Gaussian 09 GINC-KIMIK2035 CBGUSER 000213378 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.59639999999985 0 1 AuxInfo=1/0/N:19,18,16,17,12,13,11,9,8,15,10,7,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s1s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10442.inp" -scrdir="/scratch/" chk=000213378.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 000213378 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 35 16 16 16 16 14 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R31 R32 R33 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 15 16 16 17 18 19 15 8 10 7 14 9 13 14 14 31 32 8 9 20 21 22 23 24 11 12 15 25 16 26 18 27 28 17 17 29 30 19 33 1.729 1.4594 1.3738 1.4681 1.3874 1.4477 1.4561 1.2143 1.3836 1.0096 1.0083 1.5308 1.5324 1.1222 1.1077 1.106 1.1059 1.1068 1.4113 1.4018 1.3887 1.0877 1.3993 1.0851 1.4437 1.1108 1.1107 1.3995 1.3969 1.0915 1.0877 1.2047 1.0336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 8 7 9 14 14 31 3 3 3 8 8 9 2 2 2 7 7 21 4 4 4 7 7 23 2 2 11 10 10 15 10 10 16 4 4 4 18 18 27 3 3 5 1 1 11 12 12 17 15 15 16 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 14 13 31 32 32 8 9 20 9 20 20 7 21 22 21 22 22 7 23 24 23 24 24 11 12 12 15 25 25 16 26 26 18 27 28 27 28 28 5 6 6 11 17 17 17 29 29 16 30 30 117.9973 116.6167 112.9966 119.0818 120.8104 117.4178 110.6237 102.4056 107.7351 114.6832 109.9693 111.0066 105.6592 109.6522 108.0889 111.5563 111.1464 110.5583 102.2972 109.7339 110.4444 112.8586 111.2173 110.0534 112.4105 125.6583 121.9302 117.1911 120.3248 122.4838 118.5392 121.6869 119.7738 105.0944 108.7387 108.9887 111.8836 111.8511 110.0918 123.7319 108.8687 127.3884 118.5811 118.6766 122.7423 121.1384 119.3215 119.5401 118.4587 120.6374 120.9039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A52 A53 A54 A55 13 18 13 18 18 19 18 19 19 33 19 33 20 5 20 5 -1 -1 -2 -2 179.7667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.242 180.0063 179.9087 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 10 10 10 8 8 14 14 14 7 7 13 13 13 9 9 9 31 31 32 32 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 2 2 12 12 2 2 11 11 10 10 25 25 10 10 26 26 1 1 11 11 12 12 29 29 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 8 8 8 10 10 7 7 7 14 14 9 9 9 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 21 22 11 12 8 9 20 5 6 7 23 24 18 27 28 3 5 3 5 2 21 22 2 21 22 2 21 22 4 23 24 4 23 24 4 23 24 15 25 15 25 16 26 16 26 1 17 1 17 17 29 17 29 16 30 16 30 15 30 15 30 173.7357 53.3855 -67.206 -178.7564 1.6107 -70.6668 166.6737 49.5631 6.807 -172.065 176.2033 -63.7583 57.742 178.2619 -61.7946 58.2293 -168.8016 12.379 -7.8625 173.3181 -78.6163 40.4799 164.3722 36.5717 155.668 -80.4398 162.4991 -78.4046 45.4876 -123.2836 118.8813 -5.3711 116.848 -0.9871 -125.2395 -8.5392 -126.3743 109.3733 -179.5895 0.6016 0.059 -179.7499 179.59 -0.5334 -0.0102 179.8665 179.982 -0.0398 -0.2135 179.7646 -0.0609 179.9635 -179.94 0.0844 179.9505 -0.0216 -0.0277 -179.9997 0.0794 -179.9486 -179.945 0.027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 198 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9009 LenP2D= 28390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.71D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00402 0.00430 0.00809 0.00889 0.00955 0.01315 0.01891 0.01927 0.01954 0.02005 0.02027 0.02058 0.02092 0.02094 0.02107 0.02111 0.02117 0.02150 0.02180 0.03588 0.04215 0.04974 0.05347 0.05476 0.05723 0.05879 0.06108 0.06990 0.07876 0.08219 0.10241 0.10584 0.10808 0.11130 0.13376 0.13509 0.15617 0.15985 0.15993 0.16000 0.16001 0.16015 0.16073 0.16112 0.17886 0.19589 0.21200 0.22091 0.22656 0.22799 0.23234 0.23569 0.24727 0.24951 0.24993 0.25342 0.25691 0.26287 0.27911 0.29761 0.31031 0.31421 0.32476 0.32537 0.32544 0.32892 0.33030 0.33191 0.33739 0.34648 0.35033 0.35078 0.35433 0.36172 0.37500 0.37948 0.39107 0.39926 0.41233 0.41860 0.42616 0.45095 0.45739 0.45864 0.46044 0.46359 0.47924 0.47977 0.49405 0.50416 0.90722 1.03634 RFO step: Lambda=-5.01384152D-08. 1 2 0.00084218 0.00000084 0.00000044 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A51 A52 A53 A54 A55 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 3.45358 2.78210 2.64318 2.80398 2.67185 2.77857 2.78759 2.37409 2.59835 1.91988 1.92210 2.88932 2.89493 2.09012 2.09034 2.09297 2.09485 2.09675 2.68134 2.67984 2.64887 2.06469 2.67132 2.06542 2.77226 2.10267 2.10200 2.66562 2.66863 2.06972 2.06511 2.32784 2.03150 2.05463 2.00917 1.94297 2.07167 2.10251 2.10861 1.95095 1.83195 1.90185 1.97818 1.87505 1.92536 1.88254 1.92774 1.92017 1.92243 1.88840 1.92177 1.83700 1.93851 1.93510 1.92236 1.91637 1.91338 2.00516 2.17550 2.10252 2.06772 2.08633 2.12913 2.07915 2.11578 2.08826 1.91308 1.91790 1.91405 1.91633 1.91925 1.88304 2.17061 1.90479 2.20779 2.06702 2.07349 2.14267 2.12083 2.08206 2.08030 2.05348 2.11054 2.11917 3.17765 3.13122 3.13515 3.14324 -3.13771 1.04368 -1.08147 -3.11809 0.02366 -1.40260 2.72930 0.66711 -0.02596 3.11837 -3.00586 -0.92578 1.20617 -3.13122 -1.02378 1.04334 -3.13845 0.00595 -0.02712 3.11728 -1.10944 0.99568 3.09714 0.95661 3.06174 -1.11999 3.08817 -1.08990 1.01156 -3.03354 1.15884 -0.94987 1.11595 -0.97487 -3.08357 -0.98733 -3.07815 1.09633 -3.13984 0.00469 0.00160 -3.13706 3.14032 0.00145 -0.00110 -3.13997 -3.14147 -0.00106 -0.00289 3.13752 0.00002 -3.14067 3.13894 -0.00176 3.14042 -0.00104 0.00002 -3.14144 0.00051 -3.14121 3.14121 -0.00051 0.00001 -0.00003 -0.00001 -0.00001 0.00003 0.00005 0.00000 0.00003 0.00000 0.00000 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0.00001 -0.00001 0.00001 0.00012 0.00006 0.00004 -0.00009 0.00010 -0.00024 0.00004 -0.00001 0.00005 0.00004 -0.00009 -0.00003 -0.00010 0.00006 -0.00008 0.00026 -0.00005 -0.00008 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00005 -0.00003 -0.00002 0.00003 0.00007 -0.00001 -0.00006 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00010 -0.00001 -0.00016 0.00035 0.00023 0.00016 0.00017 -0.00039 -0.00054 0.00000 -0.00001 0.00022 -0.00038 -0.00031 -0.00190 -0.00161 -0.00173 0.00029 0.00023 0.00027 -0.00024 -0.00017 0.00000 0.00008 -0.00017 -0.00014 -0.00020 -0.00006 -0.00003 -0.00009 -0.00036 -0.00032 -0.00039 0.00012 -0.00003 -0.00006 -0.00002 -0.00017 -0.00020 0.00008 -0.00006 -0.00009 -0.00009 -0.00007 0.00005 0.00007 0.00009 0.00002 -0.00007 -0.00014 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00000 0.00011 0.00008 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00004 0.00002 3.45362 2.78201 2.64313 2.80401 2.67190 2.77863 2.78757 2.37410 2.59836 1.91988 1.92210 2.88936 2.89494 2.09015 2.09033 2.09294 2.09484 2.09676 2.68133 2.67981 2.64884 2.06469 2.67131 2.06543 2.77218 2.10265 2.10202 2.66560 2.66861 2.06972 2.06510 2.32783 2.03147 2.05453 2.00935 1.94310 2.07168 2.10250 2.10862 1.95107 1.83201 1.90189 1.97809 1.87514 1.92512 1.88258 1.92773 1.92022 1.92248 1.88831 1.92174 1.83690 1.93856 1.93502 1.92262 1.91632 1.91329 2.00519 2.17545 2.10254 2.06769 2.08633 2.12916 2.07914 2.11575 2.08829 1.91310 1.91784 1.91410 1.91630 1.91923 1.88307 2.17067 1.90478 2.20773 2.06700 2.07348 2.14271 2.12083 2.08207 2.08029 2.05346 2.11056 2.11917 3.17775 3.13121 3.13500 3.14359 -3.13748 1.04384 -1.08130 -3.11848 0.02312 -1.40260 2.72929 0.66733 -0.02634 3.11806 -3.00775 -0.92739 1.20443 -3.13093 -1.02355 1.04361 -3.13870 0.00578 -0.02712 3.11735 -1.10961 0.99555 3.09694 0.95655 3.06171 -1.12008 3.08781 -1.09022 1.01118 -3.03342 1.15881 -0.94993 1.11592 -0.97504 -3.08377 -0.98725 -3.07821 1.09624 -3.13993 0.00462 0.00166 -3.13698 3.14041 0.00147 -0.00117 -3.14011 -3.14148 -0.00107 -0.00292 3.13749 0.00006 -3.14067 3.13905 -0.00168 3.14040 -0.00104 0.00000 -3.14145 0.00052 -3.14122 3.14125 -0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.003746 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.746771e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 15 16 16 17 18 19 15 8 10 7 14 9 13 14 14 31 32 8 9 20 21 22 23 24 11 12 15 25 16 26 18 27 28 17 17 29 30 19 33 1.8276 1.4722 1.3987 1.4838 1.4139 1.4704 1.4751 1.2563 1.375 1.016 1.0171 1.529 1.5319 1.106 1.1062 1.1076 1.1085 1.1096 1.4189 1.4181 1.4017 1.0926 1.4136 1.093 1.467 1.1127 1.1123 1.4106 1.4122 1.0953 1.0928 1.2318 1.075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A51 8 7 9 14 14 31 3 3 3 8 8 9 2 2 2 7 7 21 4 4 4 7 7 23 2 2 11 10 10 15 10 10 16 4 4 4 18 18 27 3 3 5 1 1 11 12 12 17 15 15 16 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 14 13 31 32 32 8 9 20 9 20 20 7 21 22 21 22 22 7 23 24 23 24 24 11 12 12 15 25 25 16 26 26 18 27 28 27 28 28 5 6 6 11 17 17 17 29 29 16 30 30 117.7217 115.117 111.3242 118.6979 120.4647 120.8144 111.7811 104.963 108.9677 113.3412 107.4323 110.315 107.8617 110.4513 110.0177 110.1473 108.1971 110.1093 105.2524 111.0682 110.8728 110.1429 109.8002 109.6285 114.8872 124.6472 120.4656 118.4716 119.5378 121.9903 119.1265 121.225 119.6483 109.6113 109.8874 109.6669 109.7974 109.9651 107.8903 124.3665 109.1362 126.497 118.4316 118.8024 122.7661 121.5144 119.2935 119.1921 117.6557 120.925 121.4193 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 13 18 13 18 19 18 19 33 19 20 5 20 -1 -1 -2 182.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4059 179.6311 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 10 10 10 8 8 14 14 14 7 7 13 13 13 9 9 9 31 31 32 32 3 3 3 9 9 9 20 20 20 3 3 3 8 8 8 20 20 20 2 2 12 12 2 2 11 11 10 10 25 25 10 10 26 26 1 1 11 11 12 12 29 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 8 8 8 10 10 7 7 7 14 14 9 9 9 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 21 22 11 12 8 9 20 5 6 7 23 24 18 27 28 3 5 3 5 2 21 22 2 21 22 2 21 22 4 23 24 4 23 24 4 23 24 15 25 15 25 16 26 16 26 1 17 1 17 17 29 17 29 16 30 16 30 15 30 15 -179.7773 59.7987 -61.9635 -178.6536 1.3555 -80.3628 156.3775 38.2228 -1.4873 178.6694 -172.2229 -53.0434 69.1084 -179.4055 -58.6585 59.7791 -179.8201 0.3408 -1.5541 178.6068 -63.5662 57.0485 177.4533 54.81 175.4247 -64.1705 176.9389 -62.4464 57.9584 -173.8088 66.3965 -54.4236 63.939 -55.8557 -176.6758 -56.57 -176.3648 62.8151 -179.8996 0.2686 0.0917 -179.7401 179.9273 0.0833 -0.0632 -179.9072 -179.9931 -0.061 -0.1656 179.7665 0.0014 -179.9473 179.8479 -0.1008 179.9329 -0.0596 0.0011 -179.9914 0.0294 -179.9782 179.9781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.59639999999985 AuxInfo=1/0/N:19,18,16,17,12,13,11,9,8,15,10,7,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s1s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.996188 0.000000 7.595034 3.010548 0.000000 8.381263 3.899009 3.306306 0.000000 8.673430 4.120199 2.295783 4.768397 0.000000 8.928431 4.884148 2.254089 5.351191 2.330076 0.000000 7.333155 2.383173 1.468144 2.321431 2.739703 3.613057 0.000000 6.348259 1.459440 2.466210 3.444292 2.993935 4.312919 1.530843 0.000000 7.182584 2.710792 2.338895 1.447669 4.195091 4.542572 1.532423 2.578972 0.000000 3.984548 1.373846 4.217233 5.189383 4.953649 5.816088 3.679293 2.428965 4.058767 0.000000 2.686085 2.314638 5.056392 5.908371 6.124601 6.606664 4.674989 3.670012 4.692390 1.411288 0.000000 4.516551 2.469367 4.965454 6.033117 5.079606 6.334012 4.371511 2.880213 5.063970 1.401783 2.459540 0.000000 8.835834 4.893393 4.493266 1.456072 6.165693 6.472500 3.678649 4.732115 2.421346 6.122367 6.594910 7.096198 0.000000 8.343879 3.872826 1.387427 4.401930 1.214307 1.383596 2.430140 3.053844 3.639054 4.860306 5.838644 5.298198 5.681283 0.000000 1.728969 3.588794 6.336073 7.236948 7.171756 7.724067 5.967990 4.815158 6.062446 2.389834 1.388684 2.787616 7.907559 6.987682 0.000000 3.989401 3.707458 6.281076 7.352183 6.339354 7.511206 5.755690 4.277030 6.363679 2.407763 2.816901 1.399305 8.335090 6.568431 2.402759 0.000000 2.696327 4.159728 6.887913 7.894356 7.295280 8.151672 6.450767 5.090978 6.804779 2.791616 2.447310 2.435386 8.710152 7.332251 1.399498 1.396937 0.000000 10.086845 6.034679 5.506746 2.302034 6.850010 7.364708 4.604290 5.645813 3.630538 7.233536 7.819463 8.059073 1.443729 6.528538 9.094914 9.311101 9.793275 0.000000 11.165824 7.070186 6.475999 3.336008 7.582229 8.227095 5.545891 6.552968 4.739399 8.238148 8.890549 8.959522 2.648421 7.375537 10.135558 10.208509 10.760415 1.204697 0.000000 8.344478 3.352830 2.102046 2.280052 2.608398 3.861195 1.122224 2.185470 2.200151 4.560819 5.666700 5.035079 3.728518 2.621793 6.912917 6.433872 7.270276 4.324093 5.084760 0.000000 6.577178 2.108189 2.612042 4.375536 2.384509 3.917838 2.194692 1.107739 3.501348 2.680550 3.990511 2.758363 5.723514 2.688452 4.975844 4.097328 5.052556 6.599839 7.464134 2.669196 0.000000 6.634544 2.087005 3.416092 3.512194 3.658983 5.275660 2.188227 1.106010 3.021510 2.753225 4.034918 2.909264 4.760386 3.946416 5.054746 4.251371 5.175462 5.477758 6.267971 2.449785 1.819563 0.000000 6.306266 2.268010 3.113278 2.097584 4.899451 5.338370 2.210866 2.627828 1.105885 3.465185 3.917813 4.579820 2.712569 4.409637 5.261138 5.775661 6.077873 3.980826 5.109761 2.998697 3.663749 2.923093 0.000000 7.404820 3.294823 2.286901 2.107171 4.471304 4.229575 2.191129 3.357406 1.106821 4.621657 5.057865 5.743327 2.676438 3.644696 6.446101 6.999617 7.318100 3.984985 5.131558 2.886663 4.118024 3.998832 1.813134 0.000000 2.863713 2.506242 4.926339 5.619664 6.363956 6.537312 4.645338 3.964872 4.356609 2.173691 1.087700 3.439586 6.126586 5.884499 2.175768 3.904484 3.440824 7.437602 8.563564 5.706828 4.437941 4.438945 3.539967 4.542409 0.000000 5.601579 2.779377 4.789750 5.876717 4.483991 6.068509 4.122338 2.601862 5.065050 2.177272 3.447853 1.085130 7.071214 4.928719 3.872688 2.154900 3.412843 7.901449 8.714702 4.575380 2.277024 2.464909 4.763115 5.831293 4.341922 0.000000 9.094120 5.286067 4.473047 2.095963 6.349225 6.251641 4.006773 5.222142 2.685968 6.562283 6.925546 7.641839 1.110751 5.681392 8.273626 8.882327 9.179028 2.124508 3.231870 4.156880 6.140860 5.454751 3.117960 2.462546 6.331314 7.673780 0.000000 8.154625 4.697395 4.958953 2.099102 6.708665 7.071176 4.041037 4.807604 2.661573 5.786649 6.093664 6.813796 1.110693 6.232252 7.340992 7.949375 8.198069 2.124066 3.231524 4.288534 5.876421 4.758239 2.476284 3.009761 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0.91717 0.83535 0.91128 0.09655 0.21910 0.16096 1.17433 0.81422 0.74763 0.63020 0.96774 0.78185 0.88377 0.17304 0.04183 0.11976 1.17448 0.81435 0.80382 0.11413 0.80535 0.81783 0.86980 0.11954 0.12274 0.08256 1.17440 0.81396 0.75813 0.58684 0.88494 0.86193 0.84675 0.00071 0.19128 -0.03562 1.17440 0.81410 0.75605 0.52191 0.89557 0.79269 0.92705 0.00747 0.20653 0.09477 1.17432 0.81412 0.74966 0.50944 0.92733 0.82690 0.88802 0.18529 0.20377 -0.02653 1.17453 0.81388 0.76226 0.23616 0.82552 0.88828 0.85003 0.11165 0.04620 0.08416 1.17451 0.81403 0.74553 0.51432 0.84413 0.89509 0.84686 0.22655 0.19022 0.21343 0.50004 0.22030 0.50824 0.22226 0.51256 0.26019 0.51348 0.24452 0.51248 0.26281 0.51028 0.21187 0.51862 0.21835 0.50934 0.27387 0.50945 0.27682 0.51704 0.25044 0.51441 0.22887 0.49324 0.17396 0.49287 0.17440 0.51755 0.19532 1.3744 0.6254 1.2449 1.9570 -120.5106 -106.8611 -114.1534 5.0866 17.1650 -0.4364 -6.6689 6.9806 -0.3117 5.0866 17.1650 -0.4364 146.6735 -55.2465 -35.9415 91.1142 22.4874 -20.4222 38.4884 -26.2834 -15.8613 48.0873 -6549.0380 -3595.0049 -958.1058 1271.7955 614.5720 1158.5414 171.1435 456.8386 8.3132 -1455.8622 -1260.8870 -790.9695 35.9037 143.0900 361.1644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.59639999999985 AuxInfo=1/0/N:19,18,16,17,12,13,11,9,8,15,10,7,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s1s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150586 0.000000 7.674230 2.923966 0.000000 7.991398 3.463987 3.661834 0.000000 9.006584 4.282239 2.362785 4.985971 0.000000 8.775226 4.696125 2.272495 5.893244 2.350275 0.000000 7.548129 2.426112 1.483804 2.386188 2.770055 3.633756 0.000000 6.503958 1.472225 2.494605 2.933688 3.256442 4.339686 1.528965 0.000000 7.611981 2.892290 2.392130 1.470357 4.187931 4.626072 1.531931 2.557457 0.000000 4.103655 1.398709 4.227435 4.530453 5.259916 5.737317 3.737935 2.457566 4.210100 0.000000 2.782824 2.374885 5.049911 5.428750 6.369182 6.419473 4.790951 3.727624 5.000195 1.418905 0.000000 4.633715 2.494547 5.065187 5.133150 5.539250 6.448814 4.397978 2.893153 5.085849 1.418108 2.462669 0.000000 8.265340 4.411613 4.821376 1.475129 6.390286 7.052072 3.728839 4.232462 2.432164 5.347387 5.979860 6.051264 0.000000 8.452170 3.846589 1.413880 4.770362 1.256316 1.374987 2.445757 3.174195 3.667274 4.959801 5.873520 5.549161 6.050734 0.000000 1.827558 3.662615 6.379882 6.631278 7.492592 7.613318 6.086164 4.880011 6.340800 2.423723 1.401722 2.806168 7.122045 7.094136 0.000000 4.100954 3.756143 6.406223 6.410620 6.828945 7.650414 5.803242 4.305562 6.421931 2.441472 2.825606 1.413603 7.194110 6.847107 2.415201 0.000000 2.795310 4.237625 6.995870 7.090104 7.728953 8.192899 6.548457 5.151900 6.984960 2.842229 2.468763 2.465654 7.692922 7.552193 1.410586 1.412176 0.000000 8.956390 5.368466 6.045126 2.404332 7.317912 8.279192 4.783329 5.059741 3.719163 6.093458 6.786978 6.538936 1.467018 7.169760 7.768174 7.568891 8.150908 0.000000 9.675086 6.341857 7.161789 3.500491 8.247268 9.382372 5.830545 5.973186 4.891532 6.918269 7.628851 7.181563 2.698414 8.217246 8.480848 8.100005 8.725072 1.231839 0.000000 8.523047 3.372680 2.119404 2.601838 2.453400 3.883194 1.106044 2.138762 2.178683 4.569307 5.744059 4.977249 4.029502 2.568944 6.976546 6.387602 7.288875 4.879990 5.815000 0.000000 6.763080 2.128163 2.733982 3.938034 2.720684 4.047707 2.174027 1.106160 3.507677 2.759192 4.072191 2.859231 5.297021 2.902769 5.080992 4.207847 5.176320 6.065825 6.916985 2.490306 0.000000 6.786054 2.123778 3.432908 2.601077 3.989492 5.354078 2.149897 1.107550 2.820493 2.768522 4.088843 2.866587 3.859257 4.107851 5.100830 4.221240 5.194902 4.397188 5.165916 2.430996 1.814576 0.000000 6.741635 2.515110 2.686734 2.136048 4.791898 4.849848 2.178371 2.785944 1.108548 3.758505 4.274453 4.858452 2.652262 4.083652 5.634488 6.095157 6.448010 4.024686 5.223168 3.097256 3.780657 3.163481 0.000000 8.515335 3.885761 2.579077 2.134387 4.369765 4.557636 2.174736 3.507817 1.109554 5.244270 5.963175 6.153726 2.777977 3.760180 7.332970 7.500057 8.039541 4.098521 5.276489 2.535460 4.331300 3.828991 1.812829 0.000000 2.930756 2.565987 4.862284 5.398915 6.506038 6.215513 4.791903 4.035361 4.784454 2.176144 1.092587 3.447526 5.810497 5.816637 2.186613 3.918132 3.463138 6.775984 7.715440 5.840022 4.508125 4.525579 3.894268 5.630818 0.000000 5.726588 2.788284 4.923124 4.887790 5.018410 6.299140 4.105941 2.590566 4.971312 2.193768 3.459437 1.092975 5.961825 5.255990 3.899030 2.172888 3.447886 6.348200 6.929504 4.458300 2.376196 2.370312 4.986216 6.012230 4.358130 0.000000 9.043024 5.127072 4.983825 2.128560 6.630523 7.095276 4.104260 4.921051 2.680313 6.194242 6.773696 6.993993 1.112686 6.204887 7.983470 8.180728 8.646313 2.120363 3.241663 4.335934 5.952095 4.698650 2.966727 2.560393 6.474448 6.899543 0.000000 7.407166 4.115632 4.972519 2.125496 6.778973 7.203475 4.017054 4.315786 2.685746 4.921828 5.319364 5.768224 1.112331 6.302877 6.423157 6.805079 7.116542 2.122210 3.243028 4.571478 5.420901 4.041735 2.425043 3.176159 5.054350 5.879953 1.798824 0.000000 4.963571 4.656052 7.165508 7.062652 7.298363 8.338124 6.489649 4.962003 7.198353 3.432460 3.920856 2.170925 7.888896 7.480941 3.410324 1.095251 2.168542 8.118904 8.529881 6.935841 4.735586 4.746406 6.982295 8.279465 5.013373 2.490164 8.908275 7.587710 0.000000 2.928956 5.329793 8.073928 8.125176 8.741573 9.196517 7.636390 6.225009 8.064009 3.934991 3.454773 3.460091 8.673753 8.592181 2.183662 2.190305 1.092807 9.056328 9.556185 8.358547 6.205580 6.225375 7.510312 9.121332 4.362724 4.354186 9.645346 8.067038 2.516160 0.000000 9.461591 5.532902 3.220394 6.781421 2.612780 1.015956 4.486203 5.098481 5.572561 6.475167 7.177817 7.060798 7.988810 2.065027 8.294879 8.207959 8.789761 9.173624 10.246521 4.588258 4.637235 6.086678 5.846474 5.486308 7.035302 6.851784 8.029288 8.181774 8.820203 9.754752 0.000000 8.472736 4.710387 2.398687 5.981876 3.243066 1.017129 3.878487 4.633763 4.594876 5.770865 6.254148 6.668206 6.989272 2.084054 7.479473 7.834929 8.218209 8.311639 9.469975 4.335273 4.519955 5.683746 4.626655 4.461244 5.885282 6.669512 6.967855 7.023480 8.619895 9.218407 1.767883 0.000000 10.380326 7.252028 8.159562 4.511332 9.110828 10.364556 6.790630 6.846827 5.931861 7.723120 8.439707 7.852581 3.773403 9.163947 9.190399 8.675340 9.326910 2.306830 1.075023 6.704030 7.737599 5.958794 6.278394 6.319570 8.594522 7.558562 4.271799 4.272984 9.005549 10.091809 11.204809 10.491275 0.000000 0.3064014 0.1750501 0.1289353 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= 214 214 214 214 214 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 54396 LenC2= 9092 LenP2D= 28578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.32D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 212 212 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1317.87016994434 -1317.87937065110 -0.009200706757 -1318.11573370410 -0.236363053000 -1318.02622334424 0.089510359857 -1318.20389384418 -0.177670499932 -1318.21573112061 -0.011837276432 -1318.21631660907 -0.000585488464 -1318.21639521805 -0.000078608977 -1318.21641570999 -0.000020491938 -1318.21653437905 -0.000118669065 -1318.21653284828 0.000001530770 -1318.21653496319 -0.000002114909 -1318.21653493648 0.000000026708 -1318.21653498629 -0.000000049807 -1318.21653499012 -0.000000003828 -1318.21653499037 -0.000000000249 -1318.21653499039 -0.000000000023 -1318.21653499041 -0.000000000024 -1318.21653499 18 1.313932396637e+03 -6.003998933637e+03 1.919629819087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40736306e-01 2.46041627e-01 4.89790204e-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 30 31 32 33 17 8 8 8 8 7 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 1 1 -0.027635403 0.000451206 0.035670862 0.009990816 -0.002552387 0.003311733 0.001896991 0.002991654 0.015709182 0.006125902 -0.003708692 -0.009034245 -0.002627679 0.011320308 -0.063277024 -0.004024499 0.003718650 -0.003467712 0.002310142 0.003887821 -0.003268775 -0.000292727 -0.001119307 0.000427959 -0.003147879 -0.006145888 -0.008422706 -0.002609620 -0.002731940 0.011376855 0.000022927 0.001834822 -0.005700317 0.004819114 -0.000293944 -0.005283859 -0.003840562 0.009180286 0.001497041 0.013263597 0.000537128 0.052901529 0.012580258 -0.000247720 -0.016153943 -0.004149147 0.004404121 -0.008046339 -0.006336880 0.004174829 -0.004497283 -0.015849642 0.019278302 0.026084434 0.008112496 -0.014694023 -0.009853316 -0.008738358 0.000042231 0.007721518 0.001991631 -0.004416045 -0.001880055 0.002930423 -0.000632341 -0.003408735 -0.000656069 0.003001756 0.001765919 -0.001106930 0.004266557 0.000176654 0.001564786 -0.001282335 0.002074156 0.003359438 -0.000448560 -0.004096193 -0.001316564 -0.003807636 0.003083527 0.000459143 -0.003455765 0.003795425 -0.001016962 0.001092280 -0.002060014 -0.003609933 0.001404411 0.000349219 0.003656997 0.004126460 -0.006072442 -0.000801944 -0.005665831 0.007875521 0.014676138 -0.024510407 -0.019298576 0.063277024 0.011952085 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1318.24049020709 -1318.24052279334 -0.000032586244 -1318.24066061902 -0.000137825680 -1318.24065974632 0.000000872697 -1318.24066095688 -0.000001210561 -1318.24066094163 0.000000015249 -1318.24066098008 -0.000000038448 -1318.24066098128 -0.000000001199 -1318.24066098136 -0.000000000080 -1318.24066098137 -0.000000000013 -1318.24066098 10 1.312855967266e+03 -5.988148344301e+03 1.912406337073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699409 -18.807614 -18.799650 -18.779805 -18.754110 -14.036262 -10.057896 -9.980465 -9.977317 -9.975409 -9.968371 -9.960848 -9.955767 -9.923580 -9.921110 -9.916331 -9.914885 -9.914691 -9.914621 -9.178451 -7.004185 -6.990509 -6.990161 -1.015437 -0.978202 -0.949243 -0.933874 -0.848463 -0.807206 -0.759876 -0.738518 -0.709502 -0.686154 -0.668614 -0.648423 -0.625802 -0.584112 -0.560450 -0.555746 -0.525572 -0.508717 -0.491445 -0.487812 -0.473300 -0.455850 -0.449312 -0.441242 -0.437781 -0.431699 -0.425132 -0.414921 -0.400740 -0.391018 -0.388700 -0.386572 -0.368352 -0.350166 -0.349135 -0.342685 -0.331104 -0.317328 -0.305227 -0.297833 -0.283791 -0.272598 -0.266064 -0.259125 -0.253780 -0.248694 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69941 -18.80761 -18.79965 -18.77980 -18.75411 -14.03626 -10.05790 -9.98047 -9.97732 -9.97541 -9.96837 -9.96085 -9.95577 -9.92358 -9.92111 -9.91633 -9.91488 -9.91469 -9.91462 -9.17845 -7.00418 -6.99051 -6.99016 -1.01544 -0.97820 -0.94924 -0.93387 -0.84846 -0.80721 -0.75988 -0.73852 -0.70950 -0.68615 -0.66861 -0.64842 -0.62580 -0.58411 -0.56045 -0.55575 -0.52557 -0.50872 -0.49145 -0.48781 -0.47330 -0.45585 -0.44931 -0.44124 -0.43778 -0.43170 -0.42513 -0.41492 -0.40074 -0.39102 -0.38870 -0.38657 -0.36835 -0.35017 -0.34914 -0.34268 -0.33110 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.000012249 -0.000002104 -0.000007237 0.000064818 0.000002257 -0.000053303 -0.000026704 0.000014148 -0.000021704 0.000057577 0.000033396 -0.000007030 -0.000015767 0.000002319 -0.000010459 -0.000000983 -0.000003243 0.000001362 0.000005373 0.000003246 0.000010716 -0.000026449 -0.000022765 -0.000015739 0.000011535 0.000029567 0.000022019 -0.000003016 -0.000013891 0.000000294 0.000000803 0.000014814 0.000002511 0.000001276 0.000005833 -0.000001969 0.000017692 0.000003840 0.000004335 0.000000019 -0.000002846 0.000015306 -0.000033045 0.000003922 -0.000005032 -0.000003349 0.000002749 0.000012685 0.000012612 0.000004052 0.000017305 -0.000014815 0.000001979 -0.000000984 -0.000009654 -0.000004355 0.000004126 -0.000002147 0.000004905 0.000003527 0.000004438 0.000003695 -0.000001578 -0.000000218 -0.000015832 -0.000005673 -0.000006884 -0.000002900 -0.000001803 0.000003182 0.000004777 -0.000000567 0.000000324 0.000004059 0.000004594 -0.000001264 0.000001443 -0.000002653 -0.000004975 0.000001983 0.000000465 0.000009102 -0.000003247 269.59639999999985 AuxInfo=1/0/N:19,18,16,17,12,13,11,9,8,15,10,7,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s1s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000213378 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.59639999999985 0 1 AuxInfo=1/0/N:19,18,16,17,12,13,11,9,8,15,10,7,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s1s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23629.inp" -scrdir="/scratch/" chk=000213378-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 000213378 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 35 16 16 16 16 14 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 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 3 0 0 0 0 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000040 0.056562 0.015921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.483391e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1444.6454064478 226 524 226 74 74 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.59639999999985 AuxInfo=1/0/N:19,18,16,17,12,13,11,9,8,15,10,7,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s1s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.150586 0.000000 7.674230 2.923966 0.000000 7.991398 3.463987 3.661834 0.000000 9.006583 4.282238 2.362785 4.985970 0.000000 8.775226 4.696124 2.272496 5.893244 2.350275 0.000000 7.548129 2.426112 1.483804 2.386188 2.770054 3.633755 0.000000 6.503958 1.472225 2.494605 2.933689 3.256442 4.339686 1.528965 0.000000 7.611980 2.892290 2.392129 1.470357 4.187930 4.626072 1.531931 2.557457 0.000000 4.103654 1.398709 4.227435 4.530454 5.259916 5.737316 3.737935 2.457566 4.210100 0.000000 2.782825 2.374884 5.049911 5.428750 6.369181 6.419472 4.790951 3.727623 5.000195 1.418904 0.000000 4.633715 2.494546 5.065186 5.133150 5.539250 6.448813 4.397978 2.893153 5.085848 1.418108 2.462669 0.000000 8.265340 4.411613 4.821375 1.475128 6.390285 7.052072 3.728839 4.232462 2.432164 5.347387 5.979860 6.051263 0.000000 8.452170 3.846590 1.413880 4.770363 1.256316 1.374987 2.445757 3.174195 3.667274 4.959801 5.873521 5.549162 6.050734 0.000000 1.827558 3.662614 6.379881 6.631277 7.492591 7.613317 6.086164 4.880010 6.340799 2.423723 1.401721 2.806168 7.122045 7.094136 0.000000 4.100955 3.756143 6.406223 6.410621 6.828945 7.650414 5.803242 4.305562 6.421931 2.441472 2.825606 1.413603 7.194110 6.847108 2.415201 0.000000 2.795310 4.237624 6.995870 7.090105 7.728953 8.192899 6.548456 5.151899 6.984959 2.842229 2.468763 2.465654 7.692922 7.552193 1.410587 1.412176 0.000000 8.956391 5.368467 6.045126 2.404332 7.317912 8.279192 4.783330 5.059742 3.719164 6.093458 6.786978 6.538936 1.467019 7.169761 7.768174 7.568891 8.150909 0.000000 9.675086 6.341857 7.161788 3.500490 8.247268 9.382372 5.830545 5.973187 4.891532 6.918270 7.628851 7.181564 2.698414 8.217246 8.480848 8.100005 8.725072 1.231838 0.000000 8.523047 3.372680 2.119404 2.601839 2.453400 3.883194 1.106044 2.138763 2.178683 4.569307 5.744059 4.977249 4.029501 2.568945 6.976547 6.387603 7.288876 4.879990 5.815000 0.000000 6.763080 2.128163 2.733982 3.938035 2.720684 4.047707 2.174027 1.106160 3.507676 2.759193 4.072191 2.859231 5.297021 2.902769 5.080992 4.207847 5.176320 6.065826 6.916985 2.490306 0.000000 6.786054 2.123778 3.432908 2.601078 3.989492 5.354079 2.149897 1.107551 2.820493 2.768522 4.088843 2.866587 3.859256 4.107852 5.100830 4.221239 5.194902 4.397187 5.165915 2.430997 1.814576 0.000000 6.741635 2.515111 2.686734 2.136048 4.791897 4.849848 2.178372 2.785945 1.108548 3.758505 4.274453 4.858452 2.652261 4.083652 5.634488 6.095158 6.448010 4.024686 5.223168 3.097257 3.780657 3.163481 0.000000 8.515335 3.885762 2.579077 2.134387 4.369765 4.557637 2.174738 3.507818 1.109555 5.244271 5.963175 6.153727 2.777977 3.760180 7.332970 7.500057 8.039541 4.098522 5.276489 2.535460 4.331301 3.828992 1.812829 0.000000 2.930756 2.565987 4.862283 5.398915 6.506037 6.215513 4.791903 4.035360 4.784453 2.176144 1.092587 3.447526 5.810497 5.816637 2.186613 3.918132 3.463137 6.775984 7.715440 5.840022 4.508125 4.525578 3.894268 5.630819 0.000000 5.726588 2.788284 4.923124 4.887790 5.018410 6.299140 4.105941 2.590565 4.971312 2.193769 3.459437 1.092975 5.961825 5.255991 3.899031 2.172889 3.447886 6.348200 6.929504 4.458300 2.376196 2.370312 4.986217 6.012231 4.358130 0.000000 9.043025 5.127072 4.983825 2.128560 6.630523 7.095276 4.104260 4.921052 2.680313 6.194242 6.773696 6.993993 1.112687 6.204888 7.983470 8.180728 8.646313 2.120363 3.241663 4.335934 5.952095 4.698650 2.966727 2.560393 6.474448 6.899544 0.000000 7.407167 4.115633 4.972518 2.125496 6.778973 7.203474 4.017055 4.315787 2.685746 4.921828 5.319364 5.768224 1.112331 6.302878 6.423157 6.805080 7.116542 2.122211 3.243028 4.571478 5.420902 4.041735 2.425043 3.176159 5.054350 5.879953 1.798824 0.000000 4.963571 4.656051 7.165507 7.062652 7.298362 8.338124 6.489648 4.962002 7.198352 3.432459 3.920855 2.170925 7.888896 7.480942 3.410324 1.095250 2.168542 8.118904 8.529881 6.935842 4.735586 4.746406 6.982295 8.279466 5.013372 2.490164 8.908275 7.587710 0.000000 2.928956 5.329793 8.073928 8.125176 8.741572 9.196517 7.636389 6.225009 8.064009 3.934991 3.454774 3.460091 8.673752 8.592181 2.183663 2.190304 1.092807 9.056328 9.556185 8.358548 6.205580 6.225375 7.510312 9.121332 4.362724 4.354186 9.645346 8.067039 2.516159 0.000000 9.461590 5.532902 3.220395 6.781422 2.612781 1.015956 4.486202 5.098481 5.572561 6.475167 7.177816 7.060797 7.988810 2.065027 8.294878 8.207959 8.789761 9.173625 10.246521 4.588258 4.637235 6.086678 5.846475 5.486308 7.035302 6.851784 8.029288 8.181774 8.820203 9.754752 0.000000 8.472736 4.710388 2.398688 5.981877 3.243066 1.017129 3.878487 4.633763 4.594876 5.770865 6.254147 6.668205 6.989272 2.084054 7.479472 7.834929 8.218209 8.311640 9.469975 4.335273 4.519955 5.683747 4.626655 4.461244 5.885282 6.669512 6.967855 7.023480 8.619895 9.218407 1.767883 0.000000 10.380326 7.252028 8.159562 4.511331 9.110826 10.364555 6.790630 6.846827 5.931860 7.723120 8.439707 7.852581 3.773403 9.163947 9.190398 8.675339 9.326910 2.306829 1.075023 6.704030 7.737598 5.958793 6.278393 6.319570 8.594521 7.558562 4.271798 4.272984 9.005549 10.091809 11.204808 10.491275 0.000000 C13H14ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.59639999999985 AuxInfo=1/0/N:19,18,16,17,12,13,11,9,8,15,10,7,14,1,6,5,4,2,3/CRV:1.2,2.2,3.3,4.3,5.3,7.3,10.3,11.3,13.3,16.1/rA:33ClOOOO1NCCCC3C3C3CC3C3C3C3C2C2HHHHHHHHHHHHHH/rB:;;;;;s3;s2s7;s4s7;s2;s10;s10;s4;s3s5s6;s1s11;s12;s15s16;s13;s18;s7;s8;s8;s9;s9;s11;s12;s13;s13;s16;s17;s6;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3064014 0.1750501 0.1289354 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= 10731 NPrTT= 54396 LenC2= 9092 LenP2D= 28578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 8.32D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1317.91217737078 -1317.86212728908 0.050050081705 -1318.11768936145 -0.255562072372 -1317.99796244348 0.119726917972 -1318.20632399529 -0.208361551814 -1318.23958492230 -0.033260927009 -1318.24047888868 -0.000893966380 -1318.24063887669 -0.000159988009 -1318.24066884074 -0.000029964051 -1318.24067178636 -0.000002945620 -1318.24058227509 0.000089511273 -1318.24058207428 0.000000200802 -1318.24058265954 -0.000000585259 -1318.24058278776 -0.000000128213 -1318.24058285477 -0.000000067012 -1318.24058285836 -0.000000003593 -1318.24058285849 -0.000000000126 -1318.24058285849 -0.000000000005 -1318.24058285855 -0.000000000062 -1318.24058286 19 1.312856100299e+03 -5.988148406639e+03 1.912406317034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 402653184 MDV= 73478531 LenX= 73478531 LenY= 73427014 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858064. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 2.72D+02 8.95D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 1.00D+02 3.28D+00. 99 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 7.65D-01 1.35D-01. 99 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.65D-04 2.03D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 7.05D-08 3.91D-05. 10 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 7.56D-12 3.38D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.03D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 487 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.958 -7.964 158.379 10.752 14.720 158.994 297.107 -17.095 230.463 27.830 37.186 331.272 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136S 2017-11-17T05:33:07.000+01:00 -100.69943 -18.80761 -18.79963 -18.77978 -18.75411 -14.03627 -10.05790 -9.98046 -9.97732 -9.97541 -9.96837 -9.96085 -9.95576 -9.92358 -9.92111 -9.91633 -9.91489 -9.91469 -9.91462 -9.17847 -7.00421 -6.99053 -6.99018 -1.01543 -0.97820 -0.94923 -0.93387 -0.84846 -0.80721 -0.75988 -0.73852 -0.70950 -0.68615 -0.66862 -0.64842 -0.62580 -0.58411 -0.56045 -0.55575 -0.52557 -0.50872 -0.49145 -0.48781 -0.47330 -0.45584 -0.44931 -0.44124 -0.43778 -0.43170 -0.42513 -0.41492 -0.40074 -0.39102 -0.38870 -0.38658 -0.36835 -0.35016 -0.34913 -0.34269 -0.33111 -0.31733 -0.30523 -0.29783 -0.28379 -0.27260 -0.26606 -0.25912 -0.25378 -0.24869 -0.24584 -0.23709 -0.22405 -0.21985 -0.20275 -0.04824 -0.03620 -0.02810 -0.01481 -0.01447 0.00347 0.02910 0.04719 0.06535 0.08461 0.09121 0.09249 0.09589 0.09972 0.10260 0.10582 0.12109 0.12560 0.13590 0.13877 0.14716 0.15007 0.16300 0.16665 0.17379 0.18057 0.18477 0.18932 0.19444 0.20412 0.20808 0.22103 0.22949 0.23524 0.24205 0.25209 0.25971 0.26046 0.27318 0.27600 0.28703 0.29273 0.29762 0.30588 0.30839 0.32948 0.33242 0.34330 0.34904 0.35382 0.35804 0.36507 0.36890 0.37482 0.39025 0.39866 0.40255 0.40683 0.41208 0.41616 0.42306 0.43116 0.43901 0.44186 0.44945 0.45509 0.47370 0.47840 0.48717 0.49719 0.51721 0.52640 0.53460 0.53964 0.56872 0.57878 0.60056 0.61234 0.62217 0.62593 0.67200 0.68609 0.69811 0.70684 0.73228 0.75868 0.77768 0.78856 0.80490 0.80711 0.82519 0.83753 0.85076 0.85193 0.86190 0.87439 0.89067 0.90731 0.91359 0.92076 0.93942 0.93972 0.96002 0.97356 0.98202 0.99651 1.01312 1.03321 1.03934 1.07803 1.10392 1.12821 1.14478 1.14633 1.16471 1.18144 1.21614 1.25078 1.27211 1.28266 1.30898 1.32445 1.34398 1.40232 1.45506 1.66242 1.74615 1.75134 1.80940 5.87804 5.91123 5.91236 8.80324 22.26192 22.34259 22.35690 22.47630 22.51078 22.53876 22.56142 22.60306 22.62364 22.62990 22.67052 22.74459 22.76256 31.43310 41.51255 41.51576 41.52656 41.56216 217.70400 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl O O O O N 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 H H -0.070990 -0.280749 -0.300759 -0.280529 -0.281622 -0.615055 -0.078693 -0.299684 -0.320428 0.422542 -0.388955 -0.356601 -0.312475 0.294024 -0.043903 -0.198734 -0.254196 0.187574 -0.452551 0.260722 0.253517 0.246684 0.228406 0.216647 0.275170 0.258745 0.218168 0.225408 0.230433 0.256597 0.343872 0.340852 0.276563 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 18 19 Cl O O O O N C C C C C C C C C C C C C -0.070990 -0.280749 -0.300759 -0.280529 -0.281622 0.069669 0.182029 0.200517 0.124625 0.422542 -0.113785 -0.097856 0.131101 0.294024 -0.043903 0.031699 0.002401 0.187574 -0.175988 0.00000 7.36822198e-01 -3.47041443e-01 -5.82808612e-01 1.85958201e+02 -7.96394174e+00 1.58379479e+02 1.07524677e+01 1.47201834e+01 1.58993645e+02 -7.9824 -3.4802 -0.9108 0.0018 0.0019 0.0020 13.0955 24.1230 29.3087 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0489 24.1145 29.2913 47.3863 51.1427 57.2517 68.5751 92.4932 99.5792 147.8801 170.2271 192.2528 200.2287 223.5968 232.6283 244.2045 277.2624 317.5136 327.4898 372.9344 404.5719 436.1427 440.0989 481.7543 506.5919 521.4934 524.7569 546.9721 563.0150 626.6318 635.1846 644.1812 677.3505 679.6791 682.4129 705.5881 768.3979 795.8893 833.1257 868.4478 870.7604 894.2221 909.6762 956.3803 961.6125 965.4103 976.6481 981.2594 991.8375 1032.1192 1046.5829 1059.2227 1062.8069 1086.0907 1092.9018 1152.3870 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