Gaussian 09 GINC-KIMIK2034 CBGUSER 000246587 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,7,9,5,6,8,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:25OO1OO1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s7;s9s10;s1s2s8;s3s4s8;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6259.inp" -scrdir="/scratch/" chk=000246587.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246587 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 16 16 16 16 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 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 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 (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 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 6 12 12 13 25 13 6 7 8 14 9 15 10 16 17 12 13 18 11 19 20 11 21 22 23 24 1.476 1.382 1.1966 1.3726 0.9975 1.2057 1.5527 1.5291 1.5481 1.1237 1.5286 1.1081 1.5316 1.1105 1.1085 1.5327 1.5036 1.1254 1.5296 1.1104 1.1083 1.5326 1.1073 1.1072 1.1075 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 16 5 5 5 12 12 13 6 6 6 11 11 19 7 7 7 11 11 21 9 9 9 10 10 23 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 25 7 8 14 8 14 14 5 9 15 9 15 15 10 16 17 16 17 17 12 13 18 13 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 2 8 8 4 8 8 111.4391 112.8242 114.6715 103.2028 108.0782 114.4869 107.9837 108.0796 104.5769 105.7475 103.5031 116.4837 112.3823 112.6606 113.6292 108.693 109.6833 109.208 109.9519 105.3342 104.0368 111.9654 110.6994 112.5289 107.9685 109.484 112.2342 109.3228 109.5582 110.0885 110.543 104.8271 110.718 109.7384 110.3577 110.0997 110.0749 105.7369 110.6989 109.6795 110.2547 110.1367 110.1769 105.7812 120.2798 109.2728 130.4435 120.8099 109.2382 129.9225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 12 6 6 25 25 7 7 7 8 8 8 14 14 14 6 6 6 8 8 8 14 14 14 6 6 6 7 7 7 14 14 14 1 1 1 5 5 5 15 15 15 5 5 5 16 16 16 17 17 17 5 5 13 13 18 18 5 5 12 12 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 9 15 2 8 4 8 1 9 15 1 9 15 1 9 15 10 16 17 10 16 17 10 16 17 12 13 18 12 13 18 12 13 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 3 4 3 4 3 4 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 19.6128 -103.8966 137.4578 175.6945 -3.6629 -4.0542 177.731 -152.0039 -35.7169 96.4031 -26.8154 89.4716 -138.4084 87.5087 -156.2043 -24.0843 41.0426 -80.769 164.552 -77.9956 160.1928 45.5138 161.5822 39.7706 -74.9083 24.5226 146.3047 -91.2246 149.8306 -88.3873 34.0834 -89.8005 31.9816 154.4523 158.3771 35.9281 -78.4246 42.7417 -79.7073 165.94 -89.2504 148.3006 33.9479 -54.1781 -175.9178 67.9473 67.3469 -54.3928 -170.5278 -177.5409 60.7194 -55.4156 -13.8418 166.8874 -135.2491 45.4801 103.8107 -75.4601 137.0699 -40.9307 -106.1583 75.841 13.9099 -164.0908 -55.208 -176.9423 66.9634 66.8061 -54.9282 -171.0225 -177.8511 60.4146 -55.6797 61.273 -177.2618 -60.9439 -177.1998 -55.7346 60.5833 -61.0177 60.4475 176.7654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4991 LenP2D= 17616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.82D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00426 0.00531 0.00601 0.00702 0.01774 0.02044 0.02151 0.02556 0.03280 0.03641 0.03961 0.04065 0.04156 0.04363 0.04661 0.04800 0.04910 0.05065 0.05291 0.05584 0.05772 0.06029 0.06430 0.07156 0.07305 0.07618 0.07981 0.08020 0.08117 0.08491 0.09489 0.11838 0.12026 0.13874 0.14917 0.15744 0.17458 0.19232 0.21208 0.24471 0.24667 0.25101 0.25814 0.26841 0.27789 0.27966 0.28106 0.28855 0.29440 0.30218 0.31143 0.31276 0.31965 0.32539 0.32640 0.32733 0.32784 0.32858 0.32864 0.32895 0.32912 0.32945 0.33723 0.46209 0.48148 0.50162 0.91342 1.03433 RFO step: Lambda=-1.31873084D-08. 1 2 0.00017033 0.00000002 0.00000006 0.00000006 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 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.84801 2.65828 2.33814 2.63619 1.88219 2.36114 2.93537 2.92268 2.92549 2.09248 2.91200 2.08363 2.92226 2.09521 2.09164 2.94968 2.86719 2.08835 2.92434 2.09395 2.08754 2.92156 2.09040 2.09636 2.08958 2.09657 1.91280 1.91382 1.98645 1.78223 1.89329 2.03736 1.90108 1.85369 1.81187 1.90186 1.84055 1.99991 1.95668 1.94057 1.98130 1.88601 1.91047 1.89268 1.93629 1.85180 1.80058 1.98233 1.97273 1.93871 1.87422 1.89159 1.94137 1.90449 1.90846 1.90245 1.94351 1.86149 1.93165 1.90916 1.92949 1.92741 1.90659 1.85828 1.92699 1.90922 1.92151 1.93100 1.91095 1.86319 2.14506 1.89463 2.24349 2.14517 1.93603 2.20199 0.43895 -1.69939 2.49916 3.06770 -0.07782 -0.07075 3.07064 -2.82222 -0.75009 1.48292 -0.61089 1.46124 -2.58894 1.34185 -2.86920 -0.63620 0.77767 -1.32230 2.95157 -1.29281 2.89042 0.88110 2.89244 0.79248 -1.21684 0.55833 2.65865 -1.46013 2.73626 -1.44661 0.71780 -1.42394 0.67638 2.84079 2.88740 0.78792 -1.24207 0.86669 -1.23279 3.02040 -1.37445 2.80925 0.77926 -0.92871 -3.05618 1.18615 1.16748 -0.95999 -3.00085 -3.08861 1.06710 -0.97376 -0.31428 2.82311 -2.44419 0.69319 1.77346 -1.37234 2.57806 -0.56374 -1.68476 1.45662 0.37024 -2.77155 -1.01135 -3.14033 1.10065 1.08933 -1.03964 -3.08185 3.13827 1.00930 -1.03291 1.04365 -3.12345 -1.07463 -3.12282 -1.00674 1.04209 -1.08471 1.03138 3.08020 0.00002 0.00001 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00003 0.00002 -0.00003 0.00000 -0.00004 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00005 0.00002 -0.00003 0.00002 0.00001 -0.00008 -0.00004 -0.00004 0.00000 0.00004 0.00004 0.00001 0.00008 -0.00003 0.00004 0.00005 0.00012 0.00030 0.00052 0.00028 0.00050 0.00023 0.00045 0.00005 0.00011 0.00009 0.00000 0.00006 0.00003 0.00001 0.00008 0.00005 -0.00002 -0.00007 -0.00004 -0.00005 -0.00010 -0.00007 -0.00006 -0.00011 -0.00008 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00005 -0.00001 -0.00002 -0.00006 -0.00001 0.00000 0.00008 -0.00002 -0.00003 0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00006 0.00000 0.00001 0.00004 -0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00000 0.00003 0.00003 0.00005 0.00000 0.00010 0.00001 -0.00001 -0.00010 -0.00004 -0.00008 0.00003 -0.00005 -0.00009 0.00002 -0.00010 -0.00014 -0.00003 0.00007 0.00014 0.00012 0.00009 0.00016 0.00014 0.00014 0.00021 0.00019 0.00006 0.00009 0.00007 0.00005 0.00008 0.00006 0.00004 0.00007 0.00005 -0.00004 -0.00010 -0.00011 -0.00001 -0.00007 -0.00008 -0.00008 -0.00013 -0.00014 0.00002 0.00002 0.00003 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00004 -0.00014 -0.00005 -0.00015 -0.00009 -0.00019 0.00003 -0.00006 0.00005 -0.00004 0.00009 0.00000 0.00008 0.00008 0.00010 0.00014 0.00013 0.00015 0.00011 0.00011 0.00013 -0.00008 -0.00009 -0.00010 -0.00004 -0.00005 -0.00006 -0.00007 -0.00008 -0.00009 0.00008 0.00004 0.00007 0.00003 0.00003 0.00003 -0.00002 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00009 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 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0.00019 0.00018 0.00013 0.00018 0.00018 -0.00010 -0.00016 -0.00015 -0.00009 -0.00015 -0.00014 -0.00013 -0.00018 -0.00017 2.84808 2.65832 2.33821 2.63622 1.88223 2.36117 2.93535 2.92273 2.92542 2.09248 2.91200 2.08363 2.92227 2.09519 2.09162 2.94959 2.86717 2.08836 2.92435 2.09395 2.08752 2.92157 2.09041 2.09634 2.08959 2.09654 1.91274 1.91375 1.98647 1.78225 1.89331 2.03738 1.90111 1.85357 1.81184 1.90186 1.84052 1.99988 1.95667 1.94065 1.98124 1.88598 1.91046 1.89261 1.93639 1.85187 1.80057 1.98240 1.97271 1.93866 1.87425 1.89156 1.94139 1.90448 1.90849 1.90245 1.94345 1.86152 1.93166 1.90919 1.92948 1.92735 1.90663 1.85826 1.92706 1.90917 1.92151 1.93095 1.91095 1.86322 2.14495 1.89467 2.24356 2.14507 1.93607 2.20205 0.43896 -1.69933 2.49914 3.06773 -0.07781 -0.07089 3.07062 -2.82232 -0.75022 1.48287 -0.61094 1.46115 -2.58894 1.34170 -2.86940 -0.63631 0.77782 -1.32200 2.95181 -1.29271 2.89066 0.88128 2.89265 0.79283 -1.21654 0.55839 2.65868 -1.46009 2.73636 -1.44654 0.71788 -1.42387 0.67642 2.84084 2.88731 0.78783 -1.24220 0.86665 -1.23284 3.02032 -1.37452 2.80917 0.77914 -0.92872 -3.05614 1.18619 1.16734 -0.96008 -3.00093 -3.08865 1.06712 -0.97373 -0.31431 2.82304 -2.44427 0.69308 1.77342 -1.37241 2.57839 -0.56328 -1.68444 1.45708 0.37056 -2.77111 -1.01122 -3.14014 1.10083 1.08947 -1.03945 -3.08167 3.13840 1.00948 -1.03274 1.04355 -3.12361 -1.07478 -3.12291 -1.00689 1.04195 -1.08483 1.03119 3.08003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.000931 0.000170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.899836e-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 1 1 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 6 12 12 13 25 13 6 7 8 14 9 15 10 16 17 12 13 18 11 19 20 11 21 22 23 24 1.5071 1.4067 1.2373 1.395 0.996 1.2495 1.5533 1.5466 1.5481 1.1073 1.541 1.1026 1.5464 1.1087 1.1068 1.5609 1.5173 1.1051 1.5475 1.1081 1.1047 1.546 1.1062 1.1093 1.1058 1.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 13 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 16 5 5 5 12 12 13 6 6 6 11 11 19 7 7 7 11 11 21 9 9 9 10 10 23 1 1 2 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 12 25 7 8 14 8 14 14 5 9 15 9 15 15 10 16 17 16 17 17 12 13 18 13 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 2 8 8 4 8 8 109.5954 109.6537 113.8154 102.1141 108.4774 116.732 108.9239 106.2084 103.8126 108.9688 105.4556 114.5863 112.1097 111.1863 113.5203 108.0601 109.4617 108.4424 110.941 106.1005 103.1655 113.5789 113.0293 111.0801 107.385 108.3799 111.2325 109.1194 109.3469 109.0021 111.3551 106.6556 110.6751 109.3868 110.5516 110.4327 109.2393 106.4715 110.4086 109.3903 110.0944 110.6382 109.4895 106.753 122.9029 108.5541 128.5426 122.909 110.9261 126.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 12 12 12 6 6 25 25 7 7 7 8 8 8 14 14 14 6 6 6 8 8 8 14 14 14 6 6 6 7 7 7 14 14 14 1 1 1 5 5 5 15 15 15 5 5 5 16 16 16 17 17 17 5 5 13 13 18 18 5 5 12 12 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 12 12 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 9 15 2 8 4 8 1 9 15 1 9 15 1 9 15 10 16 17 10 16 17 10 16 17 12 13 18 12 13 18 12 13 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 1 2 1 2 1 2 3 4 3 4 3 4 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 25.15 -97.3678 143.1913 175.7661 -4.4586 -4.0539 175.9348 -161.7011 -42.9767 84.965 -35.0015 83.7229 -148.3354 76.8825 -164.3931 -36.4514 44.557 -75.7622 169.1127 -74.0723 165.6086 50.4835 165.7247 45.4055 -69.7196 31.9901 152.3295 -83.6591 156.776 -82.8845 41.1269 -81.5855 38.7539 162.7653 165.4359 45.1447 -71.1652 49.6574 -70.6339 173.0563 -78.7505 160.9583 44.6485 -53.2112 -175.1061 67.9614 66.8915 -55.0034 -171.936 -176.9646 61.1405 -55.7921 -18.0069 161.752 -140.042 39.7169 101.612 -78.6291 147.7119 -32.2999 -96.5299 83.4583 21.2135 -158.7983 -57.9463 -179.9275 63.0624 62.4143 -59.5669 -176.577 179.8098 57.8286 -59.1815 59.7967 -178.9607 -61.5716 -178.9245 -57.6818 59.7072 -62.1491 59.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 AuxInfo=1/0/N:10,11,7,9,5,6,8,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:25OO1OO1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s7;s9s10;s1s2s8;s3s4s8;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238120 0.000000 4.565796 3.594105 0.000000 4.092689 3.692423 2.243496 0.000000 2.396453 3.599324 3.590492 3.011576 0.000000 1.475983 3.487270 4.763828 4.204408 1.552703 0.000000 3.747333 4.921086 4.082268 3.889468 1.529079 2.594422 0.000000 2.378536 2.482038 2.346292 2.457938 1.548108 2.430133 2.587865 0.000000 2.395814 4.235393 5.525411 5.458901 2.620020 1.528632 2.994615 3.286822 0.000000 4.103272 5.347119 4.847432 5.157865 2.561498 2.960316 1.531605 3.299352 2.519050 0.000000 3.748645 5.445198 5.883250 5.939495 2.980756 2.538866 2.521003 3.900916 1.529584 1.532588 0.000000 1.381970 1.196562 3.342588 3.228802 2.428371 2.362093 3.774446 1.532743 3.235594 4.257104 4.363540 0.000000 3.575369 3.050929 1.372645 1.205715 2.529591 3.716756 3.361981 1.503605 4.747286 4.387710 5.227712 2.525109 0.000000 2.866181 3.978927 3.835761 2.562780 1.123710 2.180935 2.159122 2.176949 3.515704 3.486663 3.873286 2.913363 2.570322 0.000000 2.042128 4.180166 5.590840 4.632846 2.224678 1.108131 3.182065 3.324494 2.206788 3.696952 3.071703 3.142460 4.404918 2.364425 0.000000 4.328013 5.748028 4.974721 4.396143 2.158630 3.006292 1.110486 3.502004 3.471537 2.167517 2.818864 4.572044 4.130617 2.345651 3.225493 0.000000 4.467053 5.214280 3.533416 3.583685 2.169930 3.524823 1.108479 2.736040 3.981828 2.175590 3.483886 4.173893 3.064459 2.590464 4.155674 1.764356 0.000000 2.995261 2.922451 2.360214 3.302194 2.212400 2.958679 2.696807 1.125374 3.303872 2.940751 3.717546 2.163335 2.157796 3.089308 4.001635 3.774218 2.722624 0.000000 2.445376 3.782619 5.230347 5.553447 3.034678 2.166349 3.471302 3.166410 1.110420 2.825053 2.177020 2.968159 4.667847 4.049345 3.059961 4.193133 4.276311 2.915287 0.000000 2.793624 4.780527 6.532847 6.326284 3.543531 2.167778 3.985842 4.245184 1.108273 3.486911 2.181196 3.904136 5.693429 4.283383 2.403639 4.283408 5.022975 4.337911 1.758167 0.000000 5.199474 6.418954 5.539356 5.915798 3.507668 3.994363 2.171939 4.276760 3.481597 1.107257 2.177427 5.338329 5.198662 4.296953 4.611717 2.463784 2.515029 3.855093 3.809498 4.333081 0.000000 4.125130 4.964631 4.373187 5.142835 2.889160 3.314497 2.179824 3.075959 2.775862 1.107218 2.177081 4.015488 4.179997 3.935030 4.254565 3.087535 2.490485 2.369064 2.627017 3.799184 1.765494 0.000000 4.527258 6.115110 6.627405 6.920146 4.019378 3.491621 3.484153 4.752305 2.169559 2.178050 1.107456 5.129042 6.116794 4.961262 4.029826 3.801423 4.328990 4.376356 2.478212 2.519219 2.491778 2.521490 0.000000 4.231341 6.143971 6.559702 6.294334 3.319978 2.852761 2.778554 4.541193 2.176948 2.178596 1.107501 5.010707 5.761350 3.961309 2.993547 2.621617 3.800573 4.553505 3.093851 2.497878 2.523398 3.096155 1.766395 0.000000 5.402907 4.287030 0.997479 2.380966 4.392670 5.629346 4.848591 3.248690 6.479279 5.721330 6.810474 4.164209 1.985282 4.451543 6.378706 5.646061 4.182750 3.354987 6.218193 7.478922 6.341029 5.288303 7.578067 7.433847 0.000000 1.2261513 0.6563927 0.5061689 -10.03470 -9.97250 -9.94812 -9.93452 -9.91353 -9.90911 -9.90793 -9.90770 -1.05006 -1.03303 -0.96453 -0.96221 -0.78702 -0.74644 -0.69403 -0.67949 -0.61207 -0.58097 -0.56403 -0.52419 -0.50858 -0.48847 -0.46305 -0.44276 -0.42752 -0.42057 -0.41354 -0.40397 -0.39270 -0.38876 -0.37312 -0.36547 -0.35349 -0.34175 -0.33852 -0.32186 -0.31741 -0.30268 -0.29184 -0.28893 -0.28081 -0.25380 -0.25127 -0.23444 -0.06132 -0.04206 0.02759 0.04490 0.06458 0.06812 0.08871 0.09663 0.10316 0.11282 0.13012 0.13862 0.14162 0.14751 0.15254 0.15940 0.16858 0.17656 0.18690 0.19129 0.21165 0.21605 0.22111 0.23279 0.23498 0.24352 0.25076 0.26518 0.27449 0.28677 0.29040 0.31022 0.31978 0.32500 0.33741 0.35484 0.36629 0.36830 0.39789 0.40862 0.41988 0.42848 0.43911 0.44414 0.45370 0.46641 0.48258 0.49664 0.51713 0.52405 0.54048 0.54869 0.56835 0.58166 0.61152 0.64500 0.67721 0.70861 0.72611 0.75495 0.76840 0.77969 0.81247 0.82805 0.83705 0.86344 0.87007 0.89770 0.91063 0.94106 0.96379 0.97749 1.00333 1.01090 1.04335 1.05165 1.08157 1.09689 1.10511 1.11733 1.14905 1.16070 1.19789 1.21365 1.34453 1.39125 1.40805 1.46025 1.55451 1.65305 1.72152 1.76914 22.35025 22.43992 22.48743 22.56801 22.57114 22.63023 22.65739 22.66454 22.67307 41.44013 41.49472 41.53687 41.55641 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 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4.255387 6.232195 6.648927 6.256401 3.333936 2.824291 2.794386 4.514177 2.192112 2.183025 1.109455 5.037229 5.768884 4.024267 2.821981 2.620243 3.819535 4.508321 3.099064 2.545381 2.524974 3.095789 1.777872 0.000000 5.388535 4.092475 0.996014 2.412425 4.472210 5.654851 5.013496 3.271347 6.383412 5.798688 6.825011 4.092546 1.967930 4.535106 6.484829 5.882318 4.423235 3.400633 5.943329 7.348945 6.474677 5.293456 7.545484 7.506490 0.000000 1.1950501 0.6489903 0.5004011 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4987 LenP2D= 17577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.87D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.930823246427 -649.843915746348 0.086907500079 -650.145083891869 -0.301168145520 -650.170331066045 -0.025247174176 -650.257365998901 -0.087034932856 -650.262179789382 -0.004813790481 -650.262427612631 -0.000247823248 -650.262522148391 -0.000094535760 -650.262532321850 -0.000010173460 -650.262725734937 -0.000193413087 -650.262725777842 -0.000000042905 -650.262726032726 -0.000000254884 -650.262726139111 -0.000000106384 -650.262726175524 -0.000000036413 -650.262726176967 -0.000000001442 -650.262726176997 -0.000000000030 -650.262726177022 -0.000000000025 -650.262726177019 0.000000000003 -650.262726177 18 6.478790126117e+02 -3.223788057184e+03 1.074294725538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54709999e+00 1.52297801e+00 -7.41324809e-02 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 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.003450804 -0.013196323 -0.008798782 0.057786510 -0.027310332 0.033715075 0.007679927 0.012698478 0.027212679 0.021494436 -0.005942016 -0.066273008 0.006231564 -0.001466267 -0.012591693 -0.002189309 -0.005748320 -0.006180050 -0.002067806 0.011075164 -0.005672488 -0.015456107 0.006577199 0.004689154 -0.008452140 -0.005893497 0.003663142 -0.004022357 0.006285688 0.002442875 -0.009637987 0.000997623 0.004065031 -0.034411039 0.020199649 -0.021071007 -0.017077570 0.003888362 0.048152782 -0.001085706 -0.002235323 0.010074065 -0.003781669 0.005730728 0.002363026 -0.000826398 -0.000875446 0.001627741 0.000680279 -0.000672350 -0.000840937 0.006765262 -0.004403919 -0.010029882 0.001037771 0.003170784 -0.001915094 0.001597056 0.000971585 -0.000878891 0.000737543 0.000093988 -0.000632976 0.000281345 -0.001563167 0.001705523 0.000526461 -0.000628561 -0.000097047 0.000506399 0.001205749 -0.001747449 -0.002865660 -0.002959477 -0.002981788 0.066273008 0.015238630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -650.275188165289 -650.275212520212 -0.000024354923 -650.275212620750 -0.000000100538 -650.275212641216 -0.000000020466 -650.275212715584 -0.000000074368 -650.275212721853 -0.000000006269 -650.275212722061 -0.000000000208 -650.275212722067 -0.000000000006 -650.275212722097 -0.000000000030 -650.275212722 9 6.472761917809e+02 -3.207722923929e+03 1.066644184835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.825666 -18.812667 -18.782183 -18.770306 -10.055088 -10.040976 -9.976434 -9.951261 -9.934695 -9.916131 -9.914261 -9.912790 -9.911142 -1.032882 -1.014543 -0.952680 -0.950729 -0.784809 -0.742151 -0.692120 -0.678052 -0.607289 -0.578853 -0.561883 -0.521310 -0.508229 -0.484652 -0.465674 -0.439347 -0.426203 -0.419286 -0.408142 -0.399336 -0.393363 -0.389327 -0.372373 -0.362954 -0.351481 -0.342008 -0.336941 -0.326252 -0.321095 -0.303300 -0.291513 -0.289952 -0.284169 -0.257669 -0.249595 -0.234371 -0.072355 -0.053934 0.023667 0.037109 0.066164 0.068985 0.085139 0.095342 0.097708 0.110484 0.124184 0.134080 0.136198 0.142248 0.148141 0.157547 0.167145 0.171852 0.173505 0.186291 0.200304 0.208390 0.216109 0.226890 0.229088 0.235557 0.242371 0.264957 0.272374 0.275141 0.287651 0.301489 0.316051 0.321067 0.325071 0.345978 0.362980 0.369735 0.389173 0.394198 0.407888 0.420438 0.431679 0.436517 0.448374 0.463877 0.472866 0.479855 0.495309 0.505686 0.537214 0.551251 0.560527 0.583855 0.597581 0.653430 0.667433 0.711337 0.719525 0.748541 0.752954 0.780320 0.809030 0.826340 0.839280 0.851459 0.876762 0.907814 0.908044 0.939833 0.959993 0.985031 1.008449 1.017055 1.026184 1.053065 1.069166 1.099469 1.106133 1.118414 1.152573 1.167214 1.207494 1.224072 1.332195 1.368898 1.392104 1.446013 1.567916 1.645392 1.717221 1.752676 22.342155 22.445051 22.472544 22.563450 22.573941 22.623048 22.649564 22.655605 22.662862 41.440025 41.488261 41.527699 41.547239 29.115878 29.115521 29.117005 29.116722 15.957041 15.956689 15.958885 15.954486 15.957105 15.957765 15.957002 15.958346 15.958270 2.503822 2.480394 2.849361 2.730958 1.472486 1.492023 1.534515 1.560774 1.812601 1.505126 1.466182 1.811929 1.334113 1.331079 1.398560 1.525216 1.669351 1.429717 1.493563 1.587381 1.631278 1.708079 1.751880 1.742054 1.464857 1.933052 1.377971 1.315849 1.795611 1.445938 1.459301 2.314948 1.546947 2.251767 2.443548 2.385152 2.361905 2.301707 1.783584 1.859323 1.194637 1.374099 1.075899 1.276304 1.300538 1.308049 1.549070 1.961493 1.756096 1.693661 1.477873 1.555256 1.746418 1.474123 1.347722 1.385513 1.428693 1.661236 1.289505 1.448830 1.561585 1.648178 1.577788 1.442710 2.023424 1.717656 1.542963 1.586745 1.603737 1.478990 1.910222 1.632233 1.658527 2.177547 1.587861 2.050835 2.326570 2.458145 2.564621 2.259755 2.258632 2.077810 2.576147 2.452296 2.257350 2.765988 2.191532 2.467037 2.040982 2.171300 2.471786 1.898978 2.449104 1.793750 2.610672 2.459591 2.513127 2.646239 2.776485 2.618007 2.819440 2.957303 2.758034 2.748634 2.840682 2.871649 2.948822 2.985261 3.049237 2.987163 2.894810 2.968662 2.787862 2.661998 2.622126 2.914309 2.874724 2.785798 2.816524 2.804797 2.929036 2.795977 2.963348 3.036813 4.908429 4.916918 5.234685 5.300665 57.407667 57.417632 57.399134 57.410178 57.412986 57.398602 57.371086 57.385261 57.380835 105.854085 105.849268 105.841428 105.840536 6.472761917809D+02 PT1390.600S 2018-01-29T19:54:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C H H H H H H H H H H H H -0.195095 -0.152690 -0.407654 -0.185443 -0.179226 -0.105313 -0.440476 -0.369586 -0.437720 -0.406835 -0.382923 0.154001 0.158664 0.286638 0.257615 0.211660 0.220760 0.296206 0.225762 0.233829 0.220374 0.198789 0.213713 0.201627 0.383322 0.00000 -10.04098 -9.97643 -9.95126 -9.93470 -9.91613 -9.91426 -9.91279 -9.91114 -1.03288 -1.01454 -0.95268 -0.95073 -0.78481 -0.74215 -0.69212 -0.67805 -0.60729 -0.57885 -0.56188 -0.52131 -0.50823 -0.48465 -0.46567 -0.43935 -0.42620 -0.41929 -0.40814 -0.39934 -0.39336 -0.38933 -0.37237 -0.36295 -0.35148 -0.34201 -0.33694 -0.32625 -0.32110 -0.30330 -0.29151 -0.28995 -0.28417 -0.25767 -0.24959 -0.23437 -0.07235 -0.05393 0.02367 0.03711 0.06616 0.06899 0.08514 0.09534 0.09771 0.11048 0.12418 0.13408 0.13620 0.14225 0.14814 0.15755 0.16714 0.17185 0.17350 0.18629 0.20030 0.20839 0.21611 0.22689 0.22909 0.23556 0.24237 0.26496 0.27237 0.27514 0.28765 0.30149 0.31605 0.32107 0.32507 0.34598 0.36298 0.36974 0.38917 0.39420 0.40789 0.42044 0.43168 0.43652 0.44837 0.46388 0.47287 0.47986 0.49531 0.50569 0.53721 0.55125 0.56053 0.58386 0.59758 0.65343 0.66743 0.71134 0.71953 0.74854 0.75295 0.78032 0.80903 0.82634 0.83928 0.85146 0.87676 0.90781 0.90804 0.93983 0.95999 0.98503 1.00845 1.01705 1.02618 1.05307 1.06917 1.09947 1.10613 1.11841 1.15257 1.16721 1.20749 1.22407 1.33219 1.36890 1.39210 1.44601 1.56792 1.64539 1.71722 1.75268 22.34216 22.44505 22.47254 22.56345 22.57394 22.62305 22.64956 22.65560 22.66286 41.44002 41.48826 41.52770 41.54724 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 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13247 0.85918 0.95955 0.89716 1.01938 1.17144 1.20296 0.20730 0.35999 0.39574 1.13255 0.85911 0.98278 0.84276 1.07959 1.25895 1.03336 0.27011 0.38024 0.34154 1.13238 0.85934 0.95696 0.88837 1.09200 1.19413 1.15588 0.31099 0.43043 0.38161 1.13255 0.85913 0.97985 0.84759 1.18456 1.09537 1.09210 0.38458 0.38585 0.25560 1.17430 0.81409 0.72000 0.62428 0.86127 0.86636 0.90127 0.08066 0.02822 0.09960 1.17450 0.81396 0.74511 0.59151 0.79338 0.80078 0.93342 0.00844 0.06632 0.17254 1.17428 0.81423 0.72153 0.65220 0.88403 0.88278 0.89559 0.11356 0.15027 0.14522 1.17423 0.81402 0.72538 0.63433 0.87400 0.85698 0.93627 0.11003 0.09630 0.15122 1.17428 0.81423 0.72508 0.62186 0.87968 0.90596 0.88352 0.12488 0.14622 0.15218 1.17429 0.81428 0.72216 0.62816 0.88144 0.88746 0.88820 0.13902 0.12321 0.15233 1.17429 0.81428 0.72242 0.63108 0.88601 0.84710 0.92363 0.13605 0.04402 0.19867 1.17465 0.81393 0.80260 0.25720 0.81034 0.87369 0.74538 0.05885 0.14212 0.14141 1.17466 0.81389 0.80831 0.23595 0.84502 0.77000 0.81103 0.13371 0.17379 0.06391 0.51199 0.19828 0.51810 0.22571 0.51284 0.27801 0.51298 0.26619 0.50576 0.19200 0.51286 0.26876 0.51357 0.25281 0.51410 0.26749 0.51389 0.28553 0.51392 0.27144 0.51289 0.28827 0.47155 0.14276 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 O O O O C C C C C C C C C H H H H H H H H H H H H -0.205174 -0.181004 -0.402077 -0.217176 -0.170046 -0.099951 -0.433676 -0.372761 -0.427888 -0.410547 -0.377576 0.179841 0.169721 0.289721 0.256196 0.209154 0.220829 0.302243 0.218380 0.233616 0.218409 0.200583 0.214647 0.198837 0.385697 0.00000 -1.67475582e+00 1.41797325e+00 9.81630654e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2568 3.6041 0.2495 5.5832 -73.1756 -82.3999 -78.6045 8.3267 3.1973 4.2213 4.8844 -4.3399 -0.5445 8.3267 3.1973 4.2213 29.1292 9.1598 -2.5532 3.2695 19.1024 10.4370 -7.9753 -12.7437 0.9625 14.2836 -1648.9175 -897.2543 -323.9156 88.2452 32.8918 32.6413 39.2637 -11.0810 29.0619 -404.8775 -370.4381 -208.5229 57.9401 7.9206 -13.1338 0 -650.2752127 6.619E-9 1.682E-5 3.6314265,-3.2265876,-0.4048388,6.1907068,2.3771271,3.1384041 C01 [X(C9H12O4)] -1.6747558 1.4179732 0.0981631 @ 0.000005291 -0.000040534 0.000009873 0.000025701 -0.000039562 0.000028103 -0.000001072 0.000002603 0.000014113 0.000017150 0.000002594 -0.000002949 -0.000004740 -0.000018794 0.000016853 -0.000022751 0.000014621 0.000000690 0.000008500 0.000028163 -0.000006433 0.000004705 -0.000017452 -0.000014016 0.000001075 -0.000001183 0.000003390 0.000004533 -0.000000365 -0.000007530 -0.000006158 0.000006961 -0.000019830 -0.000038613 0.000079843 -0.000003684 -0.000019189 -0.000043492 0.000008618 0.000015257 -0.000010107 0.000008576 0.000005900 -0.000005038 0.000002577 0.000003319 -0.000010365 -0.000002230 0.000008600 -0.000008952 -0.000012200 -0.000006293 0.000005549 -0.000000862 -0.000006542 0.000008476 0.000002612 -0.000010470 0.000013133 0.000003688 -0.000000225 0.000006000 -0.000011567 -0.000001574 0.000012526 -0.000013305 -0.000001135 0.000012791 -0.000000206 0.000005112 0.000004851 -0.000000677 0.000013619 -0.000002269 -0.000003606 172.09389999999996 AuxInfo=1/0/N:10,11,7,9,5,6,8,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:25OO1OO1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s7;s9s10;s1s2s8;s3s4s8;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000246587 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:10,11,7,9,5,6,8,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:25OO1OO1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s7;s9s10;s1s2s8;s3s4s8;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6848.inp" -scrdir="/scratch/" chk=000246587-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246587 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 16 16 16 16 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 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 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 (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| 0.000182 0.000051 0.018119 0.004757 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092719e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.5273330449 154 360 154 49 49 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 25 25 25 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,7,9,5,6,8,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:25OO1OO1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s7;s9s10;s1s2s8;s3s4s8;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323927 0.000000 4.581853 3.440668 0.000000 4.172368 3.715153 2.324050 0.000000 2.408738 3.631248 3.711966 2.978263 0.000000 1.507102 3.565848 4.811480 4.252825 1.553332 0.000000 3.809950 5.027852 4.296717 3.773251 1.546618 2.597116 0.000000 2.410931 2.524692 2.400011 2.469943 1.548101 2.412210 2.634893 0.000000 2.481074 4.319286 5.439165 5.415380 2.603692 1.540964 3.001836 3.184009 0.000000 4.245140 5.534548 4.960493 5.034326 2.586943 2.991302 1.546393 3.320603 2.540372 0.000000 3.847905 5.584651 5.915713 5.876097 2.997937 2.548826 2.543565 3.867440 1.547494 1.546022 0.000000 1.406702 1.237291 3.300176 3.276246 2.435937 2.381636 3.851380 1.560903 3.244147 4.388781 4.434549 0.000000 3.633334 3.018851 1.395014 1.249463 2.564724 3.759843 3.390053 1.517252 4.675380 4.359356 5.197374 2.538126 0.000000 2.770064 3.869323 3.959555 2.533307 1.107295 2.174667 2.174611 2.140023 3.518559 3.514410 3.918162 2.804224 2.613419 0.000000 2.091120 4.317303 5.711549 4.779996 2.217624 1.102609 3.084585 3.350448 2.195089 3.606587 2.967896 3.210306 4.531906 2.408235 0.000000 4.305295 5.795031 5.244694 4.327832 2.164380 2.954974 1.108735 3.540810 3.458945 2.169198 2.823567 4.590725 4.208460 2.391223 3.043897 0.000000 4.543689 5.337966 3.841682 3.394259 2.181249 3.533572 1.106848 2.825918 3.990670 2.199985 3.512338 4.276914 3.094977 2.569403 4.070924 1.770613 0.000000 2.987716 2.955136 2.416225 3.296314 2.226305 2.884309 2.826232 1.105109 3.108268 3.012315 3.652938 2.165293 2.140261 3.077734 3.945916 3.884362 2.962459 0.000000 2.598609 3.882957 4.958776 5.389230 2.934951 2.172772 3.400455 2.955749 1.108073 2.789446 2.176972 2.970071 4.449308 3.951885 3.080413 4.118235 4.202070 2.570688 0.000000 2.811279 4.798694 6.405013 6.318906 3.538831 2.173191 4.009943 4.123565 1.104677 3.511985 2.204554 3.851221 5.623114 4.315408 2.435892 4.298983 5.043227 4.095760 1.774772 0.000000 5.326421 6.612144 5.708824 5.767884 3.528968 4.008715 2.179598 4.314577 3.506332 1.106193 2.192700 5.471801 5.181485 4.324067 4.480088 2.462399 2.539389 3.976226 3.792536 4.366428 0.000000 4.333923 5.215011 4.413410 4.993786 2.915925 3.374419 2.196912 3.099375 2.790983 1.109345 2.179705 4.202539 4.104297 3.943915 4.218775 3.094701 2.525031 2.446815 2.580757 3.801769 1.774879 0.000000 4.642759 6.271349 6.607922 6.833486 4.030302 3.501647 3.509544 4.702220 2.180287 2.194991 1.105758 5.205886 6.052041 4.997482 3.933338 3.815692 4.365678 4.285146 2.501194 2.524196 2.527809 2.520010 0.000000 4.255388 6.232195 6.648927 6.256402 3.333936 2.824291 2.794387 4.514177 2.192112 2.183026 1.109456 5.037229 5.768884 4.024267 2.821981 2.620244 3.819536 4.508322 3.099064 2.545381 2.524975 3.095790 1.777871 0.000000 5.388535 4.092475 0.996014 2.412425 4.472210 5.654852 5.013496 3.271348 6.383412 5.798687 6.825011 4.092547 1.967931 4.535107 6.484829 5.882318 4.423236 3.400633 5.943329 7.348945 6.474677 5.293456 7.545484 7.506490 0.000000 C9H12O4 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 0 172.09389999999996 AuxInfo=1/0/N:10,11,7,9,5,6,8,13,12,3,4,2,1/CRV:8.3,9.3,11.1,12.1/rA:25OO1OO1CCCCCCCC3C3HHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s6;s7;s9s10;s1s2s8;s3s4s8;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1950501 0.6489904 0.5004011 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4987 LenP2D= 17577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.87D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -649.940407888401 -650.033267193109 -0.092859304707 -650.096026264541 -0.062759071432 -649.533339744489 0.562686520052 -650.233848388988 -0.700508644499 -650.257838225965 -0.023989836977 -650.274833578427 -0.016995352461 -650.275116461302 -0.000282882875 -650.275124973847 -0.000008512545 -650.275140708059 -0.000015734212 -650.275172340766 -0.000031632707 -650.275172354480 -0.000000013714 -650.275172575970 -0.000000221490 -650.275172787293 -0.000000211323 -650.275172801942 -0.000000014648 -650.275172802462 -0.000000000521 -650.275172802562 -0.000000000100 -650.275172802599 -0.000000000037 -650.275172802586 0.000000000013 -650.275172803 19 6.472763642504e+02 -3.207723264109e+03 1.066644394011e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097364. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.28D+02 5.20D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 7.04D+01 2.64D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 1.89D-01 5.31D-02. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.18D-04 8.60D-04. 48 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 1.45D-08 1.07D-05. 5 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 7.84D-13 7.53D-08. 3 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 4.02D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 356 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.677 -0.676 97.076 -4.898 -1.623 87.165 190.930 1.297 157.136 -17.734 -6.139 176.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1106.100S 2018-01-29T19:58:56.000+01:00 -18.82566 -18.81267 -18.78218 -18.77030 -10.05509 -10.04097 -9.97642 -9.95125 -9.93469 -9.91613 -9.91426 -9.91279 -9.91115 -1.03288 -1.01454 -0.95268 -0.95072 -0.78480 -0.74215 -0.69212 -0.67805 -0.60728 -0.57885 -0.56188 -0.52131 -0.50823 -0.48465 -0.46567 -0.43935 -0.42620 -0.41928 -0.40814 -0.39933 -0.39336 -0.38933 -0.37237 -0.36295 -0.35148 -0.34201 -0.33694 -0.32625 -0.32109 -0.30330 -0.29151 -0.28995 -0.28417 -0.25767 -0.24959 -0.23436 -0.07235 -0.05393 0.02368 0.03712 0.06617 0.06900 0.08515 0.09534 0.09771 0.11048 0.12418 0.13408 0.13621 0.14226 0.14815 0.15754 0.16714 0.17185 0.17350 0.18630 0.20031 0.20839 0.21612 0.22689 0.22909 0.23556 0.24238 0.26498 0.27239 0.27514 0.28766 0.30150 0.31605 0.32107 0.32508 0.34599 0.36298 0.36974 0.38918 0.39421 0.40790 0.42045 0.43168 0.43651 0.44839 0.46389 0.47287 0.47986 0.49530 0.50569 0.53721 0.55126 0.56054 0.58386 0.59758 0.65342 0.66743 0.71133 0.71952 0.74855 0.75296 0.78033 0.80903 0.82634 0.83929 0.85145 0.87676 0.90780 0.90806 0.93983 0.95999 0.98502 1.00846 1.01705 1.02619 1.05308 1.06917 1.09947 1.10613 1.11842 1.15257 1.16721 1.20749 1.22407 1.33220 1.36889 1.39212 1.44602 1.56792 1.64541 1.71725 1.75269 22.34216 22.44506 22.47255 22.56346 22.57395 22.62306 22.64957 22.65560 22.66286 41.44003 41.48826 41.52770 41.54724 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 O O O O C C C C C C C C C H H H H H H H H H H H H -0.205244 -0.181030 -0.402109 -0.217166 -0.170435 -0.099512 -0.433674 -0.372462 -0.428124 -0.410510 -0.377577 0.179807 0.169712 0.289780 0.256127 0.209178 0.220850 0.302184 0.218387 0.233636 0.218396 0.200580 0.214663 0.198846 0.385696 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.205244 -0.181030 -0.016413 -0.217166 0.119345 0.156615 -0.003645 -0.070278 0.023899 0.008466 0.035932 0.179807 0.169712 0.00000 -1.56226885e+00 -1.51827058e+00 -2.82101684e-01 1.20676639e+02 -6.76001052e-01 9.70758520e+01 -4.89837007e+00 -1.62318286e+00 8.71645982e+01 -14.2857 -12.1516 0.0004 0.0007 0.0008 10.1101 38.6097 62.4196 102.8179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.5682 62.3898 102.7842 118.0910 160.9447 205.9150 238.2504 321.4450 363.1999 367.4334 412.3199 454.8651 479.1612 506.7307 555.1732 584.6404 619.1918 634.9849 685.4477 701.3351 783.4034 807.5956 844.2916 870.6991 901.8092 908.8595 922.0720 933.6029 981.8983 1006.6284 1041.6208 1056.2629 1068.7815 1073.7091 1113.8526 1130.0489 1145.5682 1196.2348 1208.4480 1222.7803 1245.9898 1249.2505 1281.6373 1311.1014 1317.5526 1321.6576 1333.7968 1342.7848 1350.5914 1362.0765 1377.8306 1464.3270 1470.5669 1474.0907 1481.8242 1659.2845 1704.1999 2973.3027 2977.1444 2977.9201 2989.3509 3009.4225 3034.2928 3036.1443 3042.8331 3048.5067 3051.3523 3071.8567 3512.1620 9.2923 4.9980 4.7998 4.4535 3.3041 6.9430 2.9382 1.9876 4.4178 3.1365 4.7521 3.0995 3.8385 4.6772 3.1400 2.0809 3.4952 2.2049 3.7444 4.8649 2.2338 1.7506 3.0860 3.4687 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