Gaussian 09 GINC-KIMIK2068 CBGUSER 000231821 EM64L-G09RevD.01 21-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 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,14,5,7,11,8,16,13,6,9,12,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s3s9;s11;s12;s13s14;s4s13;s16;s5;s5;s7;s7;s8;s11;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23318.inp" -scrdir="/scratch/" chk=000231821.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 000231821 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 16 16 16 16 12 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 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 16 17 17 17 7 10 10 12 29 16 6 7 18 19 8 10 20 21 9 22 11 12 13 23 14 15 16 15 24 25 17 26 27 28 1.4621 1.3935 1.2057 1.3706 0.9922 1.215 1.5079 1.5371 1.1072 1.1068 1.3411 1.488 1.1013 1.1017 1.46 1.1056 1.4017 1.4197 1.4007 1.098 1.4016 1.4063 1.4954 1.3934 1.0858 1.0968 1.4978 1.1024 1.0985 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 12 6 6 6 7 7 18 5 5 8 1 1 1 5 5 20 6 6 9 8 8 11 1 1 2 9 9 13 3 3 9 11 11 15 12 12 15 13 13 14 4 4 13 16 16 16 26 26 27 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 29 7 18 19 18 19 19 8 10 10 5 20 21 20 21 21 9 22 22 11 12 12 2 6 6 13 23 23 9 14 14 15 16 16 15 24 24 14 25 25 13 17 17 26 27 28 27 28 28 110.8868 112.3035 105.0382 111.1229 111.5 111.5385 111.4488 106.3023 123.4122 107.2741 129.2848 106.9167 105.0268 105.2678 114.1102 113.9202 110.7126 128.9914 118.1055 112.8755 124.2731 118.7259 116.9973 117.2855 109.6883 133.0189 121.3264 119.026 119.6475 115.5662 121.7446 122.6892 119.9918 122.0864 117.9169 118.4686 121.0436 120.4877 120.509 119.053 120.438 120.448 121.6772 117.8713 112.8606 111.6451 110.9378 106.9829 107.3174 106.7773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 10 7 7 29 29 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 10 10 5 5 8 8 6 6 22 22 8 8 12 12 8 8 11 11 9 9 23 23 3 3 9 9 11 11 16 16 11 11 15 15 12 12 24 24 4 4 4 13 13 13 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 7 7 7 10 10 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 5 20 21 2 6 9 14 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 9 22 9 22 1 2 1 2 11 12 11 12 13 23 13 23 3 14 3 14 15 16 15 16 15 24 15 24 14 25 14 25 4 17 4 17 13 25 13 25 26 27 28 26 27 28 -1.8979 -123.4809 119.5906 178.1793 -0.9673 -179.9118 0.0686 173.7732 -4.4334 -65.4751 116.3183 52.9238 -125.2829 3.8905 119.5494 -111.9589 -116.5869 -0.928 127.5637 124.7736 -119.5675 8.9242 -178.2982 -0.3598 -0.5109 177.4275 3.4903 -175.4723 -174.5756 6.4619 -29.9496 150.7738 152.0241 -27.2526 179.108 -1.0034 -1.6039 178.2846 0.2352 -179.745 -179.0939 0.9259 1.4043 -177.7736 -178.4836 2.3386 179.9927 -0.1539 -0.0282 179.8252 -0.4464 179.4521 178.7653 -1.3363 -169.6575 11.0093 11.1483 -168.1848 -0.225 179.878 179.9208 0.0237 -135.1369 104.3096 -14.66 44.1876 -76.3659 164.6645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7208 LenP2D= 24057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00303 0.00716 0.00919 0.01091 0.01541 0.01695 0.01733 0.01943 0.01981 0.02009 0.02048 0.02093 0.02096 0.02127 0.02179 0.02328 0.03283 0.03546 0.03771 0.04435 0.05091 0.05488 0.06038 0.07148 0.07346 0.08127 0.09168 0.11326 0.11808 0.15206 0.15584 0.16002 0.16004 0.16026 0.16032 0.16097 0.16129 0.22184 0.22382 0.23395 0.23632 0.24337 0.24648 0.24836 0.24959 0.25059 0.25109 0.25418 0.26714 0.28228 0.30886 0.32222 0.32336 0.32884 0.32948 0.33092 0.33387 0.33437 0.33500 0.33542 0.33598 0.33818 0.34034 0.34308 0.35303 0.35838 0.36794 0.40731 0.41486 0.42501 0.43783 0.45487 0.45664 0.47858 0.49187 0.50118 0.54027 0.81155 0.93921 1.00492 RFO step: Lambda=-9.28418617D-08. 1 2 3 0.00164691 0.00000235 0.00000000 0.00000224 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 D65 D66 D67 D68 2.82138 2.68185 2.36502 2.64996 1.86929 2.39656 2.88638 2.92112 2.09209 2.08382 2.60190 2.82285 2.07913 2.08723 2.77045 2.07692 2.68990 2.71375 2.67131 2.06602 2.67395 2.68829 2.84134 2.65096 2.07458 2.06921 2.87737 2.08945 2.08950 2.07918 1.91703 1.93953 1.80344 1.92379 1.97120 1.92529 1.95833 1.88172 2.13221 1.87112 2.27986 1.83594 1.86631 1.87560 1.99614 1.96279 1.91867 2.33897 1.98944 1.95469 2.19390 2.04839 2.04086 2.08468 1.89743 2.30094 2.12828 2.05264 2.10226 2.04735 2.11300 2.12284 2.08456 2.13030 2.06832 2.09148 2.09229 2.09942 2.09835 2.06406 2.12078 2.09813 2.11158 2.07348 1.94258 1.94142 1.90416 1.85704 1.90934 1.90859 -0.33907 -2.46802 1.75582 -3.04217 0.11528 3.13447 -0.01052 2.78653 -0.35415 -1.43945 1.70306 0.66652 -2.47415 0.41493 2.45732 -1.62124 -1.64123 0.40116 2.60579 2.54359 -1.69720 0.50743 3.13267 -0.02431 -0.01008 3.11613 0.16010 -2.96296 -2.98046 0.17966 -0.09454 3.05688 3.06222 -0.06955 -3.13710 0.00135 -0.00529 3.13315 -0.00749 3.13752 -3.14013 0.00487 0.00160 -3.13825 -3.13676 0.00658 -3.13880 0.00118 -0.00075 3.13923 0.00278 -3.14029 -3.14049 -0.00038 3.13472 -0.00624 -0.00515 3.13707 -0.00318 3.13994 3.14004 -0.00003 -2.11161 2.10394 -0.00300 1.02934 -1.03828 3.13795 0.00002 -0.00009 0.00004 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 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 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00001 0.00011 -0.00011 0.00016 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00004 -0.00002 0.00008 -0.00006 -0.00001 0.00001 -0.00008 -0.00001 0.00016 0.00003 -0.00008 0.00004 0.00007 0.00007 0.00001 -0.00003 0.00002 0.00000 -0.00008 0.00001 0.00008 -0.00001 -0.00004 0.00007 -0.00021 -0.00005 0.00018 0.00004 0.00013 -0.00008 0.00005 -0.00011 0.00006 -0.00023 0.00000 0.00006 0.00006 0.00007 0.00003 -0.00003 -0.00005 0.00008 -0.00003 0.00007 -0.00004 0.00010 -0.00006 -0.00003 0.00001 -0.00013 0.00012 0.00003 -0.00003 0.00000 0.00004 -0.00007 0.00003 0.00003 -0.00004 0.00001 -0.00003 -0.00005 0.00008 0.00006 0.00004 -0.00009 0.00027 -0.00022 0.00001 -0.00017 0.00003 0.00007 -0.00081 -0.00075 -0.00082 0.00001 -0.00010 -0.00050 -0.00073 -0.00168 -0.00143 -0.00178 -0.00153 -0.00180 -0.00155 0.00133 0.00121 0.00136 0.00149 0.00137 0.00152 0.00148 0.00136 0.00151 -0.00052 0.00014 -0.00083 -0.00017 0.00099 0.00086 0.00126 0.00113 0.00105 0.00061 0.00040 -0.00004 -0.00033 -0.00051 0.00011 -0.00006 0.00012 0.00034 -0.00029 -0.00006 -0.00011 0.00018 0.00006 0.00036 0.00026 0.00025 0.00003 0.00001 0.00007 0.00021 -0.00021 -0.00007 -0.00081 -0.00088 -0.00052 -0.00059 -0.00003 -0.00017 -0.00002 -0.00016 -0.00052 -0.00034 -0.00030 -0.00046 -0.00028 -0.00024 0.00009 -0.00017 0.00002 -0.00003 -0.00001 -0.00004 -0.00001 -0.00005 0.00002 -0.00002 -0.00006 0.00015 -0.00002 -0.00001 0.00002 0.00001 -0.00005 -0.00008 0.00003 -0.00002 0.00002 0.00001 0.00011 -0.00001 0.00000 0.00000 0.00004 -0.00007 0.00002 0.00001 -0.00003 -0.00003 -0.00003 0.00001 -0.00002 -0.00007 0.00007 0.00004 0.00007 -0.00015 0.00007 -0.00008 -0.00005 -0.00004 0.00006 0.00004 0.00006 -0.00005 0.00007 -0.00003 0.00000 -0.00006 0.00006 0.00004 0.00003 -0.00007 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00003 0.00015 -0.00012 -0.00001 -0.00005 0.00006 0.00002 -0.00001 0.00000 -0.00009 0.00002 0.00007 0.00023 -0.00025 0.00010 0.00010 0.00010 -0.00028 -0.00024 -0.00024 -0.00026 -0.00019 -0.00014 -0.00108 -0.00063 -0.00092 -0.00060 -0.00101 -0.00069 -0.00097 -0.00065 0.00052 0.00044 0.00060 0.00056 0.00047 0.00064 0.00051 0.00043 0.00059 0.00041 -0.00013 0.00001 -0.00054 0.00046 0.00052 0.00082 0.00087 -0.00037 -0.00035 0.00016 0.00018 -0.00015 -0.00019 -0.00016 -0.00020 0.00020 -0.00025 0.00022 -0.00024 0.00046 0.00006 0.00050 0.00010 -0.00014 -0.00015 0.00034 0.00032 -0.00036 -0.00036 0.00003 0.00003 0.00102 0.00080 0.00062 0.00040 -0.00003 -0.00004 -0.00002 -0.00002 -0.00324 -0.00335 -0.00290 -0.00302 -0.00313 -0.00268 0.00020 -0.00028 0.00018 -0.00005 -0.00003 0.00000 -0.00002 -0.00006 0.00006 -0.00004 0.00002 0.00009 -0.00003 0.00000 -0.00006 0.00000 0.00010 -0.00005 -0.00005 0.00002 0.00010 0.00009 0.00012 -0.00003 0.00002 0.00000 -0.00004 -0.00006 0.00010 0.00000 -0.00007 0.00004 -0.00025 -0.00004 0.00016 -0.00004 0.00021 -0.00005 0.00012 -0.00026 0.00014 -0.00031 -0.00005 0.00001 0.00011 0.00011 0.00009 -0.00007 0.00002 0.00005 -0.00003 0.00001 0.00002 0.00014 -0.00004 -0.00010 -0.00001 -0.00009 0.00009 0.00002 0.00001 -0.00003 0.00000 0.00008 -0.00009 0.00002 -0.00009 0.00007 -0.00001 -0.00006 0.00007 -0.00003 0.00006 -0.00003 0.00050 -0.00047 0.00010 -0.00007 0.00014 -0.00021 -0.00105 -0.00099 -0.00108 -0.00017 -0.00024 -0.00159 -0.00135 -0.00259 -0.00202 -0.00279 -0.00222 -0.00277 -0.00220 0.00184 0.00165 0.00196 0.00204 0.00185 0.00216 0.00199 0.00179 0.00211 -0.00011 0.00001 -0.00083 -0.00071 0.00145 0.00137 0.00209 0.00201 0.00068 0.00025 0.00057 0.00014 -0.00048 -0.00069 -0.00006 -0.00027 0.00032 0.00009 -0.00007 -0.00030 0.00035 0.00024 0.00056 0.00045 0.00012 0.00009 0.00036 0.00034 -0.00029 -0.00014 -0.00018 -0.00004 0.00021 -0.00007 0.00010 -0.00018 -0.00006 -0.00021 -0.00003 -0.00018 -0.00376 -0.00370 -0.00321 -0.00348 -0.00341 -0.00292 2.82158 2.68157 2.36520 2.64991 1.86926 2.39656 2.88636 2.92106 2.09215 2.08378 2.60192 2.82294 2.07910 2.08723 2.77039 2.07691 2.69000 2.71370 2.67126 2.06604 2.67405 2.68838 2.84146 2.65093 2.07460 2.06921 2.87733 2.08939 2.08960 2.07919 1.91696 1.93957 1.80319 1.92375 1.97136 1.92525 1.95853 1.88168 2.13233 1.87086 2.27999 1.83563 1.86627 1.87562 1.99625 1.96290 1.91877 2.33890 1.98946 1.95474 2.19387 2.04840 2.04088 2.08481 1.89739 2.30084 2.12827 2.05255 2.10236 2.04736 2.11301 2.12281 2.08456 2.13039 2.06824 2.09150 2.09220 2.09949 2.09834 2.06399 2.12085 2.09809 2.11164 2.07346 1.94309 1.94096 1.90427 1.85696 1.90947 1.90838 -0.34012 -2.46901 1.75474 -3.04234 0.11504 3.13288 -0.01187 2.78393 -0.35617 -1.44224 1.70084 0.66375 -2.47635 0.41677 2.45897 -1.61928 -1.63919 0.40301 2.60795 2.54558 -1.69541 0.50953 3.13256 -0.02430 -0.01090 3.11542 0.16156 -2.96159 -2.97838 0.18166 -0.09385 3.05713 3.06278 -0.06941 -3.13758 0.00065 -0.00535 3.13289 -0.00717 3.13761 -3.14020 0.00457 0.00195 -3.13801 -3.13619 0.00703 -3.13868 0.00127 -0.00038 3.13956 0.00249 -3.14043 -3.14068 -0.00041 3.13493 -0.00632 -0.00505 3.13689 -0.00324 3.13973 3.14001 -0.00021 -2.11538 2.10025 -0.00621 1.02587 -1.04169 3.13504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000015 0.007154 0.001647 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.030563e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 11 12 13 13 14 14 15 16 17 17 17 7 10 10 12 29 16 6 7 18 19 8 10 20 21 9 22 11 12 13 23 14 15 16 15 24 25 17 26 27 28 1.493 1.4192 1.2515 1.4023 0.9892 1.2682 1.5274 1.5458 1.1071 1.1027 1.3769 1.4938 1.1002 1.1045 1.4661 1.0991 1.4234 1.4361 1.4136 1.0933 1.415 1.4226 1.5036 1.4028 1.0978 1.095 1.5226 1.1057 1.1057 1.1003 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 12 6 6 6 7 7 18 5 5 8 1 1 1 5 5 20 6 6 9 8 8 11 1 1 2 9 9 13 3 3 9 11 11 15 12 12 15 13 13 14 4 4 13 16 16 16 26 26 27 1 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 29 7 18 19 18 19 19 8 10 10 5 20 21 20 21 21 9 22 22 11 12 12 2 6 6 13 23 23 9 14 14 15 16 16 15 24 24 14 25 25 13 17 17 26 27 28 27 28 28 109.8378 111.1269 103.3298 110.2249 112.9417 110.3107 112.2039 107.8149 122.1666 107.2072 130.6262 105.1917 106.9319 107.4642 114.3705 112.4598 109.9319 134.0133 113.9866 111.9953 125.7013 117.364 116.9325 119.4432 108.7147 131.8341 121.9414 117.6075 120.4509 117.3044 121.0657 121.6296 119.4363 122.0575 118.5062 119.8327 119.8793 120.2879 120.2266 118.2617 121.5117 120.2137 120.9844 118.8019 111.3019 111.2352 109.1006 106.4003 109.3969 109.3544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 10 7 7 29 29 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 10 10 5 5 8 8 6 6 22 22 8 8 12 12 8 8 11 11 9 9 23 23 3 3 9 9 11 11 16 16 11 11 15 15 12 12 24 24 4 4 4 13 13 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 7 7 7 10 10 12 12 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 5 20 21 2 6 9 14 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 9 22 9 22 1 2 1 2 11 12 11 12 13 23 13 23 3 14 3 14 15 16 15 16 15 24 15 24 14 25 14 25 4 17 4 17 13 25 13 25 26 27 28 26 27 -19.4273 -141.4069 100.601 -174.3033 6.605 179.5919 -0.6026 159.6562 -20.2911 -82.4746 97.5781 38.1888 -141.7585 23.7735 140.7939 -92.8903 -94.0357 22.9848 149.3006 145.7372 -97.2423 29.0735 179.4889 -1.3926 -0.5774 178.5411 9.1733 -169.7651 -170.7679 10.2936 -5.4165 175.1463 175.4521 -3.9852 -179.7426 0.0771 -0.3032 179.5165 -0.429 179.7667 -179.9163 0.2793 0.0918 -179.8085 -179.7228 0.3769 -179.8399 0.0674 -0.0428 179.8645 0.1591 -179.9254 -179.9371 -0.0216 179.6063 -0.3577 -0.2949 179.7412 -0.1821 179.9052 179.911 -0.0017 -120.9866 120.547 -0.1721 58.9771 -59.4893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,15,14,5,7,11,8,16,13,6,9,12,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s3s9;s11;s12;s13s14;s4s13;s16;s5;s5;s7;s7;s8;s11;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.221691 0.000000 6.194181 5.398914 0.000000 7.669154 5.485606 6.330743 0.000000 2.410092 3.604085 4.854022 8.204029 0.000000 2.356509 2.473040 3.964974 6.711549 1.507883 0.000000 1.462138 3.468273 6.166765 8.709768 1.537122 2.416449 0.000000 3.658957 3.165481 2.713252 6.126466 2.509888 1.341139 3.709210 0.000000 4.534219 3.277018 2.360846 4.796282 3.908468 2.528698 4.929751 1.460005 0.000000 1.393479 1.205700 5.062652 6.394241 2.412560 1.488018 2.352112 2.557348 3.202016 0.000000 4.607935 2.806538 3.631227 3.619857 4.635829 3.147028 5.353349 2.530071 1.401693 3.220637 0.000000 5.811115 4.580073 1.370621 4.977078 4.938102 3.717373 6.089248 2.477808 1.419686 4.518659 2.405604 0.000000 5.871771 3.866625 4.144962 2.356664 6.018975 4.523622 6.710741 3.806492 2.443038 4.498838 1.400744 2.775479 0.000000 6.878028 5.323668 2.421691 4.176706 6.267382 4.954427 7.327700 3.786329 2.475756 5.526133 2.813887 1.401608 2.430753 0.000000 6.890525 5.017146 3.671671 2.785190 6.712605 5.266845 7.582605 4.291041 2.832694 5.503988 2.430849 2.401623 1.406272 1.393358 0.000000 6.461026 4.289474 5.639852 1.215028 7.035784 5.550113 7.502403 5.064070 3.823517 5.187583 2.534465 4.269941 1.495364 3.778351 2.486527 0.000000 5.800852 3.650480 6.491017 2.372964 6.815589 5.417534 6.998624 5.289445 4.347309 4.706055 2.952642 5.166744 2.563893 4.985455 3.829244 1.497780 0.000000 3.149510 4.276500 5.172806 8.559249 1.107182 2.168602 2.199591 2.891044 4.293637 3.146969 5.014748 5.303815 6.401882 6.640501 7.097926 7.409788 7.199295 0.000000 3.204071 4.371126 4.638404 8.780644 1.106833 2.173051 2.198199 2.820827 4.228504 3.212129 5.183462 5.001374 6.508200 6.373615 7.011857 7.650886 7.575153 1.771699 0.000000 2.045910 4.082875 7.012259 9.286678 2.226813 3.198608 1.101319 4.463495 5.689197 3.064622 6.011948 6.909454 7.379699 8.143423 8.335430 8.073762 7.450377 2.393663 2.968872 0.000000 2.049345 4.079786 6.570002 9.388828 2.224766 3.142028 1.101652 4.360683 5.563596 3.041236 6.065031 6.605732 7.376704 7.843395 8.168739 8.194853 7.713499 3.008771 2.393901 1.812391 0.000000 4.436379 4.246350 2.337241 6.897118 2.707200 2.101915 4.151294 1.105598 2.146841 3.519236 3.411907 2.636008 4.562888 4.022014 4.798971 5.912873 6.273088 2.853965 2.709611 4.853386 4.735067 0.000000 3.936396 2.066603 4.515847 3.951656 4.355087 2.928467 4.831266 2.767701 2.159624 2.627022 1.098029 3.406000 2.165500 3.911720 3.423992 2.756389 2.583020 4.704704 5.094420 5.367055 5.624871 3.771570 0.000000 7.848245 6.362380 2.692980 4.835807 7.095460 5.866046 8.219868 4.648658 3.458288 6.522907 3.899688 2.170977 3.417110 1.085816 2.157690 4.643642 5.944891 7.456267 7.080201 9.064211 8.676261 4.703909 4.997493 0.000000 7.878319 5.909317 4.579773 2.456874 7.801704 6.345764 8.634819 5.387857 3.929296 6.499840 3.417946 3.404718 2.163031 2.166319 1.096827 2.663940 4.139473 8.187154 8.099692 9.382401 9.208929 5.875792 4.318985 2.499929 0.000000 4.933020 2.762903 6.291899 3.188231 6.166646 4.804081 6.207076 4.867320 4.093375 3.907117 2.806166 5.042665 2.782958 5.061913 4.079116 2.177533 1.102431 6.675538 6.906033 6.715281 6.838132 5.925163 2.291465 6.060858 4.550497 0.000000 5.657961 3.691799 6.674896 3.015057 6.593018 5.284698 6.783570 5.218171 4.439496 4.624590 3.080205 5.399580 2.987367 5.374850 4.316620 2.159621 1.098545 6.824797 7.450979 7.095184 7.610739 6.163420 2.477349 6.373715 4.723876 1.769076 0.000000 6.610763 4.494810 7.510690 2.542841 7.818550 6.446779 7.886339 6.372869 5.419691 5.619171 4.031149 6.170399 3.483491 5.857445 4.604407 2.152515 1.100750 8.220776 8.591095 8.302593 8.565584 7.366612 3.666321 6.749097 4.701639 1.774665 1.765374 0.000000 7.153226 6.297341 0.992184 6.647799 5.802908 4.949897 7.119467 3.704828 3.225343 6.018492 4.374319 1.973635 4.640954 2.499660 3.880551 6.109394 7.110734 6.108884 5.507469 7.979395 7.471098 3.279621 5.339541 2.342882 4.619014 6.978654 7.360066 8.084242 0.000000 0.7100026 0.3152194 0.2236434 -9.98732 -9.97603 -9.96584 -9.93637 -9.93173 -9.92773 -9.92710 -9.92008 -9.91769 -9.91289 -9.90892 -9.87875 -1.02711 -1.00700 -0.96690 -0.95622 -0.80313 -0.76841 -0.72025 -0.70513 -0.68254 -0.65786 -0.62808 -0.59958 -0.57102 -0.55877 -0.51334 -0.51188 -0.47903 -0.46300 -0.45737 -0.44307 -0.41935 -0.41535 -0.40821 -0.39963 -0.39046 -0.38377 -0.38082 -0.37401 -0.36776 -0.36595 -0.35659 -0.34820 -0.33535 -0.32499 -0.32001 -0.30902 -0.30517 -0.30046 -0.27532 -0.25236 -0.23580 -0.22153 -0.20835 -0.19259 -0.10118 -0.07473 -0.03671 0.00604 0.01287 0.03986 0.04335 0.07270 0.08337 0.09538 0.11024 0.11310 0.12314 0.13750 0.14383 0.15085 0.15732 0.15948 0.16573 0.16940 0.18667 0.19086 0.19810 0.20170 0.22166 0.23001 0.23179 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13241 0.85923 0.95773 0.87828 0.98864 1.19988 1.23288 0.13847 0.39662 0.42901 1.13242 0.85922 0.97087 0.84375 1.14701 1.20055 1.07121 0.26090 0.37493 0.34818 1.13224 0.85950 0.94499 0.88794 1.18751 0.99076 1.29820 0.41229 0.20022 0.51517 1.13244 0.85923 0.97229 0.84330 1.09604 1.34335 0.96668 0.20249 0.43600 0.34597 1.17420 0.81421 0.72224 0.66398 0.87297 0.90233 0.92840 0.10481 0.15569 0.21969 1.17431 0.81399 0.74943 0.40995 0.90313 0.88960 0.82615 -0.07862 0.00643 0.15798 1.17438 0.81418 0.74856 0.61278 0.80638 0.87409 0.91969 0.07149 0.11682 0.17817 1.17436 0.81387 0.75131 0.57891 0.91607 0.92086 0.78418 0.04805 0.12271 0.20311 1.17424 0.81384 0.74998 0.41226 0.91087 0.91299 0.82501 -0.08063 -0.20654 0.21183 1.17453 0.81378 0.80368 0.21761 0.82555 0.87010 0.79829 0.03284 0.17085 0.14882 1.17437 0.81372 0.75538 0.60278 0.92154 0.96709 0.72862 0.09185 0.15787 0.21451 1.17443 0.81380 0.77715 0.33569 0.89029 0.84811 0.80465 0.02802 -0.00786 0.18427 1.17430 0.81386 0.75156 0.44846 0.91661 0.91073 0.80741 -0.23233 -0.10240 0.21798 1.17427 0.81409 0.74218 0.53912 0.90008 0.94276 0.82027 0.04252 0.18377 0.26589 1.17439 0.81397 0.75677 0.55762 0.95473 0.92191 0.73281 0.17430 0.06501 0.20372 1.17456 0.81378 0.79483 0.30765 0.87719 0.94238 0.67665 0.06980 0.08116 0.16449 1.17415 0.81423 0.72564 0.71975 0.94861 0.88570 0.92613 0.23640 0.17092 0.21990 0.50990 0.24119 0.50979 0.23961 0.51622 0.25103 0.51608 0.25046 0.50862 0.24015 0.50671 0.20503 0.51725 0.25057 0.50885 0.21279 0.50410 0.21956 0.50653 0.25331 0.50681 0.23815 0.47867 0.15248 -4.9024 -4.9066 -2.3574 7.3257 -100.8579 -87.1057 -99.0808 -4.8441 5.0961 -4.7631 -5.1764 8.5758 -3.3993 -4.8441 5.0961 -4.7631 -208.5654 -126.0302 46.0174 37.6801 -31.7080 -1.3536 -11.4909 -7.5418 1.2517 8.1165 -4214.6015 -1490.5005 -245.1320 -0.8606 -78.9452 190.8003 -124.2476 -102.9870 -115.6297 -943.5627 -689.3607 -353.4265 -76.4325 -7.5602 77.0252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,15,14,5,7,11,8,16,13,6,9,12,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s3s9;s11;s12;s13s14;s4s13;s16;s5;s5;s7;s7;s8;s11;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307917 0.000000 6.441256 5.759021 0.000000 8.008925 5.775092 6.443282 0.000000 2.414146 3.661489 4.875041 8.432560 0.000000 2.367666 2.508288 4.094880 6.906912 1.527405 0.000000 1.493010 3.558538 6.229043 8.972867 1.545789 2.410629 0.000000 3.710700 3.231843 2.753760 6.234895 2.543218 1.376865 3.708925 0.000000 4.697611 3.475592 2.424088 4.885939 3.975602 2.617285 4.997510 1.466057 0.000000 1.419173 1.251515 5.336107 6.677984 2.431933 1.493787 2.383532 2.608742 3.369108 0.000000 4.799429 2.966297 3.707584 3.691374 4.772838 3.259183 5.489065 2.571201 1.423434 3.386861 0.000000 6.045317 4.906167 1.402297 5.064968 4.976117 3.824591 6.162689 2.479310 1.436055 4.766702 2.437244 0.000000 6.146454 4.143239 4.224976 2.405871 6.171285 4.665630 6.890812 3.856717 2.480622 4.743309 1.413595 2.822908 0.000000 7.167720 5.703184 2.452850 4.227463 6.331961 5.080039 7.442581 3.797088 2.489125 5.815506 2.823583 1.414995 2.449688 0.000000 7.209703 5.393013 3.727304 2.824918 6.834134 5.417027 7.752786 4.329184 2.865970 5.805093 2.449201 2.438256 1.422583 1.402829 0.000000 6.744016 4.513838 5.728249 1.268203 7.220157 5.694257 7.720692 5.123642 3.866642 5.413041 2.552495 4.326023 1.503574 3.810507 2.515180 0.000000 6.086685 3.787639 6.617920 2.432066 7.048752 5.574404 7.272447 5.372383 4.413083 4.905230 2.990563 5.254454 2.604831 5.054311 3.896486 1.522637 0.000000 2.958554 4.146490 5.172217 8.842442 1.107087 2.174342 2.191607 3.017733 4.409212 3.006380 5.218015 5.342989 6.592465 6.693593 7.225679 7.640312 7.468817 0.000000 3.330152 4.539225 4.612602 8.914187 1.102708 2.204989 2.212180 2.786861 4.227151 3.331568 5.236602 4.981569 6.579995 6.379280 7.061669 7.749803 7.734606 1.785662 0.000000 2.096753 4.314133 7.101541 9.879982 2.236854 3.324653 1.100226 4.620300 5.941914 3.217697 6.422723 7.097374 7.829255 8.395660 8.712629 8.617871 8.088393 2.418735 2.853794 0.000000 2.106853 4.047472 6.472296 9.278176 2.216743 2.964085 1.104516 4.122157 5.354095 2.954280 5.861656 6.449276 7.220780 7.709214 8.041104 8.051385 7.630876 3.078061 2.438916 1.805269 0.000000 4.412037 4.286206 2.226239 7.020199 2.652735 2.081833 4.054348 1.099057 2.136399 3.519813 3.472507 2.551900 4.614494 3.966116 4.802341 5.989420 6.382944 3.001552 2.514384 4.883858 4.413108 0.000000 4.034105 1.967775 4.578432 4.043761 4.500175 2.992373 4.952860 2.794420 2.159581 2.655029 1.093288 3.423086 2.181746 3.916812 3.445348 2.785569 2.618995 4.957501 5.142845 5.838800 5.370413 3.851815 0.000000 8.163744 6.785220 2.697060 4.887641 7.145169 5.997001 8.333170 4.659826 3.478544 6.839317 3.921380 2.180632 3.447187 1.097820 2.174070 4.688364 6.029091 7.473934 7.076240 9.277374 8.567681 4.626501 5.014581 0.000000 8.218780 6.300767 4.632064 2.465017 7.925602 6.497279 8.817386 5.424151 3.960560 6.812587 3.430419 3.441983 2.167456 2.184636 1.094981 2.682481 4.197124 8.309489 8.152234 9.778799 9.090311 5.877227 4.337104 2.528867 0.000000 5.446440 3.238650 6.576068 3.168353 6.577869 5.143457 6.645164 5.091303 4.295308 4.354599 2.948719 5.273350 2.900657 5.256156 4.239321 2.182702 1.105690 7.127406 7.236674 7.498397 6.885653 6.138113 2.388773 6.271206 4.674662 0.000000 5.621008 3.338102 6.581850 3.165300 6.604541 5.188203 6.841117 5.103459 4.306196 4.465510 2.959206 5.278250 2.903226 5.256428 4.238309 2.181886 1.105717 6.888250 7.391533 7.562491 7.342242 6.126620 2.402220 6.269574 4.670321 1.770746 0.000000 6.979041 4.703965 7.647891 2.535995 8.094486 6.639484 8.233970 6.472282 5.495590 5.879444 4.072262 6.266227 3.514742 5.928681 4.664761 2.150672 1.100256 8.504821 8.803001 9.016502 8.576461 7.482213 3.709984 6.836252 4.748900 1.800324 1.799873 0.000000 7.428321 6.685715 0.989184 6.714678 5.827945 5.084014 7.195792 3.740121 3.267891 6.312267 4.421199 1.986168 4.685781 2.505788 3.900147 6.161778 7.206459 6.092107 5.499700 8.059816 7.407607 3.183392 5.376814 2.320685 4.636513 7.234775 7.236185 8.187774 0.000000 0.6908865 0.2972889 0.2093732 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7159 LenP2D= 23789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.25D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -802.123878979363 -802.121785796986 0.002093182377 -801.725051247513 0.396734549473 -802.310501924171 -0.585450676658 -802.310990938523 -0.000489014352 -802.405305458172 -0.094314519649 -802.447738650039 -0.042433191867 -802.449756082857 -0.002017432818 -802.450084473464 -0.000328390607 -802.450264468037 -0.000179994573 -802.450297192946 -0.000032724909 -802.450315036547 -0.000017843601 -802.450308833306 0.000006203241 -802.450306813767 0.000002019539 -802.450309502239 -0.000002688472 -802.450309492357 0.000000009882 -802.450309528199 -0.000000035842 -802.450309531656 -0.000000003457 -802.450309531803 -0.000000000147 -802.450309531849 -0.000000000046 -802.450309531844 0.000000000005 -802.450309532 21 7.996540156176e+02 -4.171707419090e+03 1.421536481720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92873503e+00 -1.93040087e+00 -9.27485547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006406522 0.006428749 0.002534111 0.062367883 0.024221504 0.024965580 -0.014141689 -0.024517237 -0.001442042 0.076949158 -0.011948358 0.006530576 -0.009524968 -0.010408514 -0.008544300 -0.018921787 0.019440117 0.002712019 -0.011807825 0.006018391 0.001930311 0.017572087 -0.024040688 -0.008683456 -0.000643553 -0.000366731 -0.000161336 -0.036252300 -0.017284901 -0.014838623 -0.000939985 0.014486564 -0.002642736 0.001568183 0.004271258 -0.002036616 0.004034016 0.005248020 0.000062339 0.001978408 0.003016565 -0.000174328 0.011726632 -0.006177869 0.002764283 -0.061188268 0.005716122 -0.005717197 -0.006112490 0.018452598 0.007825603 -0.000263243 0.001017428 0.000974244 0.000391833 0.001296456 -0.000189531 -0.004911535 -0.003134511 -0.001081641 -0.004438589 -0.001979586 -0.003270549 -0.001812815 0.003400500 0.004503270 0.002895547 -0.006914554 0.001380147 0.001594576 -0.007528473 0.000746727 -0.000899120 0.001998281 -0.000206441 -0.002643936 -0.001801174 -0.000904681 -0.002497901 0.000100454 -0.005661759 0.003728391 -0.001921577 -0.000709927 -0.001400186 0.002911165 -0.000664047 0.076949158 0.015584277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.468202808448 -802.468218481424 -0.000015672976 -802.468217864097 0.000000617327 -802.468218590082 -0.000000725986 -802.468218626438 -0.000000036356 -802.468218633419 -0.000000006980 -802.468218633632 -0.000000000213 -802.468218633679 -0.000000000047 -802.468218633705 -0.000000000026 -802.468218634 9 7.986966280284e+02 -4.125933133252e+03 1.399144088891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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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 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.218686 -0.254735 -0.438465 -0.232730 -0.553536 0.169585 -0.304079 -0.351175 0.340683 0.163407 -0.495560 0.120351 0.325743 -0.405550 -0.355919 0.088901 -0.783577 0.249531 0.245817 0.233746 0.229611 0.262687 0.331638 0.224339 0.283766 0.251787 0.248520 0.254263 0.369637 0.00000 -1.89071330e+00 -2.28562758e+00 -4.90291496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8057 -5.8095 -1.2462 7.6419 -100.3419 -91.8788 -98.9401 -2.8366 -0.1494 1.2954 -3.2883 5.1748 -1.8865 -2.8366 -0.1494 1.2954 -224.8510 -156.9703 61.3447 51.9322 -39.0767 -4.9267 -14.6980 -8.3274 10.3699 3.0454 -4429.3604 -1687.4868 -221.7975 47.5409 -218.4401 265.5575 -32.0662 -186.9709 -88.4171 -1019.7103 -731.8275 -361.8127 -51.8284 -68.2293 78.3283 0 -802.4682186 7.217E-9 3.046E-5 -2.4448017,3.8473511,-1.4025494,-2.108938,-0.1110891,0.9630795 C01 [X(C13H12O4)] -1.8907133 -2.2856276 -0.4902915 @ 0.000093944 -0.000024695 -0.000023217 0.000045332 0.000010579 -0.000007961 0.000007508 0.000011007 0.000017103 -0.000038143 -0.000002113 -0.000034926 -0.000004703 0.000022665 0.000008170 0.000036945 -0.000074305 -0.000006553 -0.000032046 -0.000040340 0.000007338 -0.000044970 0.000012777 0.000013747 0.000056811 0.000000699 -0.000034563 -0.000136250 0.000074816 0.000019050 -0.000039321 -0.000020914 0.000009777 -0.000045711 -0.000003999 0.000003198 -0.000040641 -0.000004208 0.000040115 0.000027814 0.000006469 0.000006867 0.000002170 -0.000007309 -0.000007263 0.000076387 0.000017490 -0.000001985 -0.000027328 -0.000017478 0.000065585 0.000003694 0.000008188 -0.000009424 0.000005498 0.000005828 -0.000010428 0.000008546 0.000004524 0.000008160 0.000012664 0.000006424 0.000005373 0.000004154 -0.000005309 0.000012276 0.000008001 0.000001470 -0.000012053 -0.000008300 -0.000001989 -0.000005791 -0.000000044 -0.000000293 -0.000003950 -0.000002147 -0.000003596 -0.000022255 0.000034708 0.000006895 -0.000018563 -0.000004773 0.000010207 -0.000000505 0.000000200 0.000006511 -0.000017323 220.1366999999999 AuxInfo=1/0/N:17,15,14,5,7,11,8,16,13,6,9,12,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s3s9;s11;s12;s13s14;s4s13;s16;s5;s5;s7;s7;s8;s11;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000231821 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,15,14,5,7,11,8,16,13,6,9,12,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s3s9;s11;s12;s13s14;s4s13;s16;s5;s5;s7;s7;s8;s11;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24151.inp" -scrdir="/scratch/" chk=000231821-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 000231821 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 16 16 16 16 12 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 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 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 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 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| 0.000141 0.000045 0.045360 0.013744 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.175531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1125.6241945419 194 456 194 61 61 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,15,14,5,7,11,8,16,13,6,9,12,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s3s9;s11;s12;s13s14;s4s13;s16;s5;s5;s7;s7;s8;s11;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307917 0.000000 6.441256 5.759022 0.000000 8.008926 5.775093 6.443283 0.000000 2.414145 3.661488 4.875041 8.432560 0.000000 2.367665 2.508288 4.094880 6.906913 1.527404 0.000000 1.493009 3.558538 6.229043 8.972867 1.545789 2.410629 0.000000 3.710700 3.231842 2.753760 6.234895 2.543218 1.376865 3.708925 0.000000 4.697611 3.475592 2.424088 4.885940 3.975601 2.617285 4.997510 1.466057 0.000000 1.419172 1.251515 5.336108 6.677985 2.431932 1.493787 2.383532 2.608742 3.369109 0.000000 4.799429 2.966297 3.707584 3.691374 4.772838 3.259183 5.489065 2.571201 1.423435 3.386862 0.000000 6.045317 4.906168 1.402297 5.064968 4.976117 3.824591 6.162689 2.479310 1.436055 4.766703 2.437245 0.000000 6.146454 4.143239 4.224976 2.405872 6.171284 4.665629 6.890812 3.856717 2.480622 4.743310 1.413595 2.822908 0.000000 7.167720 5.703184 2.452850 4.227463 6.331961 5.080039 7.442580 3.797087 2.489124 5.815506 2.823583 1.414995 2.449687 0.000000 7.209702 5.393013 3.727304 2.824918 6.834134 5.417027 7.752786 4.329183 2.865970 5.805093 2.449201 2.438256 1.422583 1.402828 0.000000 6.744016 4.513838 5.728250 1.268204 7.220156 5.694257 7.720691 5.123641 3.866642 5.413041 2.552494 4.326023 1.503575 3.810507 2.515180 0.000000 6.086685 3.787639 6.617921 2.432067 7.048752 5.574405 7.272447 5.372383 4.413084 4.905231 2.990563 5.254455 2.604831 5.054311 3.896486 1.522636 0.000000 2.958553 4.146490 5.172217 8.842443 1.107087 2.174342 2.191608 3.017733 4.409213 3.006380 5.218015 5.342989 6.592465 6.693593 7.225679 7.640312 7.468818 0.000000 3.330152 4.539226 4.612602 8.914188 1.102709 2.204989 2.212181 2.786862 4.227152 3.331569 5.236603 4.981569 6.579995 6.379281 7.061669 7.749804 7.734607 1.785663 0.000000 2.096752 4.314132 7.101541 9.879982 2.236854 3.324652 1.100226 4.620300 5.941914 3.217696 6.422723 7.097374 7.829254 8.395660 8.712629 8.617871 8.088393 2.418735 2.853795 0.000000 2.106852 4.047472 6.472296 9.278177 2.216743 2.964085 1.104516 4.122157 5.354095 2.954279 5.861656 6.449277 7.220780 7.709214 8.041103 8.051385 7.630877 3.078061 2.438916 1.805269 0.000000 4.412037 4.286205 2.226239 7.020198 2.652735 2.081833 4.054348 1.099057 2.136398 3.519813 3.472507 2.551900 4.614493 3.966116 4.802341 5.989419 6.382944 3.001552 2.514385 4.883858 4.413108 0.000000 4.034105 1.967775 4.578433 4.043761 4.500174 2.992373 4.952860 2.794420 2.159582 2.655029 1.093288 3.423087 2.181746 3.916812 3.445348 2.785568 2.618995 4.957501 5.142846 5.838800 5.370413 3.851815 0.000000 8.163744 6.785220 2.697060 4.887642 7.145169 5.997001 8.333170 4.659826 3.478544 6.839318 3.921380 2.180632 3.447187 1.097821 2.174070 4.688364 6.029091 7.473934 7.076240 9.277374 8.567681 4.626501 5.014582 0.000000 8.218780 6.300768 4.632065 2.465016 7.925602 6.497279 8.817387 5.424152 3.960561 6.812588 3.430419 3.441984 2.167456 2.184636 1.094981 2.682481 4.197124 8.309490 8.152235 9.778799 9.090312 5.877227 4.337104 2.528868 0.000000 5.446440 3.238650 6.576068 3.168354 6.577869 5.143457 6.645164 5.091303 4.295309 4.354599 2.948719 5.273351 2.900658 5.256156 4.239322 2.182702 1.105690 7.127407 7.236675 7.498396 6.885654 6.138112 2.388772 6.271207 4.674662 0.000000 5.621009 3.338102 6.581850 3.165301 6.604541 5.188203 6.841117 5.103459 4.306197 4.465510 2.959205 5.278251 2.903227 5.256427 4.238309 2.181887 1.105717 6.888250 7.391534 7.562491 7.342241 6.126619 2.402220 6.269575 4.670321 1.770746 0.000000 6.979041 4.703965 7.647891 2.535996 8.094485 6.639484 8.233970 6.472281 5.495589 5.879444 4.072261 6.266227 3.514742 5.928680 4.664760 2.150671 1.100255 8.504821 8.803001 9.016501 8.576461 7.482212 3.709983 6.836252 4.748899 1.800324 1.799872 0.000000 7.428320 6.685715 0.989183 6.714677 5.827945 5.084014 7.195792 3.740120 3.267890 6.312267 4.421199 1.986167 4.685780 2.505788 3.900146 6.161777 7.206458 6.092108 5.499700 8.059816 7.407607 3.183392 5.376814 2.320684 4.636514 7.234775 7.236185 8.187772 0.000000 C13H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,15,14,5,7,11,8,16,13,6,9,12,10,4,3,2,1/CRV:2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:29OO1OO1CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s2s6;s9;s3s9;s11;s12;s13s14;s4s13;s16;s5;s5;s7;s7;s8;s11;s14;s15;s17;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6908865 0.2972889 0.2093732 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 41434 LenC2= 7159 LenP2D= 23789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.25D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -802.149994693489 -802.134340089924 0.015654603565 -801.842869774845 0.291470315078 -802.301082879849 -0.458213105004 -802.361805641117 -0.060722761268 -802.422713668792 -0.060908027675 -802.464780516176 -0.042066847384 -802.467232677655 -0.002452161478 -802.467816673595 -0.000583995940 -802.468140863360 -0.000324189766 -802.468199190900 -0.000058327539 -802.468212202586 -0.000013011687 -802.468197654898 0.000014547688 -802.468197192560 0.000000462339 -802.468197962667 -0.000000770108 -802.468197995786 -0.000000033119 -802.468198024962 -0.000000029176 -802.468198029951 -0.000000004989 -802.468198030103 -0.000000000152 -802.468198030099 0.000000000004 -802.468198030112 -0.000000000013 -802.468198030 21 7.986967704944e+02 -4.125933543186e+03 1.399144380119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614099. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 7.78D+02 1.87D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 2.14D+02 2.17D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 7.44D-01 1.32D-01. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 6.07D-04 2.49D-03. 66 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 8.42D-08 2.35D-05. 11 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 8.82D-12 2.57D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 1.49D-15 5.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.757 -4.702 181.776 -2.010 0.866 73.752 516.024 -14.512 381.292 -7.860 4.311 115.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1595.400S 2017-12-21T00:29:49.000+01:00 -18.82288 -18.80673 -18.76383 -18.74612 -10.03325 -9.99686 -9.98456 -9.97051 -9.94297 -9.93952 -9.93722 -9.93037 -9.93001 -9.92680 -9.92117 -9.91781 -9.88734 -1.00738 -1.00166 -0.94075 -0.94017 -0.80110 -0.76299 -0.72068 -0.70651 -0.68100 -0.65848 -0.62651 -0.59791 -0.57054 -0.55953 -0.51618 -0.51114 -0.48353 -0.45846 -0.45697 -0.44273 -0.41818 -0.41467 -0.40875 -0.39332 -0.38614 -0.38122 -0.37703 -0.37527 -0.37189 -0.36873 -0.35230 -0.34801 -0.33657 -0.32573 -0.32275 -0.31282 -0.30390 -0.29944 -0.28007 -0.25540 -0.23358 -0.22897 -0.21218 -0.19608 -0.11163 -0.08792 -0.04402 -0.00710 0.00927 0.02958 0.03498 0.07438 0.07754 0.08815 0.10417 0.10647 0.11567 0.13577 0.13805 0.14324 0.15163 0.15390 0.16309 0.16549 0.17506 0.18242 0.19046 0.19985 0.21232 0.21666 0.22555 0.22990 0.23377 0.24387 0.25183 0.25349 0.26457 0.26820 0.26889 0.27499 0.27838 0.29646 0.30162 0.30883 0.31412 0.32410 0.32853 0.34116 0.34586 0.35064 0.35698 0.36234 0.37410 0.38577 0.38849 0.39209 0.39795 0.40568 0.41589 0.41724 0.42911 0.44400 0.45695 0.46988 0.47882 0.50068 0.50192 0.50716 0.51719 0.53008 0.54992 0.58082 0.59486 0.60442 0.61767 0.64294 0.65577 0.69403 0.69973 0.71543 0.74430 0.75552 0.76551 0.76997 0.80995 0.82293 0.82439 0.84155 0.85230 0.88381 0.88986 0.90519 0.91920 0.93012 0.95427 0.97878 0.98132 0.99661 1.00768 1.03810 1.04965 1.06713 1.07938 1.08889 1.10072 1.12468 1.13680 1.15852 1.16776 1.20517 1.24181 1.27837 1.32263 1.40240 1.42988 1.47438 1.65806 1.67918 1.69291 1.81934 22.26603 22.45004 22.49537 22.50908 22.52951 22.56734 22.60264 22.62227 22.63561 22.68248 22.71542 22.75459 22.79405 41.48881 41.49531 41.54517 41.57134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H -0.218626 -0.254753 -0.438464 -0.232714 -0.553482 0.169599 -0.304276 -0.351164 0.340771 0.163329 -0.495680 0.120501 0.325887 -0.405574 -0.356034 0.088831 -0.783509 0.249550 0.245800 0.233789 0.229670 0.262695 0.331590 0.224317 0.283819 0.251767 0.248498 0.254238 0.369627 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.218626 -0.254753 -0.068837 -0.232714 -0.058132 0.169599 0.159182 -0.088469 0.340771 0.163329 -0.164090 0.120501 0.325887 -0.181257 -0.072215 0.088831 -0.029006 0.00000 1.45126788e+00 2.63308776e+00 2.09432842e-02 2.56756857e+02 -4.70229226e+00 1.81776465e+02 -2.01023110e+00 8.65594676e-01 7.37523606e+01 -7.2468 -5.5967 -0.0008 0.0006 0.0009 4.2575 36.0003 46.0600 65.9256 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9784 46.0451 65.9193 84.6789 101.6038 120.4596 134.7886 171.3747 194.7180 223.2148 245.8711 261.7099 323.3804 331.8814 370.8887 393.2955 429.2846 459.3087 478.2103 497.7710 512.9450 563.0438 594.8747 628.8316 653.1128 659.0495 669.9549 721.2474 742.1817 761.0597 793.3617 825.6301 842.6429 921.6311 937.3727 950.4714 955.4843 973.0397 993.2100 995.5875 1017.3745 1027.7184 1058.6326 1071.0403 1097.5496 1152.7051 1161.0667 1169.1292 1190.3114 1203.7014 1248.7884 1281.9690 1287.1647 1331.9421 1339.1061 1373.8416 1385.6630 1403.7696 1430.3595 1443.7708 1457.4703 1457.7385 1487.0587 1492.7015 1570.2831 1601.1941 1602.9492 1634.8412 1655.1769 2990.3286 2991.8483 3022.8135 3071.4804 3072.1016 3107.6421 3111.6100 3116.1248 3127.1767 3145.9198 3160.4257 3582.4721 4.3049 5.2383 3.8537 6.0595 5.1137 1.6059 1.6556 3.5976 5.3352 6.0310 4.3950 5.5981 4.2602 5.5220 3.5951 1.1270 4.9663 5.9299 3.1931 4.3859 3.3274 5.5778 6.3137 2.6872 5.3614 3.4258 6.0743 6.6272 6.9400 4.0554 6.1658 1.4479 1.7103 4.6707 3.1075 1.6045 1.9526 1.4010 1.8008 2.3834 4.0352 1.8393 1.6529 2.3276 2.0792 2.1434 1.3972 1.2421 1.6362 1.5763 2.3894 1.9044 2.1494 1.4549 1.3461 1.2830 2.4112 5.0818 2.0640 1.1068 1.0483 1.0887 1.0903 2.6386 6.3553 6.9858 7.5106 7.7492 8.7748 1.0378 1.0652 1.0637 1.0971 1.0960 1.0871 1.1058 1.0898 1.1000 1.0945 1.0947 1.0661 0.0033 0.0065 0.0099 0.0256 0.0311 0.0137 0.0177 0.0623 0.1192 0.1770 0.1565 0.2259 0.2625 0.3584 0.2914 0.1027 0.5392 0.7371 0.4302 0.6403 0.5158 1.0418 1.3164 0.6261 1.3474 0.8767 1.6064 2.0312 2.2523 1.3840 2.2866 0.5815 0.7155 2.3375 1.6087 0.8540 1.0503 0.7816 1.0466 1.3919 2.4608 1.1446 1.0914 1.5731 1.4757 1.6780 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