Gaussian 09 GINC-KIMIK2075 CBGUSER 000270586 EM64L-G09RevD.01 16-Mar-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 248.14679999999987 0 1 AuxInfo=1/0/N:19,18,14,17,10,7,12,8,6,13,11,16,15,9,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s6;s4s7;s8;s5s10s11;s8;s1s12;s2s15;s14s16;s1;s2;s7;s7;s10;s12;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27849.inp" -scrdir="/scratch/" chk=000270586.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270586 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 11 12 12 14 14 15 16 17 18 18 18 19 19 19 15 18 16 19 9 11 13 7 9 10 11 20 21 9 12 14 13 22 13 15 23 17 24 16 17 25 26 27 28 29 30 31 1.3851 1.4488 1.364 1.4532 1.2133 1.1932 1.1956 1.5046 1.5034 1.3424 1.5246 1.1077 1.1129 1.4809 1.4106 1.4015 1.4895 1.0802 1.5762 1.3887 1.0889 1.3951 1.0956 1.4309 1.4024 1.0909 1.0983 1.0939 1.0936 1.0965 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 15 16 7 7 9 6 6 6 11 11 20 9 9 12 3 3 6 6 6 13 4 4 7 8 8 15 5 5 10 8 8 17 1 1 12 2 2 15 14 14 16 1 1 1 26 26 27 2 2 2 29 29 30 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 9 10 10 11 20 21 20 21 21 12 14 14 6 8 8 13 22 22 7 13 13 15 23 23 10 11 11 17 24 24 12 16 16 15 17 17 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.4337 118.7749 119.0282 113.5065 127.4199 104.4736 113.0993 111.6326 111.7039 111.1876 104.9189 122.0279 117.9524 120.0197 119.1844 123.3053 117.5033 110.9946 128.3696 120.6297 127.2242 126.8015 105.9724 119.8713 119.7762 120.3523 129.0566 125.89 105.0488 120.5859 119.4487 119.9654 125.1417 114.7675 120.0895 127.5292 112.9996 119.4709 119.9624 121.0711 118.9664 101.5006 110.5883 110.3976 110.8764 110.8439 112.1535 101.617 109.9891 110.0042 111.8399 111.7972 111.1975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 19 19 16 16 16 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 20 20 21 21 12 12 14 14 9 9 14 14 9 9 12 12 6 6 22 22 4 4 7 7 8 8 23 23 8 8 24 24 1 1 12 12 2 2 15 15 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 15 15 18 18 18 16 16 19 19 19 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 17 12 16 26 27 28 15 17 29 30 31 11 20 21 11 20 21 3 8 3 8 13 22 13 22 4 13 4 13 4 13 3 6 3 6 15 23 15 23 17 24 17 24 5 11 5 11 5 10 5 10 1 16 1 16 16 25 16 25 2 17 2 17 14 25 14 25 -4.6459 175.7814 -177.9155 -60.2121 64.4996 -0.6798 179.491 179.849 -61.536 61.2766 -178.3891 59.9213 -58.1293 -0.6576 -122.3471 119.6023 71.9033 -107.1689 -105.4772 75.4505 0.4322 -178.658 177.9346 -1.1556 -178.9223 0.5906 -56.3175 123.1954 60.5206 -119.9665 -179.6968 -0.6659 0.2356 179.2665 -179.9519 -0.1011 0.117 179.9679 -179.8742 0.1555 0.0596 -179.9107 179.2211 -0.0205 -1.6079 179.1506 -0.132 179.141 -179.6477 -0.3746 -179.7808 -0.2293 0.3692 179.9207 -0.1205 179.9832 179.8496 -0.0467 -0.0551 179.7642 -179.6513 0.1681 179.852 -0.2495 0.0077 179.9062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8407 LenP2D= 27580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.26D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00255 0.00375 0.00633 0.01092 0.01177 0.01357 0.01532 0.01590 0.01813 0.01854 0.01896 0.01970 0.02054 0.02102 0.02113 0.02126 0.02147 0.02341 0.02658 0.03949 0.04402 0.05276 0.07001 0.08535 0.09936 0.10019 0.10093 0.10610 0.10714 0.13990 0.15725 0.15968 0.16002 0.16013 0.16026 0.16066 0.16126 0.16343 0.16368 0.20186 0.22126 0.22843 0.23482 0.23591 0.24054 0.24564 0.24777 0.24886 0.24948 0.25084 0.25555 0.26250 0.28948 0.29875 0.30315 0.31037 0.32236 0.32707 0.32814 0.33296 0.33874 0.34062 0.34125 0.34171 0.34253 0.34379 0.34497 0.34599 0.34754 0.35951 0.36110 0.37883 0.38261 0.39218 0.43037 0.44072 0.44675 0.45679 0.47270 0.49203 0.51904 0.53813 0.60686 0.68647 0.85280 1.06883 RFO step: Lambda=-4.17950898D-08. 1 2 3 0.00175717 0.00000242 0.00000000 0.00000129 0.00000021 0.00000021 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 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 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 2.65722 2.77164 2.62076 2.79474 2.41496 2.35775 2.37652 2.87691 2.83976 2.60326 2.89255 2.09080 2.09003 2.80224 2.69173 2.68695 2.79440 2.06323 2.95748 2.66277 2.06497 2.64436 2.06707 2.71499 2.68460 2.06707 2.07781 2.09208 2.09171 2.07957 2.08421 2.07918 2.05479 2.14851 2.08872 1.96290 2.22209 1.81292 1.96806 1.94004 1.94105 1.95639 1.84837 2.14284 2.06553 2.07413 2.03373 2.13065 2.11855 1.93681 2.20083 2.14465 2.22527 2.18986 1.86803 2.11730 2.08182 2.08282 2.24292 2.19655 1.84362 2.09743 2.07071 2.11500 2.15810 2.04067 2.08423 2.22000 1.98980 2.07275 2.11972 2.12101 2.04244 1.83271 1.94342 1.94123 1.91393 1.91381 1.91699 1.81182 1.93486 1.93759 1.92811 1.93628 1.91356 -0.01175 -3.13252 -3.13745 -1.06740 1.07697 -0.30748 2.87323 -2.97407 -0.90365 1.22773 -3.03373 1.14600 -0.92661 -0.02901 -2.13247 2.07811 0.54342 -2.62177 -2.43896 0.67904 0.03067 -3.06628 3.02264 -0.07431 -3.11830 0.01610 -0.99671 2.13768 1.06881 -2.07998 -2.86354 0.30297 0.23771 -2.87897 3.11211 0.02434 0.01105 -3.07671 -3.13383 0.01824 -0.03097 3.12110 3.10866 -0.01849 -0.07588 3.08015 0.00693 3.13458 -3.12765 0.00000 -3.09662 0.02367 -0.00888 3.11140 0.01600 -3.11939 -3.13634 0.01146 -0.01749 3.08335 -3.13918 -0.03835 3.12497 -0.02256 0.01892 -3.12861 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00003 0.00004 0.00001 -0.00001 0.00001 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0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00009 0.00008 0.00004 -0.00003 0.00004 0.00000 0.00003 0.00002 -0.00002 0.00006 0.00002 -0.00001 0.00008 0.00000 0.00015 -0.00001 0.00002 0.00005 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00006 0.00007 0.00004 0.00001 -0.00005 0.00005 -0.00001 0.00007 -0.00007 0.00003 -0.00005 -0.00002 0.00003 -0.00002 0.00008 -0.00003 -0.00005 0.00001 0.00011 -0.00012 0.00003 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00004 0.00006 -0.00004 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00006 0.00055 0.00092 -0.00028 -0.00030 -0.00029 -0.00225 -0.00159 0.00142 0.00141 0.00145 0.00017 0.00024 0.00027 0.00021 0.00028 0.00031 0.00023 0.00001 0.00018 -0.00005 -0.00009 -0.00007 -0.00004 -0.00001 -0.00007 -0.00024 -0.00009 -0.00026 -0.00019 -0.00036 0.00006 0.00029 -0.00002 0.00022 -0.00004 0.00013 0.00004 0.00020 0.00005 0.00002 -0.00002 -0.00005 0.00007 -0.00006 0.00005 -0.00008 -0.00009 0.00003 0.00007 0.00019 0.00046 0.00008 0.00030 -0.00008 -0.00012 -0.00005 -0.00009 -0.00002 0.00012 -0.00056 0.00047 -0.00021 -0.00037 -0.00043 0.00023 0.00016 -0.00004 0.00001 -0.00002 0.00007 0.00007 -0.00002 -0.00001 -0.00005 -0.00005 -0.00003 0.00002 0.00002 0.00000 -0.00010 0.00003 -0.00001 -0.00006 0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00011 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00027 0.00007 0.00004 -0.00018 -0.00003 -0.00003 0.00001 -0.00019 0.00009 0.00014 -0.00004 -0.00001 0.00004 -0.00015 0.00008 0.00007 0.00000 0.00002 -0.00002 -0.00005 0.00005 0.00000 -0.00006 -0.00002 0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00007 -0.00005 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-0.00020 0.00012 0.00005 -0.00023 0.00002 -0.00004 0.00007 -0.00026 0.00012 0.00009 -0.00006 0.00003 0.00003 -0.00008 0.00006 0.00001 0.00002 0.00012 -0.00014 -0.00001 0.00005 -0.00004 -0.00005 -0.00004 0.00007 0.00002 0.00003 -0.00004 -0.00001 0.00001 -0.00001 0.00006 -0.00007 0.00001 -0.00019 0.00013 0.00003 -0.00002 -0.00005 0.00006 0.00001 0.00001 -0.00004 -0.00005 0.00005 0.00003 -0.00002 -0.00008 -0.00003 0.00005 -0.00001 0.00009 0.00233 0.00263 -0.00190 -0.00195 -0.00194 -0.00347 -0.00249 0.00279 0.00279 0.00283 0.00076 0.00108 0.00095 0.00034 0.00066 0.00053 0.00089 0.00045 0.00135 0.00091 -0.00012 -0.00009 -0.00054 -0.00051 -0.00029 -0.00041 -0.00046 -0.00059 -0.00044 -0.00057 -0.00104 -0.00057 -0.00118 -0.00072 -0.00009 0.00018 0.00006 0.00033 0.00006 0.00000 -0.00009 -0.00015 -0.00013 -0.00016 -0.00015 -0.00018 0.00021 0.00024 0.00034 0.00036 0.00053 0.00022 0.00026 -0.00005 -0.00017 -0.00014 -0.00011 -0.00007 0.00026 -0.00076 0.00056 -0.00046 -0.00045 -0.00048 0.00045 0.00041 2.65715 2.77163 2.62077 2.79482 2.41494 2.35781 2.37655 2.87684 2.83975 2.60323 2.89260 2.09083 2.09001 2.80220 2.69179 2.68693 2.79441 2.06324 2.95767 2.66275 2.06497 2.64439 2.06706 2.71501 2.68454 2.06707 2.07781 2.09209 2.09172 2.07959 2.08421 2.07916 2.05478 2.14832 2.08883 1.96295 2.22187 1.81294 1.96803 1.94011 1.94079 1.95650 1.84846 2.14278 2.06556 2.07415 2.03365 2.13070 2.11857 1.93683 2.20095 2.14451 2.22526 2.18991 1.86799 2.11725 2.08179 2.08289 2.24294 2.19657 1.84358 2.09742 2.07072 2.11499 2.15816 2.04060 2.08424 2.21981 1.98993 2.07277 2.11971 2.12096 2.04250 1.83272 1.94344 1.94119 1.91388 1.91386 1.91702 1.81180 1.93477 1.93756 1.92816 1.93627 1.91365 -0.00942 -3.12989 -3.13935 -1.06936 1.07503 -0.31095 2.87074 -2.97128 -0.90086 1.23056 -3.03297 1.14708 -0.92566 -0.02867 -2.13181 2.07864 0.54431 -2.62132 -2.43761 0.67995 0.03056 -3.06636 3.02210 -0.07482 -3.11858 0.01568 -0.99717 2.13709 1.06837 -2.08055 -2.86457 0.30240 0.23652 -2.87968 3.11202 0.02453 0.01111 -3.07638 -3.13378 0.01823 -0.03105 3.12096 3.10853 -0.01865 -0.07604 3.07997 0.00714 3.13481 -3.12732 0.00036 -3.09608 0.02388 -0.00862 3.11135 0.01583 -3.11952 -3.13645 0.01138 -0.01722 3.08259 -3.13863 -0.03882 3.12452 -0.02304 0.01937 -3.12819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.006796 0.001757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.693216e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 10 10 11 12 12 14 14 15 16 17 18 18 18 19 19 19 15 18 16 19 9 11 13 7 9 10 11 20 21 9 12 14 13 22 13 15 23 17 24 16 17 25 26 27 28 29 30 31 1.4061 1.4667 1.3868 1.4789 1.2779 1.2477 1.2576 1.5224 1.5027 1.3776 1.5307 1.1064 1.106 1.4829 1.4244 1.4219 1.4787 1.0918 1.565 1.4091 1.0927 1.3993 1.0938 1.4367 1.4206 1.0938 1.0995 1.1071 1.1069 1.1005 1.1029 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 15 16 7 7 9 6 6 6 11 11 20 9 9 12 3 3 6 6 6 13 4 4 7 8 8 15 5 5 10 8 8 17 1 1 12 2 2 15 14 14 16 1 1 1 26 26 27 2 2 2 29 29 30 1 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 9 10 10 11 20 21 20 21 21 12 14 14 6 8 8 13 22 22 7 13 13 15 23 23 10 11 11 17 24 24 12 16 16 15 17 17 16 25 25 26 27 28 27 28 28 29 30 31 30 31 31 117.7305 123.1008 119.6747 112.4658 127.3166 103.8729 112.7618 111.1558 111.2141 112.0927 105.9039 122.7757 118.3461 118.8388 116.5243 122.0771 121.3841 110.9709 126.0982 122.8796 127.4986 125.4696 107.0304 121.3123 119.2797 119.337 128.5097 125.8528 105.6319 120.1739 118.6429 121.1804 123.6501 116.9218 119.4175 127.1968 114.0071 118.7598 121.4513 121.5247 117.0231 105.0065 111.35 111.2242 109.6598 109.6532 109.8355 103.8097 110.8592 111.0157 110.4723 110.9405 109.6389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 15 15 15 19 19 16 16 16 9 9 9 10 10 10 7 7 10 10 7 7 9 9 6 6 20 20 21 21 12 12 14 14 9 9 14 14 9 9 12 12 6 6 22 22 4 4 7 7 8 8 23 23 8 8 24 24 1 1 12 12 2 2 15 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 15 15 18 18 18 16 16 19 19 19 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 16 16 16 16 17 17 17 12 16 26 27 28 15 17 29 30 31 11 20 21 11 20 21 3 8 3 8 13 22 13 22 4 13 4 13 4 13 3 6 3 6 15 23 15 23 17 24 17 24 5 11 5 11 5 10 5 10 1 16 1 16 16 25 16 25 2 17 2 17 14 25 14 -0.6731 -179.4803 -179.7625 -61.1578 61.7057 -17.6174 164.6238 -170.4015 -51.7756 70.3437 -173.82 65.6607 -53.091 -1.6622 -122.1815 119.0668 31.1354 -150.2164 -139.7421 38.9061 1.7574 -175.6847 173.1847 -4.2574 -178.6653 0.9222 -57.1074 122.48 61.2384 -119.1742 -164.0685 17.359 13.6197 -164.9527 178.3107 1.3948 0.6332 -176.2826 -179.5554 1.0448 -1.7742 178.826 178.1131 -1.0596 -4.3478 176.4795 0.3968 179.5981 -179.2013 0.0 -177.423 1.356 -0.5089 178.2701 0.917 -178.7277 -179.6988 0.6565 -1.0018 176.6627 -179.8619 -2.1974 179.0476 -1.2923 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.14679999999987 AuxInfo=1/0/N:19,18,14,17,10,7,12,8,6,13,11,16,15,9,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s6;s4s7;s8;s5s10s11;s8;s1s12;s2s15;s14s16;s1;s2;s7;s7;s10;s12;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.847492 0.000000 6.071288 6.333174 0.000000 7.432145 9.397894 5.493473 0.000000 6.840168 8.989922 5.644771 2.991976 0.000000 5.230364 6.545722 2.347605 3.559612 3.489790 0.000000 5.987089 7.434767 3.157296 2.439143 3.632974 1.504614 0.000000 3.727295 4.165481 2.374542 5.858083 5.663026 2.551395 3.603830 0.000000 4.989727 5.642570 1.213305 4.937749 4.914028 1.503400 2.592168 1.480912 0.000000 5.385139 7.020325 3.366595 3.591712 2.427384 1.342408 2.382673 3.343123 2.552444 0.000000 6.572529 8.430115 4.448525 1.193233 2.474602 2.394809 1.524647 4.766498 3.824427 2.433538 0.000000 2.461891 3.736682 3.642236 5.762352 5.364879 2.926531 3.870072 1.410578 2.529525 3.374127 4.733958 0.000000 6.220137 8.186499 4.541835 2.482272 1.195635 2.335222 2.476214 4.634585 3.802596 1.489455 1.576229 4.475598 0.000000 4.184205 3.605573 2.812991 7.156159 7.019803 3.825304 4.808937 1.401468 2.470404 4.648956 6.082983 2.435549 5.992384 0.000000 1.385052 2.507146 4.795676 6.989710 6.526200 4.315136 5.193743 2.422659 3.793162 4.681284 6.021461 1.388656 5.735469 2.803370 0.000000 2.372019 1.363966 5.033114 8.130720 7.757542 5.189110 6.110011 2.808636 4.288653 5.708563 7.130853 2.443015 6.902436 2.422246 1.430919 0.000000 3.665952 2.306900 4.207582 8.188210 7.955912 4.980244 5.936915 2.429042 3.763878 5.682092 7.142537 2.817132 6.996547 1.395127 2.447174 1.402369 0.000000 1.448838 4.294161 6.417604 6.688559 5.940781 5.050550 5.676202 4.266790 5.233377 4.952922 5.934626 2.857516 5.496130 5.086016 2.422102 3.702361 4.866414 0.000000 2.536248 1.453185 7.423027 9.785884 9.266268 7.248527 8.074442 5.114597 6.581668 7.566303 8.889461 4.323918 8.585800 4.841845 2.938475 2.424952 3.660159 3.858922 0.000000 5.578802 7.025296 3.588624 2.816417 4.371182 2.190551 1.107673 3.572856 2.923269 3.165326 2.191019 3.676745 3.266602 4.711840 4.858708 5.765749 5.692180 5.319419 7.606301 0.000000 6.904523 8.073331 3.015776 2.832789 4.349759 2.176447 1.112871 4.114741 2.890490 3.138095 2.188495 4.670908 3.242891 5.128420 5.991872 6.743320 6.363893 6.711579 8.840914 1.760721 0.000000 5.319672 6.872871 3.717140 4.585657 2.793254 2.183783 3.432929 3.499935 2.947023 1.080150 3.465239 3.482687 2.241554 4.687100 4.649631 5.618317 5.621691 4.932983 7.397496 4.167816 4.130322 0.000000 2.742929 4.648985 3.964095 4.929656 4.431607 2.545271 3.365040 2.168171 2.754254 2.739155 3.941628 1.088887 3.611918 3.419822 2.154578 3.434872 3.905968 2.546406 5.008810 3.227532 4.330300 2.967479 0.000000 5.279705 4.468616 2.493280 7.497650 7.481298 4.151737 5.076054 2.162036 2.657984 5.063151 6.434335 3.425349 6.418006 1.095645 3.898943 3.415796 2.161893 6.158215 5.794814 5.081028 5.165892 5.123653 4.319787 0.000000 4.524937 2.481979 4.879351 9.193434 8.999999 5.953154 6.889055 3.423327 4.639439 6.687244 8.151868 3.907981 8.030898 2.169691 3.432589 2.153755 1.090945 5.819533 3.934925 6.637316 7.220229 6.593463 4.996846 2.505458 0.000000 1.984922 4.648748 7.505066 7.547020 6.753498 6.133430 6.705756 5.313462 6.326503 5.977902 6.875891 3.912313 6.423568 6.030048 3.260541 4.353100 5.639570 1.098299 3.870194 6.303658 7.753915 5.914765 3.643149 7.118160 6.506369 0.000000 2.100078 4.749690 6.187786 6.464256 5.260331 4.709147 5.512388 4.188886 5.005306 4.356936 5.636653 2.852790 4.929962 5.116427 2.723594 4.031415 5.058306 1.093879 4.450310 5.369888 6.562940 4.164052 2.387278 6.142385 6.044396 1.805293 0.000000 2.097507 4.817456 6.198376 5.897506 5.571524 4.665329 5.023252 4.208321 5.005793 4.698472 5.251414 2.850567 5.057470 5.164382 2.751087 4.090328 5.121754 1.093593 4.511007 4.540819 6.066404 4.914417 2.330692 6.193684 6.118516 1.804705 1.815134 0.000000 3.624788 1.988915 8.283759 10.856782 10.352894 8.272375 9.101717 6.039452 7.518917 8.618808 9.960486 5.359822 9.668292 5.590259 3.987131 3.253071 4.290916 4.908743 1.096499 8.614511 9.829066 8.423938 6.088871 6.452302 4.305185 4.806829 5.498012 5.562455 0.000000 2.305110 2.097336 7.501707 9.674814 8.837119 7.139409 8.074259 5.174675 6.594900 7.263895 8.751768 4.258573 8.266846 5.070870 2.923893 2.736105 4.020552 3.445843 1.095045 7.715724 8.909169 6.972528 4.821214 6.062469 4.419909 3.381259 3.848693 4.303477 1.815158 0.000000 2.277610 2.097809 7.498583 9.349070 9.070183 7.125186 7.771414 5.170223 6.589690 7.497305 8.545579 4.247376 8.380784 5.072984 2.912287 2.734723 4.025050 3.468015 1.095422 7.185238 8.568129 7.464819 4.806079 6.067798 4.429807 3.407488 4.280200 3.933842 1.815012 1.807358 0.000000 0.6882076 0.2006989 0.1681486 -10.01028 -10.00470 -10.00250 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85938 0.94020 0.90063 1.17569 1.10311 1.17531 0.37508 0.28337 0.35263 1.13229 0.85937 0.94596 0.88901 1.01685 1.19787 1.23505 0.19692 0.35847 0.40034 1.13246 0.85919 0.97577 0.84496 1.30228 1.07188 1.02565 0.38679 0.26965 0.29447 1.13248 0.85914 0.98441 0.82240 1.01554 1.04197 1.33892 0.26442 0.22850 0.39823 1.13247 0.85916 0.98251 0.82073 1.07359 1.17235 1.15339 0.32237 0.35793 0.23104 1.17445 0.81373 0.76703 0.42797 0.80822 0.82152 0.93818 0.07035 0.00492 -0.14323 1.17416 0.81415 0.72279 0.68336 0.90792 0.89686 0.91748 0.19071 0.15668 0.16074 1.17429 0.81382 0.75057 0.44266 0.90395 0.88096 0.85295 -0.09692 -0.12566 0.05175 1.17448 0.81366 0.78774 0.35494 0.93980 0.81790 0.77066 0.06175 0.12237 0.16671 1.17434 0.81397 0.75042 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-121.0021 -116.1214 -112.9778 -15.0095 -11.7874 -3.3902 -4.3017 0.5791 3.7226 -15.0095 -11.7874 -3.3902 -71.7532 -13.6056 16.1107 -34.8979 -40.9391 -7.0418 -8.3829 -5.6771 14.8063 -33.1931 -5758.5134 -1313.4267 -984.2990 -787.4238 -362.1394 -488.2115 -304.8237 -232.2167 -351.9444 -1360.0577 -1207.8929 -363.9331 -149.7471 -27.8444 -162.6698 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 0 248.14679999999987 AuxInfo=1/0/N:19,18,14,17,10,7,12,8,6,13,11,16,15,9,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s6;s4s7;s8;s5s10s11;s8;s1s12;s2s15;s14s16;s1;s2;s7;s7;s10;s12;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915684 0.000000 6.147442 6.426294 0.000000 8.304225 10.144698 5.350505 0.000000 6.816894 8.907992 5.841916 3.025607 0.000000 5.384362 6.686382 2.367822 3.624855 3.569640 0.000000 6.680283 8.062953 2.908712 2.494943 3.704910 1.522397 0.000000 3.777997 4.235028 2.417608 6.200181 5.650695 2.603483 3.928324 0.000000 5.032906 5.714390 1.277941 5.007218 4.984457 1.502738 2.615558 1.482881 0.000000 5.177264 6.820795 3.588798 3.629990 2.466581 1.377584 2.412108 3.212017 2.581838 0.000000 7.185633 8.932841 4.314614 1.247668 2.517225 2.403769 1.530671 4.985375 3.834781 2.425520 0.000000 2.481641 3.774015 3.701538 6.380145 5.386975 3.060716 4.423191 1.424405 2.552406 3.209667 5.181801 0.000000 6.323440 8.220525 4.627980 2.504418 1.257600 2.354252 2.489073 4.631585 3.814706 1.478732 1.565030 4.558623 0.000000 4.246707 3.664085 2.855026 7.469468 6.972339 3.867730 5.099338 1.421872 2.494563 4.522380 6.267811 2.450401 5.960732 0.000000 1.406138 2.529157 4.874967 7.734396 6.508886 4.464821 5.828417 2.469942 3.842237 4.492098 6.548047 1.409078 5.815904 2.842879 0.000000 2.422968 1.386845 5.107222 8.790959 7.682456 5.305940 6.681112 2.855372 4.337459 5.504422 7.575201 2.457302 6.921494 2.459845 1.436713 0.000000 3.720331 2.354714 4.249343 8.644830 7.857590 5.037004 6.345242 2.445401 3.785367 5.490590 7.425567 2.812787 6.955512 1.399335 2.458939 1.420631 0.000000 1.466688 4.381700 6.464640 7.586095 5.986780 5.191098 6.333386 4.296052 5.246525 4.776758 6.573704 2.872174 5.655008 5.136549 2.459205 3.762327 4.917293 0.000000 2.768890 1.478913 7.604668 10.779011 9.240576 7.501943 8.901417 5.272251 6.743166 7.413793 9.591980 4.480923 8.720744 4.957253 3.086151 2.520061 3.742474 4.122091 0.000000 6.727888 8.156015 3.211791 2.858973 4.424772 2.201180 1.106401 4.167360 2.984557 3.190602 2.189224 4.582372 3.266482 5.312345 5.934206 6.801849 6.507509 6.350263 9.001040 0.000000 7.483459 8.564927 2.689328 2.894317 4.418197 2.180890 1.105995 4.335189 2.873346 3.154832 2.199911 5.103582 3.250927 5.297679 6.499861 7.181158 6.639723 7.273592 9.519845 1.765781 0.000000 4.585693 6.204053 4.059542 4.641921 2.856191 2.205018 3.465010 3.115987 2.949478 1.091815 3.476594 2.888046 2.265315 4.322581 3.969115 4.966048 5.089368 4.273589 6.689281 4.203538 4.138282 0.000000 2.732348 4.681185 4.025096 5.632905 4.557238 2.723893 3.964887 2.178413 2.777290 2.639064 4.486596 1.092735 3.800109 3.438516 2.165261 3.446737 3.904774 2.520307 5.174804 4.098692 4.820236 2.441425 0.000000 5.340232 4.531650 2.518244 7.632710 7.425793 4.148296 5.199251 2.170089 2.672724 4.973729 6.478696 3.436228 6.349282 1.093844 3.936525 3.455446 2.177058 6.201809 5.898412 5.439858 5.167549 4.903192 4.334304 0.000000 4.571457 2.499153 4.931305 9.621719 8.881046 6.006136 7.272245 3.447654 4.673643 6.501911 8.408036 3.906081 7.972490 2.180663 3.434585 2.150989 1.093844 5.868732 3.951386 7.431554 7.466895 6.088608 4.998069 2.537616 0.000000 2.048237 4.809575 7.559748 8.462092 6.740851 6.259942 7.360856 5.364929 6.345619 5.773672 7.509010 3.943699 6.545966 6.119844 3.332869 4.471071 5.747632 1.099531 4.218552 7.346278 8.327905 5.234066 3.614193 7.200889 6.619320 0.000000 2.135202 4.884154 6.283432 7.006231 5.094654 4.751110 5.929981 4.225010 5.015833 4.083050 5.991369 2.863037 4.890990 5.201286 2.782958 4.129331 5.152180 1.107079 4.678877 6.114489 6.869947 3.466112 2.332659 6.223978 6.145923 1.803789 0.000000 2.133498 4.880857 6.155393 7.055642 5.849611 4.858577 5.817294 4.201941 4.979798 4.629690 6.107792 2.860279 5.408493 5.162869 2.784826 4.124638 5.124381 1.106887 4.824627 5.668604 6.798488 4.377496 2.314896 6.175091 6.116326 1.803557 1.811750 0.000000 3.862505 2.043318 8.437797 11.838301 10.297015 8.502130 9.907995 6.178489 7.659559 8.445335 10.641168 5.505442 9.775519 5.682573 4.127925 3.344379 4.360555 5.192148 1.100461 10.007829 10.479892 7.703922 6.249032 6.529311 4.306262 5.199174 5.751601 5.888824 0.000000 2.666109 2.136631 7.643257 10.498109 8.700945 7.309361 8.760711 5.274995 6.695779 7.032991 9.311674 4.400414 8.296686 5.113066 3.089264 2.800335 4.033026 3.867142 1.102914 8.973552 9.401289 6.198037 5.000063 6.079960 4.360691 3.941243 4.200599 4.752461 1.810093 0.000000 2.443931 2.136548 7.835479 10.684818 9.224284 7.573300 8.892470 5.481912 6.915224 7.494200 9.544991 4.517699 8.720711 5.353919 3.125025 2.919470 4.249502 3.645660 1.100255 8.881882 9.596649 6.846692 5.059260 6.350181 4.592364 3.581192 4.406425 4.250566 1.813020 1.800740 0.000000 0.7240450 0.1853983 0.1548185 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= 210 210 211 211 211 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 49890 LenC2= 8314 LenP2D= 27171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -915.246976788402 -915.334761393026 -0.087784604624 -915.443204765222 -0.108443372196 -914.157460408327 1.285744356895 -915.414974001972 -1.257513593645 -915.441376002421 -0.026402000448 -915.571226890445 -0.129850888025 -915.577144601699 -0.005917711253 -915.577960000048 -0.000815398349 -915.578136020323 -0.000176020275 -915.578142361982 -0.000006341659 -915.578144357332 -0.000001995350 -915.578203235544 -0.000058878211 -915.578203402744 -0.000000167200 -915.578203356733 0.000000046011 -915.578203464675 -0.000000107942 -915.578203475404 -0.000000010728 -915.578203475682 -0.000000000278 -915.578203475755 -0.000000000073 -915.578203475781 -0.000000000026 -915.578203476 20 9.126454674333e+02 -4.842592344918e+03 1.663132731736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50226915e+00 3.96214123e-01 1.67552861e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002907650 0.004825283 0.003811075 -0.003498508 -0.001521435 -0.001063127 0.036780081 -0.058379351 -0.047386243 0.052583462 0.067509981 -0.012072730 0.036114672 0.026720053 0.081336694 -0.008539800 -0.001849414 -0.020558084 0.004485273 0.000416013 -0.015119645 0.011129185 -0.000459345 0.000808492 -0.033874570 0.051916963 0.044570676 0.012795357 0.008274447 0.023789800 -0.048927362 -0.062300445 0.012064258 0.005327603 0.002433321 0.001949362 -0.034399472 -0.026888996 -0.075129530 -0.004547935 -0.012529658 -0.009807296 -0.012629382 -0.005231337 -0.004842782 0.007842706 -0.007173558 -0.005892516 0.009118421 -0.005807861 -0.004501470 -0.012976378 0.003803998 0.002067896 -0.019391181 -0.001818158 -0.001755848 -0.000335692 0.000751588 0.001133945 -0.001142776 0.000705728 0.002750175 -0.004992585 -0.006551309 0.004049474 0.001525535 0.001689422 0.001538630 0.001523824 0.001319443 0.000922926 -0.002489894 0.000128425 0.000219273 0.005111927 0.005315451 0.004432555 0.006407776 -0.001176858 0.005712079 0.006680750 0.005860769 -0.001612562 -0.005435838 0.003987629 0.003304118 -0.003505205 0.002555563 0.003405597 -0.003647644 0.003473650 0.001874808 0.081336694 0.022355776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -915.604901838211 -915.604987407764 -0.000085569553 -915.604986851638 0.000000556126 -915.604987686261 -0.000000834623 -915.605035364633 -0.000047678372 -915.605034465040 0.000000899593 -915.605035615839 -0.000001150799 -915.605035602416 0.000000013423 -915.605035651805 -0.000000049389 -915.605035655340 -0.000000003535 -915.605035655570 -0.000000000230 -915.605035655615 -0.000000000045 -915.605035655629 -0.000000000015 -915.605035656 13 9.113994595778e+02 -4.790312965402e+03 1.637823223979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 402653184 MDV= 137868102 LenX= 137868102 LenY= 137821865 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820924 -18.816992 -18.791631 -18.784445 -18.772091 -10.014271 -10.009898 -10.008472 -9.999078 -9.995993 -9.975322 -9.970834 -9.960847 -9.947121 -9.939633 -9.938808 -9.936285 -9.927995 -9.927414 -1.002237 -0.989399 -0.984315 -0.968180 -0.964054 -0.812163 -0.803674 -0.727247 -0.712031 -0.679085 -0.671552 -0.663699 -0.640681 -0.588655 -0.571393 -0.547583 -0.520585 -0.497347 -0.484263 -0.475227 -0.471389 -0.452787 -0.441633 -0.441154 -0.426574 -0.422730 -0.420717 -0.405743 -0.399062 -0.392093 -0.388066 -0.382380 -0.377502 -0.373665 -0.372266 -0.363621 -0.352959 -0.341649 -0.338145 -0.320061 -0.312358 -0.296460 -0.287949 -0.271732 -0.260170 -0.239646 -0.227455 -0.207004 -0.204535 -0.156917 -0.110667 -0.076331 -0.053382 -0.013503 0.002225 0.019856 0.035262 0.063193 0.076005 0.081638 0.087333 0.100501 0.104709 0.113707 0.122827 0.134986 0.137474 0.143057 0.145907 0.160112 0.162401 0.164788 0.166283 0.168600 0.181649 0.186006 0.193027 0.199488 0.203584 0.211444 0.223975 0.228117 0.233576 0.240946 0.243498 0.247284 0.259465 0.262580 0.273588 0.279843 0.285441 0.294227 0.311494 0.314481 0.318955 0.329207 0.335731 0.336170 0.348228 0.352537 0.359703 0.364266 0.368905 0.385396 0.387903 0.393222 0.397393 0.411361 0.414560 0.424374 0.429601 0.436396 0.447291 0.458574 0.474948 0.481886 0.486659 0.494865 0.506948 0.518629 0.534518 0.547710 0.564152 0.572992 0.588226 0.603535 0.634793 0.646221 0.655867 0.701300 0.710790 0.713225 0.725409 0.731021 0.745166 0.767195 0.785096 0.789515 0.803276 0.809213 0.824368 0.841092 0.854494 0.866292 0.875293 0.893794 0.907295 0.931109 0.938259 0.946335 0.981034 0.986659 0.998187 1.017078 1.027928 1.039753 1.059077 1.061619 1.079715 1.089187 1.107334 1.113133 1.132926 1.143544 1.190243 1.201770 1.299741 1.316394 1.351752 1.378469 1.451262 1.635058 1.660844 1.681612 1.742382 1.767882 22.233305 22.397340 22.462181 22.490336 22.494422 22.506135 22.540671 22.562954 22.602630 22.627588 22.667535 22.678123 22.703162 22.765158 41.505115 41.522360 41.522930 41.531890 41.541423 29.116493 29.116448 29.116526 29.116901 29.117221 15.955478 15.954686 15.955165 15.956350 15.955810 15.958249 15.954058 15.958319 15.952638 15.953026 15.952705 15.954212 15.953689 15.954408 2.479116 2.616588 2.626889 2.759781 2.590137 1.579129 1.574588 1.716252 1.698068 1.598530 1.639848 1.721106 1.705162 1.684715 1.592654 1.592629 1.455430 1.701035 1.773279 1.472411 1.704621 1.403992 1.190120 1.129956 1.516888 1.230513 1.263312 1.332947 1.572065 1.717811 2.101719 1.398742 1.848466 1.931155 1.559501 1.376959 1.639025 1.574330 1.823507 2.077146 1.810715 1.662884 2.033667 1.606969 2.414146 1.501839 2.397356 2.014089 2.335562 2.039352 1.948623 1.633987 1.590102 1.990301 2.003869 2.006376 1.984465 1.207763 1.540112 1.290640 1.751691 1.385117 1.337070 1.535708 1.362231 1.553214 1.827874 1.293372 1.683388 1.548662 1.256087 1.619445 1.354938 2.136115 1.592690 1.539391 2.106570 1.416329 1.447735 1.796938 1.142992 1.348803 1.563260 1.729627 1.982774 1.792444 1.387238 1.376973 1.765288 1.507428 1.914766 1.619801 1.644246 2.058952 1.392445 1.904041 1.444625 1.649596 1.536893 2.171739 2.244452 2.010221 1.585991 1.750418 2.050706 2.154116 2.090040 1.922332 1.994015 2.093157 2.150691 1.900979 2.319450 1.800409 2.424759 1.756813 1.908733 1.884005 3.131223 2.482992 2.084262 2.157731 2.718195 2.353221 2.763048 2.359035 2.207038 1.969082 2.852844 2.538095 2.384523 2.650387 2.474236 2.556199 2.451998 2.506180 2.677769 2.570664 2.687711 2.645253 2.519466 2.756857 2.658783 2.768887 2.772707 2.725595 2.763288 2.831824 3.005211 2.729499 2.892188 2.837193 2.806589 2.827654 2.581106 2.651885 2.836850 2.593561 2.788752 2.798896 2.833393 2.847551 3.055876 2.940132 2.815891 2.812947 3.048799 2.790611 2.797738 2.863965 2.963010 5.119192 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85939 0.94115 0.90897 1.16919 1.06538 1.19957 0.37656 0.25611 0.38153 1.13230 0.85940 0.94358 0.89643 1.00465 1.26008 1.16928 0.20368 0.42653 0.36341 1.13256 0.85912 0.97729 0.87733 1.29188 1.03661 1.02404 0.41432 0.33058 0.27655 1.13259 0.85906 0.98781 0.85166 1.04289 0.95542 1.35269 0.22365 0.29701 0.42449 1.13259 0.85907 0.98654 0.85416 1.24919 1.00712 1.09139 0.39765 0.33853 0.23154 1.17452 0.81378 0.76471 0.47915 0.86674 0.73687 0.93256 -0.02931 0.13378 -0.15843 1.17417 0.81417 0.72260 0.68249 0.87116 0.93178 0.91279 0.12904 0.23717 0.13579 1.17432 0.81385 0.74915 0.46166 0.89551 0.87603 0.84774 -0.11392 -0.11555 0.05320 1.17456 0.81368 0.78428 0.40378 0.92664 0.76209 0.80116 0.02860 0.15555 0.12423 1.17440 0.81392 0.75307 0.59669 0.89263 0.78697 0.93103 0.19570 0.21682 0.08068 1.17470 0.81382 0.79519 0.39599 0.82419 0.69843 0.91554 0.08016 0.13291 0.11490 1.17429 0.81387 0.74323 0.59478 0.90784 0.89445 0.83754 0.09062 0.18106 0.23096 1.17463 0.81387 0.79206 0.36419 0.86812 0.73665 0.86791 0.10500 0.16338 0.06814 1.17438 0.81401 0.75278 0.56489 0.91831 0.87393 0.81981 0.08223 0.18035 0.19581 1.17439 0.81394 0.76540 0.32482 0.91909 0.80784 0.82176 0.00839 0.01323 0.12902 1.17445 0.81392 0.77442 0.34114 0.76566 0.89841 0.86446 -0.01143 0.06097 0.11878 1.17435 0.81405 0.75018 0.56045 0.93213 0.86794 0.82731 0.06074 0.15974 0.18126 1.17435 0.81429 0.74858 0.69177 0.90348 0.81299 0.91632 0.17895 0.12464 0.17042 1.17438 0.81428 0.75313 0.68152 0.86747 0.93657 0.82029 0.14911 0.17193 0.12451 0.50095 0.23023 0.49660 0.20231 0.50928 0.18528 0.51478 0.21468 0.50952 0.20899 0.50988 0.22680 0.51227 0.23790 0.51107 0.25981 0.51119 0.25897 0.51335 0.25325 0.51208 0.25821 0.51130 0.24179 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 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.290172 -0.259356 -0.220280 -0.127266 -0.147779 0.285646 -0.611163 0.358014 0.025425 -0.441912 0.054181 -0.468641 0.046068 -0.376494 0.222126 0.199202 -0.328135 -0.535787 -0.493195 0.268824 0.301089 0.305443 0.270539 0.281482 0.263328 0.249831 0.229122 0.229838 0.233401 0.229708 0.246912 0.00000 -2.83415363e+00 3.46532001e-01 2.22479826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2037 0.8808 0.5655 7.2793 -123.7131 -107.7054 -119.2931 -12.2809 -16.6473 -4.1744 -6.8092 9.1984 -2.3892 -12.2809 -16.6473 -4.1744 -158.2576 -5.1652 24.1707 -14.7155 -59.2389 0.2790 -20.5071 -5.4744 10.2285 -36.1753 -6656.1885 -963.8767 -1199.6830 -778.2037 -465.5408 -449.6806 -311.8307 -188.1007 -392.8229 -1325.6779 -1345.5709 -340.0601 -181.3488 -48.9455 -153.7330 0 -915.6050357 5.854E-9 1.334E-5 -5.062507,6.838812,-1.7763051,-9.1305721,-12.3768539,-3.1035568 C01 [X(C14H12O5)] -2.8341536 0.346532 0.2224798 @ 0.000024560 -0.000007164 0.000009018 -0.000016878 -0.000008713 -0.000025725 0.000006328 -0.000000081 0.000031772 0.000028888 0.000019970 -0.000003715 0.000007770 0.000009829 0.000043316 -0.000012948 0.000001743 -0.000015489 0.000016174 0.000002110 -0.000018445 0.000010148 -0.000007145 0.000007443 -0.000005332 0.000021711 -0.000035576 0.000002783 -0.000008575 0.000013020 -0.000021729 -0.000009841 0.000008714 -0.000004915 -0.000007953 0.000018185 -0.000015311 -0.000007479 -0.000032590 -0.000008289 -0.000002835 -0.000005980 -0.000005139 0.000004722 0.000002611 0.000029996 -0.000007698 0.000040097 -0.000004463 0.000012124 -0.000018704 -0.000003630 0.000004013 -0.000017939 -0.000006166 0.000010736 0.000011317 0.000001125 0.000010222 0.000009117 -0.000005346 -0.000004903 0.000001293 -0.000004213 -0.000001411 0.000001298 -0.000002198 0.000005303 -0.000007175 0.000002485 0.000003686 -0.000002418 0.000000809 -0.000000088 -0.000007020 -0.000001621 -0.000000242 0.000001370 -0.000003636 -0.000003384 0.000006654 -0.000000673 -0.000003071 0.000000753 -0.000002449 -0.000008275 -0.000007645 0.000002043 -0.000005284 -0.000005800 -0.000008175 -0.000012025 -0.000001756 248.14679999999987 AuxInfo=1/0/N:19,18,14,17,10,7,12,8,6,13,11,16,15,9,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s6;s4s7;s8;s5s10s11;s8;s1s12;s2s15;s14s16;s1;s2;s7;s7;s10;s12;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000270586 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.14679999999987 0 1 AuxInfo=1/0/N:19,18,14,17,10,7,12,8,6,13,11,16,15,9,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s6;s4s7;s8;s5s10s11;s8;s1s12;s2s15;s14s16;s1;s2;s7;s7;s10;s12;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17747.inp" -scrdir="/scratch/" chk=000270586-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 000270586 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000147 0.000038 0.022065 0.009047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.104145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1325.4852544892 214 504 214 68 68 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 31 31 31 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 0 248.14679999999987 AuxInfo=1/0/N:19,18,14,17,10,7,12,8,6,13,11,16,15,9,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s6;s4s7;s8;s5s10s11;s8;s1s12;s2s15;s14s16;s1;s2;s7;s7;s10;s12;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.915685 0.000000 6.147442 6.426293 0.000000 8.304226 10.144698 5.350505 0.000000 6.816894 8.907992 5.841916 3.025608 0.000000 5.384362 6.686382 2.367821 3.624856 3.569640 0.000000 6.680283 8.062952 2.908712 2.494943 3.704910 1.522397 0.000000 3.777998 4.235028 2.417607 6.200181 5.650694 2.603482 3.928323 0.000000 5.032906 5.714390 1.277940 5.007218 4.984457 1.502737 2.615558 1.482881 0.000000 5.177264 6.820795 3.588798 3.629990 2.466581 1.377585 2.412108 3.212017 2.581838 0.000000 7.185633 8.932841 4.314614 1.247668 2.517225 2.403769 1.530671 4.985375 3.834781 2.425520 0.000000 2.481642 3.774016 3.701537 6.380145 5.386974 3.060715 4.423190 1.424405 2.552406 3.209667 5.181801 0.000000 6.323440 8.220526 4.627981 2.504418 1.257600 2.354252 2.489072 4.631585 3.814707 1.478732 1.565029 4.558623 0.000000 4.246707 3.664084 2.855026 7.469468 6.972339 3.867730 5.099338 1.421872 2.494563 4.522380 6.267811 2.450401 5.960732 0.000000 1.406139 2.529156 4.874966 7.734396 6.508886 4.464821 5.828416 2.469942 3.842237 4.492099 6.548047 1.409078 5.815905 2.842878 0.000000 2.422968 1.386846 5.107221 8.790959 7.682455 5.305940 6.681111 2.855373 4.337458 5.504421 7.575201 2.457303 6.921494 2.459845 1.436713 0.000000 3.720331 2.354714 4.249342 8.644830 7.857590 5.037004 6.345242 2.445402 3.785367 5.490590 7.425567 2.812787 6.955513 1.399335 2.458938 1.420631 0.000000 1.466687 4.381701 6.464639 7.586096 5.986780 5.191098 6.333386 4.296053 5.246525 4.776759 6.573704 2.872174 5.655009 5.136549 2.459205 3.762326 4.917293 0.000000 2.768890 1.478913 7.604668 10.779012 9.240575 7.501943 8.901416 5.272251 6.743166 7.413792 9.591979 4.480923 8.720744 4.957252 3.086151 2.520061 3.742474 4.122091 0.000000 6.727888 8.156015 3.211791 2.858973 4.424772 2.201180 1.106401 4.167360 2.984556 3.190602 2.189224 4.582371 3.266482 5.312345 5.934206 6.801848 6.507508 6.350263 9.001039 0.000000 7.483459 8.564928 2.689328 2.894317 4.418197 2.180890 1.105996 4.335189 2.873346 3.154832 2.199911 5.103582 3.250927 5.297680 6.499861 7.181158 6.639723 7.273593 9.519845 1.765781 0.000000 4.585693 6.204053 4.059541 4.641922 2.856192 2.205018 3.465009 3.115986 2.949478 1.091815 3.476594 2.888046 2.265316 4.322580 3.969114 4.966047 5.089367 4.273590 6.689281 4.203538 4.138282 0.000000 2.732348 4.681184 4.025096 5.632906 4.557238 2.723893 3.964887 2.178413 2.777291 2.639064 4.486596 1.092734 3.800110 3.438515 2.165261 3.446736 3.904774 2.520307 5.174803 4.098693 4.820237 2.441425 0.000000 5.340232 4.531650 2.518244 7.632710 7.425793 4.148296 5.199250 2.170089 2.672724 4.973729 6.478696 3.436229 6.349283 1.093845 3.936525 3.455447 2.177058 6.201809 5.898412 5.439858 5.167549 4.903191 4.334304 0.000000 4.571457 2.499152 4.931305 9.621719 8.881046 6.006136 7.272245 3.447655 4.673643 6.501911 8.408036 3.906082 7.972490 2.180663 3.434585 2.150990 1.093844 5.868732 3.951386 7.431554 7.466896 6.088608 4.998069 2.537616 0.000000 2.048236 4.809575 7.559747 8.462092 6.740850 6.259942 7.360856 5.364929 6.345619 5.773672 7.509009 3.943698 6.545966 6.119844 3.332869 4.471070 5.747632 1.099530 4.218552 7.346278 8.327905 5.234066 3.614192 7.200889 6.619320 0.000000 2.135202 4.884154 6.283431 7.006231 5.094653 4.751110 5.929980 4.225010 5.015833 4.083050 5.991368 2.863037 4.890990 5.201285 2.782958 4.129331 5.152180 1.107080 4.678877 6.114488 6.869947 3.466111 2.332658 6.223978 6.145923 1.803790 0.000000 2.133498 4.880857 6.155392 7.055642 5.849611 4.858577 5.817294 4.201942 4.979798 4.629690 6.107792 2.860279 5.408493 5.162869 2.784826 4.124638 5.124381 1.106887 4.824627 5.668604 6.798488 4.377496 2.314896 6.175092 6.116327 1.803557 1.811750 0.000000 3.862505 2.043318 8.437797 11.838302 10.297015 8.502129 9.907994 6.178490 7.659559 8.445335 10.641168 5.505443 9.775520 5.682573 4.127925 3.344379 4.360555 5.192147 1.100461 10.007829 10.479892 7.703922 6.249031 6.529311 4.306262 5.199174 5.751602 5.888824 0.000000 2.666109 2.136631 7.643256 10.498109 8.700945 7.309361 8.760711 5.274996 6.695779 7.032991 9.311673 4.400415 8.296686 5.113066 3.089264 2.800335 4.033026 3.867142 1.102914 8.973551 9.401289 6.198037 5.000063 6.079961 4.360691 3.941243 4.200599 4.752461 1.810093 0.000000 2.443932 2.136549 7.835479 10.684818 9.224284 7.573300 8.892470 5.481913 6.915225 7.494200 9.544991 4.517699 8.720712 5.353919 3.125025 2.919470 4.249502 3.645659 1.100255 8.881882 9.596650 6.846692 5.059260 6.350181 4.592364 3.581192 4.406425 4.250567 1.813020 1.800741 0.000000 C14H12O5 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 0 248.14679999999987 AuxInfo=1/0/N:19,18,14,17,10,7,12,8,6,13,11,16,15,9,5,4,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,17.1/rA:31OOO1O1O1C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;s6;;s3s6s8;s6;s4s7;s8;s5s10s11;s8;s1s12;s2s15;s14s16;s1;s2;s7;s7;s10;s12;s14;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7240451 0.1853983 0.1548185 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= 9591 NPrTT= 49890 LenC2= 8314 LenP2D= 27171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 4.66D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 208 209 209 209 209 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -915.274419810859 -915.317688771569 -0.043268960710 -915.344702201690 -0.027013430122 -913.238241868948 2.106460332743 -915.345059562438 -2.106817693490 -915.207816160396 0.137243402042 -915.581359703745 -0.373543543349 -915.601469462120 -0.020109758376 -915.604126405133 -0.002656943013 -915.604917426163 -0.000791021030 -915.605098402540 -0.000180976377 -915.605116138727 -0.000017736187 -915.605118908000 -0.000002769273 -915.605046024379 0.000072883621 -915.605045283154 0.000000741225 -915.605046244393 -0.000000961239 -915.605046325852 -0.000000081459 -915.605046397464 -0.000000071612 -915.605046401572 -0.000000004108 -915.605046401876 -0.000000000304 -915.605046401899 -0.000000000023 -915.605046401952 -0.000000000054 -915.605046402 22 9.113995083224e+02 -4.790313237779e+03 1.637823428565e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604913. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 1.31D+03 2.44D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 4.69D+02 3.47D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 1.25D+00 8.68D-02. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 1.06D-03 2.49D-03. 76 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 2.01D-07 4.33D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 2.76D-11 8.44D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 7.82D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.32D-14 Solved reduced A of dimension 464 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.408 0.985 186.943 6.064 -7.073 95.493 587.909 -20.683 459.516 12.518 -47.371 172.960 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2010S 2018-03-16T20:54:07.000+01:00 -18.82092 -18.81699 -18.79163 -18.78445 -18.77210 -10.01427 -10.00989 -10.00848 -9.99908 -9.99599 -9.97532 -9.97083 -9.96084 -9.94712 -9.93963 -9.93880 -9.93628 -9.92799 -9.92741 -1.00223 -0.98940 -0.98431 -0.96818 -0.96406 -0.81216 -0.80368 -0.72724 -0.71203 -0.67908 -0.67155 -0.66370 -0.64068 -0.58865 -0.57139 -0.54758 -0.52059 -0.49735 -0.48426 -0.47523 -0.47139 -0.45279 -0.44163 -0.44115 -0.42657 -0.42273 -0.42071 -0.40574 -0.39906 -0.39209 -0.38806 -0.38238 -0.37750 -0.37366 -0.37227 -0.36362 -0.35296 -0.34165 -0.33815 -0.32006 -0.31235 -0.29646 -0.28795 -0.27173 -0.26017 -0.23964 -0.22746 -0.20700 -0.20454 -0.15692 -0.11066 -0.07633 -0.05338 -0.01350 0.00222 0.01986 0.03526 0.06320 0.07601 0.08165 0.08735 0.10050 0.10472 0.11371 0.12283 0.13499 0.13748 0.14306 0.14591 0.16011 0.16239 0.16480 0.16630 0.16861 0.18166 0.18601 0.19303 0.19951 0.20360 0.21146 0.22400 0.22813 0.23358 0.24096 0.24352 0.24729 0.25951 0.26258 0.27362 0.27991 0.28546 0.29425 0.31153 0.31448 0.31897 0.32924 0.33572 0.33617 0.34821 0.35253 0.35971 0.36427 0.36891 0.38537 0.38790 0.39325 0.39743 0.41141 0.41457 0.42440 0.42962 0.43644 0.44729 0.45859 0.47495 0.48189 0.48666 0.49488 0.50696 0.51863 0.53454 0.54772 0.56418 0.57301 0.58823 0.60354 0.63477 0.64624 0.65588 0.70131 0.71080 0.71323 0.72543 0.73100 0.74517 0.76720 0.78510 0.78951 0.80329 0.80923 0.82439 0.84110 0.85449 0.86629 0.87531 0.89379 0.90730 0.93112 0.93828 0.94635 0.98106 0.98666 0.99816 1.01707 1.02794 1.03976 1.05908 1.06162 1.07974 1.08918 1.10735 1.11317 1.13297 1.14359 1.19026 1.20177 1.29976 1.31641 1.35176 1.37848 1.45129 1.63505 1.66084 1.68161 1.74240 1.76788 22.23331 22.39734 22.46219 22.49034 22.49442 22.50614 22.54067 22.56296 22.60263 22.62760 22.66754 22.67813 22.70317 22.76516 41.50512 41.52236 41.52293 41.53189 41.54142 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 O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.290192 -0.259355 -0.220303 -0.127262 -0.147765 0.285949 -0.611223 0.357945 0.025476 -0.442043 0.054171 -0.468805 0.046003 -0.376359 0.222428 0.199020 -0.328197 -0.535813 -0.493204 0.268811 0.301085 0.305486 0.270502 0.281443 0.263365 0.249845 0.229120 0.229823 0.233402 0.229717 0.246928 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 O O O O O C C C C C C C C C C C C C C -0.290192 -0.259355 -0.220303 -0.127262 -0.147765 0.285949 -0.041327 0.357945 0.025476 -0.136557 0.054171 -0.198303 0.046003 -0.094916 0.222428 0.199020 -0.064832 0.172976 0.216843 0.00000 2.73563535e+00 -7.73146482e-01 -3.45483751e-01 2.91408493e+02 9.85018785e-01 1.86943264e+02 6.06406844e+00 -7.07339617e+00 9.54931374e+01 -7.2890 -4.5120 -0.0010 -0.0009 -0.0007 3.8977 23.1532 37.1130 40.2925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0745 37.1114 40.2900 51.1697 91.5778 96.4619 102.6752 138.9790 155.0627 178.9676 198.0955 209.8393 226.1193 259.7689 285.2561 299.0291 316.0449 337.5562 358.9403 382.3359 401.9035 462.7036 478.9351 489.1528 542.0939 565.1007 585.0599 616.2615 642.2215 692.4374 706.7031 707.9080 724.9484 745.7574 765.5421 843.4912 867.9768 874.7745 898.4991 936.6826 944.4394 962.6716 977.8525 995.9026 1055.4539 1098.1928 1107.5686 1109.9809 1113.9825 1116.4046 1151.3171 1155.3641 1174.3153 1185.8851 1228.1951 1249.8485 1267.1457 1282.2115 1334.8046 1371.7351 1410.1892 1413.4760 1437.8606 1447.5251 1458.1199 1461.6058 1467.5677 1471.5315 1499.6275 1507.5491 1566.9202 1573.6532 1605.9153 1622.7726 1676.4890 2964.8525 3005.8092 3006.7949 3055.6812 3056.1527 3117.4981 3130.1032 3136.9076 3159.5786 3170.1634 3179.0260 3189.3832 4.5343 7.0976 3.6538 6.7708 4.0024 3.9101 4.4580 3.5493 4.8328 1.5247 2.1856 2.7911 6.5403 1.5992 3.8846 9.5376 5.4536 6.6654 4.7118 3.9712 3.8778 3.3958 5.8564 6.0381 5.8306 5.1429 4.7825 5.7443 6.2684 2.9342 4.8370 4.4485 4.8804 3.7572 7.9299 1.4571 3.8074 1.7181 1.7446 3.5705 2.1650 7.7726 1.3588 4.6139 5.0557 2.3640 1.2638 1.2579 1.6009 1.3531 1.3091 1.4227 3.0697 2.3053 1.7172 1.9642 2.0952 2.1002 5.6165 4.2583 3.1732 1.0953 1.2208 1.4466 1.0538 1.0637 1.0502 1.0904 2.9883 8.0450 8.1160 7.1350 6.2427 12.0991 12.6436 1.0328 1.0292 1.0617 1.1044 1.0980 1.1040 1.0998 1.1060 1.0880 1.0898 1.0973 1.0970 0.0014 0.0058 0.0035 0.0104 0.0198 0.0214 0.0277 0.0404 0.0685 0.0288 0.0505 0.0724 0.1970 0.0636 0.1862 0.5025 0.3209 0.4475 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