Gaussian 09 GINC-KIMIK2075 CBGUSER 000141687 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 240.16939999999988 0 1 AuxInfo=1/0/N:18,17,19,15,14,16,13,10,8,11,9,5,4,12,7,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s4;s4;s8;s5;s10;s3s5;s7;s9s13;s11;s12s15;s9;s11;s1;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28862.inp" -scrdir="/scratch/" chk=000141687.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000141687 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 16 16 16 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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 R34 R35 R36 1 1 2 3 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 7 19 6 12 32 6 7 8 6 10 12 13 9 20 14 17 11 21 15 18 16 14 22 23 16 24 25 26 27 28 29 30 31 33 34 35 1.3628 1.426 1.2391 1.3629 0.9726 1.493 1.3764 1.3774 1.4564 1.3949 1.3948 1.3949 1.3949 1.0866 1.3948 1.4914 1.3948 1.0855 1.3948 1.4914 1.3948 1.3949 1.0845 1.0869 1.395 1.0867 1.0866 1.0952 1.0953 1.0945 1.0954 1.0953 1.0945 1.0953 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|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 A54 A55 A56 A57 A58 A59 7 12 6 6 7 6 6 10 2 2 4 1 1 4 4 4 9 8 8 14 5 5 11 10 10 15 3 3 5 7 7 14 9 9 13 11 11 16 12 12 15 9 9 9 26 26 27 11 11 11 29 29 30 1 1 1 33 33 34 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 32 7 8 8 10 12 12 4 5 5 4 13 13 9 20 20 14 17 17 11 21 21 15 18 18 5 16 16 14 22 22 13 23 23 16 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 117.0068 109.077 119.5609 117.7992 122.6399 119.1317 120.8732 119.9951 117.4686 120.1839 122.3475 122.2112 119.0982 118.6907 118.6695 120.9496 120.3808 119.998 120.0186 119.9834 120.0068 121.759 118.234 120.0002 120.0272 119.9727 120.9035 119.0949 120.0016 119.9976 124.1948 115.8076 120.0044 120.6225 119.373 119.9937 120.7461 119.2601 120.0025 120.7936 119.2039 111.1348 111.1618 110.06 106.99 108.7055 108.6879 110.8875 111.4261 110.0663 107.0134 108.8515 108.4946 111.6443 107.0586 111.6705 106.7909 112.4738 106.804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 19 19 7 7 7 32 32 7 7 8 8 6 6 8 8 6 6 7 7 10 10 12 12 6 6 12 12 6 6 10 10 1 1 4 4 4 4 20 20 8 8 17 17 8 8 8 14 14 14 5 5 21 21 10 10 18 18 10 10 10 15 15 15 3 3 5 5 7 7 22 22 11 11 24 24 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 7 7 19 19 19 12 12 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 17 17 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 16 16 16 16 14 14 14 14 16 16 16 16 4 13 33 34 35 5 16 2 5 2 5 1 13 1 13 9 20 9 20 2 4 2 4 11 21 11 21 3 16 3 16 14 22 14 22 14 17 14 17 13 23 13 23 26 27 28 26 27 28 15 18 15 18 16 24 16 24 29 30 31 29 30 31 15 25 15 25 9 23 9 23 12 25 12 25 179.9983 0.0206 -63.4751 179.9825 63.4101 179.9932 0.0011 90.0425 -89.9776 -89.9795 90.0004 0.0036 179.9814 -179.9733 0.0045 -179.9818 -0.0797 -0.0045 179.8975 -150.0238 29.9969 30.0095 -149.9699 -179.9798 0.1739 -0.0127 -179.859 -0.008 179.9841 -179.9745 0.0176 179.9723 0.0188 -0.0062 -179.9597 0.0062 179.9937 -179.8964 0.0911 -0.0081 179.8819 -179.9956 -0.1057 30.8148 149.8648 -89.6624 -149.1977 -30.1476 90.3251 0.0052 179.9936 179.8568 -0.1547 -0.0025 179.8843 -179.9909 -0.1042 37.7161 156.8058 -82.7875 -142.2954 -23.2057 97.201 179.9773 0.0158 -0.0149 -179.9765 0.0081 -179.8833 179.9653 0.074 0.0073 179.9695 -179.8811 0.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 210 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 35 35 35 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= 55062 LenC2= 9662 LenP2D= 31327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.74D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00607 0.00876 0.00955 0.01300 0.01451 0.01632 0.01646 0.01740 0.01979 0.02077 0.02142 0.02156 0.02156 0.02157 0.02158 0.02162 0.02167 0.02186 0.02195 0.02224 0.02258 0.02357 0.02423 0.02437 0.04464 0.07171 0.07193 0.07238 0.07244 0.10078 0.10736 0.15185 0.15653 0.15935 0.15988 0.15999 0.15999 0.16000 0.16001 0.16001 0.16007 0.16012 0.16019 0.16041 0.16058 0.16096 0.16390 0.20645 0.22424 0.22682 0.23150 0.23499 0.24135 0.24522 0.24805 0.24955 0.24996 0.25030 0.25362 0.25512 0.30880 0.32578 0.33306 0.33799 0.34037 0.34203 0.34203 0.34208 0.34213 0.34222 0.34277 0.34291 0.34403 0.34940 0.35154 0.35186 0.35207 0.35300 0.35489 0.36152 0.39627 0.40371 0.42531 0.42939 0.43440 0.44984 0.45964 0.46360 0.46553 0.46667 0.47243 0.48282 0.50765 0.51587 0.52556 0.53371 0.54973 0.86281 RFO step: Lambda=-3.10241509D-07. 1 2 3 0.00272059 0.00000341 0.00000000 0.00000195 0.00000020 0.00000020 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 R34 R35 R36 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 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.63818 2.76663 2.38555 2.64487 1.87134 2.85736 2.70364 2.67649 2.85382 2.68277 2.69539 2.67617 2.67768 2.07269 2.67381 2.87098 2.67424 2.07196 2.67855 2.87127 2.67476 2.66931 2.06715 2.07302 2.66480 2.07229 2.07559 2.08784 2.08647 2.09306 2.08705 2.08667 2.09301 2.09407 2.07782 2.09210 2.05935 1.92791 2.13160 2.07968 2.06826 2.08147 2.13822 2.06041 2.11985 2.12262 2.04071 2.03556 2.15853 2.08841 2.14056 2.06069 2.08166 2.05009 2.11289 2.12015 2.14437 2.05727 2.08135 2.05202 2.11492 2.11615 2.06821 2.12072 2.09368 2.09746 2.10529 2.08044 2.12109 2.08501 2.07708 2.11341 2.08815 2.08161 2.10217 2.08953 2.09149 1.94591 1.94483 1.94433 1.88183 1.86988 1.87334 1.94603 1.94536 1.94331 1.88201 1.87050 1.87293 1.94693 1.82892 1.94179 1.91542 1.91435 1.91472 -3.10155 0.08006 -1.10360 3.10819 1.04027 3.13592 0.03100 0.70427 -2.44255 -2.34421 0.79215 0.16019 -3.01972 -3.07393 0.02935 3.02016 -0.09601 -0.03172 3.13530 -2.43555 0.71128 0.61993 -2.51643 3.03419 -0.08601 -0.02512 3.13787 0.14026 -3.03742 -3.08646 0.01905 3.09419 -0.04677 -0.00623 3.13598 0.00988 3.14023 3.12576 -0.02708 0.01458 -3.13250 -3.11572 0.02039 0.68665 2.79019 -1.40134 -2.46663 -0.36309 1.72855 0.01007 3.13702 3.12999 -0.02625 0.01129 -3.13532 -3.11565 0.02093 0.62700 2.73123 -1.46116 -2.52977 -0.42555 1.66524 3.10560 -0.03781 0.00120 3.14098 -0.01636 3.13069 3.12462 -0.01152 -0.01690 3.12651 3.12968 -0.01010 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00005 0.00015 0.00002 -0.00001 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00009 0.00003 0.00007 -0.00002 -0.00005 0.00017 -0.00015 -0.00003 0.00000 -0.00008 0.00009 0.00000 0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00007 0.00003 0.00003 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00005 0.00006 0.00002 0.00002 0.00004 0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00010 -0.00008 0.00004 -0.00004 0.00000 0.00007 0.00000 0.00000 0.00005 0.00005 0.00003 0.00004 0.00001 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00005 0.00000 0.00005 0.00003 0.00000 -0.00002 -0.00007 0.00004 0.00003 0.00013 -0.00008 -0.00005 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00000 -0.00002 0.00002 0.00008 -0.00006 -0.00003 0.00002 0.00005 -0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00012 -0.00001 -0.00006 -0.00005 -0.00002 0.00039 0.00062 -0.00067 -0.00083 -0.00064 -0.00080 0.00002 -0.00008 -0.00001 -0.00012 -0.00005 0.00002 -0.00001 0.00005 0.00052 0.00069 0.00064 0.00081 0.00008 0.00033 -0.00003 0.00021 -0.00001 -0.00024 0.00010 -0.00012 0.00003 0.00011 0.00014 0.00022 0.00013 0.00012 0.00006 0.00005 -0.00011 -0.00015 -0.00010 -0.00015 0.00039 0.00035 0.00037 0.00038 0.00034 0.00036 0.00015 0.00016 -0.00010 -0.00009 -0.00011 -0.00012 -0.00012 -0.00013 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 -0.00007 -0.00007 0.00016 0.00016 -0.00002 0.00002 -0.00010 -0.00006 -0.00005 -0.00004 -0.00003 -0.00003 0.00019 0.00017 -0.00016 0.00002 -0.00006 0.00018 0.00010 -0.00007 0.00004 -0.00002 -0.00018 0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00005 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00024 0.00011 -0.00011 -0.00001 0.00016 -0.00022 0.00005 0.00016 -0.00003 -0.00013 -0.00007 0.00011 -0.00003 0.00005 -0.00006 0.00002 -0.00003 -0.00002 0.00006 -0.00007 0.00002 0.00005 0.00001 -0.00004 0.00003 -0.00029 0.00020 0.00007 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00008 0.00002 0.00005 -0.00008 -0.00003 0.00007 0.00002 -0.00003 0.00006 -0.00003 0.00000 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00016 -0.00002 0.00009 -0.00001 0.00010 -0.00025 -0.00044 0.00006 0.00005 0.00004 0.00381 0.00463 0.00020 0.00061 0.00029 0.00069 -0.00020 -0.00001 -0.00029 -0.00010 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0.00001 -0.00006 0.00005 -0.00022 0.00014 0.00005 0.00002 0.00005 -0.00007 0.00004 0.00000 -0.00004 -0.00001 0.00004 -0.00003 -0.00003 0.00001 0.00002 -0.00008 -0.00005 0.00009 0.00000 -0.00002 0.00007 -0.00005 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00015 0.00001 0.00007 0.00000 0.00006 -0.00037 -0.00045 0.00000 0.00000 0.00001 0.00419 0.00525 -0.00047 -0.00023 -0.00035 -0.00011 -0.00018 -0.00009 -0.00030 -0.00022 0.00000 -0.00017 0.00011 -0.00006 0.00287 0.00263 0.00269 0.00245 -0.00051 -0.00029 -0.00034 -0.00012 0.00118 0.00015 0.00102 -0.00002 0.00024 0.00048 0.00015 0.00039 0.00007 0.00032 0.00024 0.00049 -0.00014 -0.00012 -0.00040 -0.00037 0.00323 0.00313 0.00325 0.00349 0.00339 0.00351 0.00036 0.00032 0.00014 0.00010 -0.00003 -0.00026 0.00001 -0.00022 -0.00028 -0.00026 -0.00025 -0.00032 -0.00030 -0.00029 -0.00074 -0.00050 0.00034 0.00057 0.00004 0.00001 -0.00021 -0.00023 -0.00032 -0.00055 -0.00008 -0.00032 2.63827 2.76672 2.38542 2.64485 1.87128 2.85760 2.70375 2.67643 2.85391 2.68280 2.69524 2.67623 2.67773 2.07270 2.67381 2.87100 2.67425 2.07197 2.67860 2.87130 2.67479 2.66934 2.06714 2.07303 2.66477 2.07229 2.07560 2.08787 2.08645 2.09305 2.08706 2.08666 2.09302 2.09407 2.07782 2.09211 2.05935 1.92819 2.13166 2.07957 2.06830 2.08165 2.13800 2.06043 2.11995 2.12263 2.04060 2.03562 2.15855 2.08833 2.14060 2.06062 2.08169 2.05003 2.11288 2.12023 2.14432 2.05732 2.08134 2.05203 2.11486 2.11620 2.06799 2.12085 2.09373 2.09748 2.10534 2.08037 2.12113 2.08500 2.07704 2.11340 2.08819 2.08158 2.10213 2.08954 2.09151 1.94583 1.94477 1.94442 1.88183 1.86986 1.87341 1.94598 1.94537 1.94332 1.88205 1.87050 1.87292 1.94693 1.82877 1.94180 1.91549 1.91435 1.91478 -3.10192 0.07961 -1.10360 3.10819 1.04028 3.14011 0.03625 0.70381 -2.44278 -2.34456 0.79204 0.16002 -3.01981 -3.07423 0.02913 3.02016 -0.09618 -0.03161 3.13524 -2.43268 0.71391 0.62262 -2.51397 3.03368 -0.08630 -0.02546 3.13775 0.14144 -3.03727 -3.08544 0.01903 3.09443 -0.04629 -0.00609 3.13638 0.00995 3.14055 3.12600 -0.02658 0.01444 -3.13262 -3.11612 0.02001 0.68988 2.79332 -1.39810 -2.46315 -0.35970 1.73206 0.01043 3.13734 3.13013 -0.02615 0.01126 -3.13558 -3.11564 0.02071 0.62672 2.73097 -1.46142 -2.53009 -0.42585 1.66495 3.10486 -0.03831 0.00154 3.14155 -0.01632 3.13071 3.12441 -0.01174 -0.01722 3.12595 3.12960 -0.01041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000030 0.009953 0.002721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.302964e-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 R33 R34 R35 R36 1 1 2 3 3 4 4 4 5 5 5 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 7 19 6 12 32 6 7 8 6 10 12 13 9 20 14 17 11 21 15 18 16 14 22 23 16 24 25 26 27 28 29 30 31 33 34 35 1.3961 1.464 1.2624 1.3996 0.9903 1.512 1.4307 1.4163 1.5102 1.4197 1.4263 1.4162 1.417 1.0968 1.4149 1.5193 1.4151 1.0964 1.4174 1.5194 1.4154 1.4125 1.0939 1.097 1.4102 1.0966 1.0984 1.1048 1.1041 1.1076 1.1044 1.1042 1.1076 1.1081 1.0995 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A54 A55 A56 A57 A58 A59 7 12 6 6 7 6 6 10 2 2 4 1 1 4 4 4 9 8 8 14 5 5 11 10 10 15 3 3 5 7 7 14 9 9 13 11 11 16 12 12 15 9 9 9 26 26 27 11 11 11 29 29 30 1 1 1 33 33 34 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 32 7 8 8 10 12 12 4 5 5 4 13 13 9 20 20 14 17 17 11 21 21 15 18 18 5 16 16 14 22 22 13 23 23 16 24 24 15 25 25 26 27 28 27 28 28 29 30 31 30 31 31 33 34 35 34 35 35 117.9922 110.4612 122.1315 119.1566 118.5028 119.2592 122.5111 118.0526 121.4584 121.6171 116.9238 116.6291 123.6747 119.657 122.6448 118.069 119.2704 117.4613 121.0597 121.4758 122.8633 117.8728 119.2527 117.5719 121.1763 121.2463 118.4995 121.5081 119.9591 120.1755 120.6242 119.2003 121.5293 119.4621 119.0078 121.0897 119.6423 119.2673 120.4452 119.7211 119.8337 111.4927 111.4303 111.4017 107.821 107.1365 107.3344 111.4996 111.4611 111.3432 107.8312 107.1717 107.3108 111.5506 104.7894 111.2564 109.7455 109.6841 109.7055 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 19 19 7 7 7 32 32 7 7 8 8 6 6 8 8 6 6 7 7 10 10 12 12 6 6 12 12 6 6 10 10 1 1 4 4 4 4 20 20 8 8 17 17 8 8 8 14 14 14 5 5 21 21 10 10 18 18 10 10 10 15 15 15 3 3 5 5 7 7 22 22 11 11 24 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 7 7 19 19 19 12 12 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 17 17 17 17 17 17 11 11 11 11 15 15 15 15 18 18 18 18 18 18 16 16 16 16 14 14 14 14 16 16 16 4 13 33 34 35 5 16 2 5 2 5 1 13 1 13 9 20 9 20 2 4 2 4 11 21 11 21 3 16 3 16 14 22 14 22 14 17 14 17 13 23 13 23 26 27 28 26 27 28 15 18 15 18 16 24 16 24 29 30 31 29 30 31 15 25 15 25 9 23 9 23 12 25 12 -177.7057 4.5871 -63.2319 178.086 59.6029 179.6749 1.7761 40.3519 -139.9478 -134.3132 45.3871 9.1784 -173.0173 -176.123 1.6814 173.0425 -5.5008 -1.8172 179.6395 -139.5466 40.7536 35.5191 -144.1807 173.8463 -4.9279 -1.4393 179.7865 8.0366 -174.0311 -176.8411 1.0912 177.2842 -2.68 -0.3572 179.6786 0.5662 179.9221 179.0927 -1.5514 0.8353 -179.4789 -178.5178 1.168 39.3423 159.8663 -80.2911 -141.3278 -20.8038 99.0388 0.5772 179.7381 179.3353 -1.5039 0.6467 -179.6403 -178.5136 1.1995 35.9247 156.4877 -83.7185 -144.9454 -24.3824 95.4114 177.9375 -2.1665 0.0689 179.9649 -0.9374 179.3755 179.0273 -0.6598 -0.9686 179.1356 179.3173 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,19,15,14,16,13,10,8,11,9,5,4,12,7,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s4;s4;s8;s5;s10;s3s5;s7;s9s13;s11;s12s15;s9;s11;s1;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.371818 0.000000 5.456881 2.659716 0.000000 2.398253 2.339044 4.241596 0.000000 3.547221 2.339003 2.399047 2.583986 0.000000 2.843183 1.239085 2.843215 1.493028 1.456370 0.000000 1.362820 3.189290 5.317772 1.376429 3.414146 2.480201 0.000000 3.667171 3.165420 4.710204 1.377397 3.390214 2.458566 2.415967 0.000000 4.152440 4.423669 6.104211 2.384615 4.649737 3.741443 2.789733 1.394870 0.000000 3.459640 3.535795 3.667191 3.003939 1.394926 2.458618 3.438894 3.827029 4.829524 0.000000 4.701313 4.715186 4.152494 4.377013 2.416031 3.741432 4.788199 5.073878 6.038158 1.394769 0.000000 4.830238 2.858697 1.362857 3.803331 1.394797 2.480160 4.752745 4.408955 5.748968 2.415912 2.789751 0.000000 2.377360 4.440775 6.584377 2.384045 4.667209 3.755688 1.394870 2.789716 2.415967 4.528145 5.800165 6.016668 0.000000 3.652994 4.941527 6.916964 2.753044 5.173376 4.245957 2.415943 2.415903 1.394802 5.123700 6.356643 6.436633 1.394855 0.000000 5.731577 4.993457 3.653140 5.191091 2.789800 4.246058 5.818910 5.804384 6.920372 2.415873 1.394839 2.416083 6.932557 7.421240 0.000000 5.784844 4.231178 2.377300 4.959850 2.415891 3.755597 5.804284 5.526069 6.796066 2.789597 2.416000 1.394810 7.024154 7.455587 1.395007 0.000000 5.643822 5.566035 6.960846 3.754929 5.773564 4.957885 4.281132 2.500282 1.491399 5.988119 7.076740 6.710614 3.781653 2.499781 7.860069 7.697803 0.000000 5.276042 6.011539 5.643906 5.296831 3.782108 4.957984 5.431249 5.958520 6.683680 2.500330 1.491429 4.281180 6.218201 6.800825 2.499704 3.781680 7.692094 0.000000 1.426035 4.736750 6.848847 3.668745 4.897451 4.268473 2.378206 4.792311 4.954017 4.591733 5.690332 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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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13219 0.85948 0.93693 0.88351 1.21811 1.03138 1.22818 0.38595 0.17123 0.38829 1.13252 0.85912 0.97869 0.86483 1.36884 0.96578 1.03957 0.42221 0.30079 0.22323 1.13227 0.85942 0.95185 0.88241 1.13993 1.10478 1.23198 0.31334 0.31954 0.43581 1.17418 0.81376 0.75274 0.37184 0.90257 0.90873 0.86401 -0.03421 -0.09310 0.09473 1.17422 0.81380 0.75490 0.37196 0.90578 0.89499 0.86869 -0.08560 -0.04649 0.08277 1.17449 0.81361 0.78708 0.40690 0.94672 0.73266 0.83773 0.09277 0.18560 0.07516 1.17430 0.81381 0.77131 0.28659 0.91030 0.86808 0.81945 0.03030 -0.01485 0.12891 1.17431 0.81387 0.74914 0.55579 0.90063 0.91655 0.83308 0.16167 0.24642 0.19200 1.17433 0.81399 0.75634 0.35030 0.89172 0.89380 0.82715 -0.16143 -0.12027 0.08880 1.17433 0.81380 0.75246 0.57367 0.93918 0.88325 0.81340 0.15091 0.21080 0.16985 1.17432 0.81399 0.75491 0.34883 0.91715 0.87009 0.82980 -0.25300 -0.02782 0.08881 1.17435 0.81379 0.77406 0.30900 0.96555 0.80020 0.80550 0.01162 0.06717 0.11742 1.17426 0.81401 0.74601 0.52053 0.89181 0.92207 0.84975 0.11102 0.16765 0.18847 1.17435 0.81397 0.74925 0.55823 0.90533 0.89747 0.83228 0.20764 0.10030 0.21204 1.17438 0.81399 0.75470 0.53705 0.93250 0.86974 0.82327 0.16205 0.15002 0.19928 1.17427 0.81406 0.74464 0.52939 0.90840 0.89553 0.85742 0.09885 0.19419 0.21266 1.17415 0.81429 0.72528 0.71588 0.92582 0.91294 0.91731 0.22756 0.20545 0.20501 1.17415 0.81429 0.72487 0.71837 0.93884 0.89933 0.91853 0.25080 0.18049 0.20589 1.17427 0.81429 0.74852 0.68118 0.91849 0.77878 0.97066 0.18035 0.10139 0.19864 0.51866 0.21941 0.51878 0.22297 0.52081 0.23072 0.52109 0.24252 0.52039 0.23826 0.51876 0.25974 0.51438 0.25869 0.51455 0.26239 0.51293 0.25394 0.51396 0.25931 0.51486 0.26324 0.51270 0.25079 0.49490 0.15116 0.51711 0.26598 0.51634 0.23059 0.51607 0.25634 0.9628 -2.4970 3.5594 4.4532 -85.4227 -97.9834 -117.9167 11.1356 -0.0380 6.2770 15.0183 2.4575 -17.4758 11.1356 -0.0380 6.2770 64.1489 -2.8114 -1.4358 2.3986 22.2090 -1.3448 -0.1036 -14.0177 -11.5895 -29.0524 -3912.4704 -1504.9376 -1131.9492 216.7129 -50.1682 125.1447 31.2325 10.4448 22.8542 -859.0758 -891.6355 -445.6066 -41.5876 4.3674 14.1240 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 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,19,15,14,16,13,10,8,11,9,5,4,12,7,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s4;s4;s8;s5;s10;s3s5;s7;s9s13;s11;s12s15;s9;s11;s1;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867325 0.000000 5.608708 2.859759 0.000000 2.405494 2.423261 4.241040 0.000000 4.151906 2.423442 2.428668 2.575819 0.000000 2.867969 1.262379 2.911442 1.512047 1.510176 0.000000 1.396066 3.038813 5.430692 1.430705 3.810652 2.575724 0.000000 3.697536 3.568621 4.648511 1.416339 3.054833 2.525678 2.446815 0.000000 4.258043 4.788404 6.023776 2.485757 4.448438 3.847846 2.864411 1.416968 0.000000 4.531925 3.595680 3.713159 3.027612 1.419661 2.528204 4.114913 3.279269 4.482308 0.000000 5.892692 4.816050 4.258178 4.422519 2.489662 3.850004 5.511996 4.488766 5.609056 1.415146 0.000000 5.348063 3.022043 1.399604 3.829389 1.426341 2.574976 5.093957 4.169020 5.571879 2.440174 2.859376 0.000000 2.479314 4.386118 6.638853 2.461201 4.985435 3.860078 1.416166 2.807583 2.467299 5.113784 6.450255 6.286458 0.000000 3.753225 5.087553 6.875057 2.834196 5.230519 4.340535 2.451892 2.420519 1.414921 5.257880 6.486431 6.473478 1.412537 0.000000 6.757067 5.108248 3.740186 5.226816 2.842324 4.347870 6.438546 5.292575 6.521546 2.422521 1.417425 2.452489 7.477508 7.506368 0.000000 6.535951 4.383530 2.456209 4.993770 2.460538 3.860595 6.270552 5.162301 6.505275 2.801042 2.462089 1.415422 7.411208 7.501707 1.410150 0.000000 5.776479 6.070550 6.820199 3.874322 5.399123 5.075945 4.383540 2.556808 1.519257 5.317554 6.203735 6.349614 3.864127 2.560264 7.039524 7.100713 0.000000 6.679100 6.108797 5.777107 5.359795 3.878841 5.078980 6.269892 5.303692 6.175562 2.556841 1.519411 4.378663 7.016728 6.973148 2.559684 3.858613 6.626173 0.000000 1.464040 4.189771 7.005986 3.746172 5.605477 4.326072 2.451739 4.898240 5.152234 5.896336 7.221753 6.794436 2.872420 4.284711 8.147120 7.970077 6.641709 7.872509 0.000000 4.563543 3.790279 4.122428 2.161241 2.736518 2.694480 3.433681 1.096822 2.174989 2.998949 4.003909 3.595413 3.904320 3.418140 4.620541 4.450486 2.758851 4.917944 5.861345 0.000000 4.002247 3.825597 4.585674 2.683604 2.161719 2.694738 3.515057 2.960967 3.953638 1.096436 2.172843 3.426339 4.367838 4.544885 3.419642 3.897404 4.886595 2.759096 5.258153 3.002359 0.000000 2.756751 5.120352 7.568837 3.458604 5.939890 4.754902 2.186408 3.901259 3.447383 6.040290 7.368481 7.250077 1.093888 2.167834 8.435203 8.387815 4.727174 7.857335 2.550442 4.998051 5.234586 0.000000 4.641813 6.155841 7.932524 3.931067 6.303838 5.436548 3.438643 3.419938 2.175373 6.260845 7.432071 7.537593 2.168292 1.096993 8.487187 8.533289 2.768858 7.798538 4.923769 4.332391 5.500820 2.478198 0.000000 7.807890 6.178413 4.621489 6.298070 3.938820 5.443758 7.498106 6.294399 7.466612 3.422035 2.179257 3.439877 8.503837 8.484271 1.096606 2.168657 7.868306 2.769721 9.176587 5.575920 4.334241 9.456169 9.432873 0.000000 7.467376 5.100846 2.702349 5.951787 3.454761 4.749377 7.239927 6.095543 7.436064 3.899362 3.452822 2.179751 8.397334 8.472287 2.176226 1.098356 7.958204 4.734597 8.897251 5.320494 4.995741 9.378423 9.500953 2.492700 0.000000 6.266462 6.068820 6.412408 4.148353 5.329588 5.119221 4.900616 2.765809 2.181463 5.416118 6.222360 6.064659 4.593805 3.397168 6.856819 6.782925 1.104838 6.791867 7.253101 2.595293 5.203633 5.522845 3.706093 7.659096 7.534590 0.000000 6.287385 6.853247 7.776209 4.648297 6.414703 5.948198 4.902237 3.451740 2.180129 6.362005 7.280858 7.384491 4.100338 2.697604 8.140348 8.183566 1.104110 7.652138 6.962933 3.790949 5.862330 4.778296 2.470298 8.970158 9.032471 1.785046 0.000000 6.242368 6.585977 7.184138 4.331452 5.552804 5.472207 4.887953 3.026691 2.182426 5.194994 5.894488 6.519593 4.410566 3.161958 6.811646 7.084034 1.107599 6.084153 7.126020 3.085040 4.712720 5.251389 3.321041 7.543844 7.968367 1.780050 1.781730 0.000000 6.235920 6.113843 6.271701 5.244263 4.142336 5.107897 5.929230 5.339141 6.112534 2.750495 2.181366 4.895325 6.624790 6.705871 3.411106 4.598334 6.702190 1.104420 7.299966 5.177232 2.566235 7.359253 7.497037 3.729795 5.543750 7.035624 7.664810 6.157554 0.000000 7.599665 6.879511 6.280342 6.369952 4.647155 5.941715 7.286930 6.359175 7.266167 3.443580 2.180732 4.898192 8.085883 8.074568 2.706383 4.102918 7.680097 1.104218 8.782182 5.915437 3.777936 8.910391 8.902001 2.490522 4.799530 7.794433 8.712573 7.112318 1.784911 0.000000 7.112480 6.635039 6.245757 5.557717 4.351759 5.499336 6.502354 5.219729 5.915216 3.050641 2.181809 4.882453 7.069076 6.808264 3.135636 4.386418 6.125005 1.107573 8.298664 4.764461 3.127592 7.940680 7.540081 3.278566 5.231389 6.278197 7.126531 5.453459 1.780096 1.781526 0.000000 6.575464 3.792648 0.990269 5.217754 3.262698 3.894364 6.420819 5.544830 6.904663 4.415476 4.706362 1.977000 7.621206 7.815550 3.903662 2.501321 7.596952 6.205235 7.960118 4.920622 5.374793 8.556724 8.861297 4.608225 2.318121 7.103225 8.563328 7.928111 6.805951 6.569248 6.677703 0.000000 2.136170 4.995989 7.716722 4.139035 6.045505 4.908499 2.796391 5.136111 5.202530 6.086726 7.349706 7.336304 2.861131 4.205658 8.414544 8.414845 6.627209 7.794511 1.108133 6.142370 5.290453 2.333503 4.704647 9.402303 9.402290 7.373818 6.893083 6.987243 7.109215 8.714319 8.165356 8.682359 0.000000 2.043092 4.349110 7.168229 4.447415 5.930688 4.706958 3.321035 5.722106 6.132168 6.274806 7.538814 7.011900 3.942770 5.350378 8.381994 8.160724 7.639832 8.221790 1.099534 6.606396 5.730338 3.644580 6.020060 9.386705 9.036397 8.201234 8.014088 8.105312 7.626609 9.046938 8.770061 8.074576 1.805605 0.000000 2.131736 4.564447 7.381595 4.094492 6.189598 4.789653 2.765999 5.114757 5.200535 6.614300 7.989158 7.326937 2.867361 4.214237 8.866899 8.585707 6.637764 8.707650 1.107091 6.113808 6.011312 2.369509 4.725237 9.925950 9.477877 7.219293 6.820039 7.257125 8.197187 9.656243 9.061185 8.334689 1.811095 1.804308 0.000000 0.5026080 0.2443381 0.2121573 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 55062 LenC2= 9582 LenP2D= 30934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.469859966669 -843.594042812830 -0.124182846161 -843.694387967552 -0.100345154722 -841.854201280391 1.840186687160 -843.608439898540 -1.754238618148 -843.810307806722 -0.201867908182 -843.829816443562 -0.019508636840 -843.833306198106 -0.003489754544 -843.833566564218 -0.000260366112 -843.833579742639 -0.000013178421 -843.833570416320 0.000009326319 -843.833568877173 0.000001539147 -843.833571189819 -0.000002312646 -843.833571152309 0.000000037510 -843.833571225927 -0.000000073618 -843.833571233784 -0.000000007858 -843.833571234031 -0.000000000247 -843.833571233994 0.000000000037 -843.833571234004 -0.000000000010 -843.833571234 19 8.411966986968e+02 -4.743008795168e+03 1.671029060203e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.78789239e-01 -9.82378238e-01 1.40037505e+00 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 8 8 8 6 6 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 1 1 1 1 0.034145292 0.000038576 -0.018268798 -0.003966974 0.021593879 -0.038466072 -0.015654125 0.016407420 -0.014722970 0.041963098 0.002247692 -0.005573947 -0.018013612 -0.003925874 0.007454340 -0.005746387 -0.004828586 -0.004111270 -0.034772053 -0.017034077 0.009352228 -0.008317645 0.003419848 0.007755641 -0.011207666 0.013059733 0.008660040 0.006832951 -0.002259471 0.007829123 0.000074675 -0.013963896 0.005712060 0.015338344 -0.002144804 0.001468885 -0.020544876 -0.002096544 0.010837693 -0.000498910 -0.003180520 -0.000874203 0.007717202 0.006611330 -0.002194485 0.010219475 -0.003885015 0.006888595 -0.004886498 0.006833261 0.002461095 0.001897023 -0.008087423 0.002501930 0.004257567 -0.016875565 -0.011899262 0.003462579 0.004404751 0.000257837 -0.007061948 -0.000332714 -0.001784521 0.000994360 -0.005828028 -0.004020299 -0.005507248 0.000279441 0.002976082 0.004619623 -0.002896630 0.003194373 0.005876674 0.005501065 -0.002214150 0.002215747 0.006011534 0.001094017 -0.005889332 -0.000471485 0.002569538 0.000057487 0.002101408 0.008924838 -0.004618611 -0.004874368 0.000730313 0.005117117 -0.001946008 0.002749736 -0.002398846 -0.002201431 0.008358389 0.013464412 0.010042517 -0.002282724 -0.006073910 -0.002819968 0.007047668 0.005845138 0.000444174 -0.003441661 -0.008940122 0.000655778 0.001029939 0.041963098 0.010552290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -843.860783913908 -843.860910209370 -0.000126295462 -843.860909110396 0.000001098974 -843.860941030117 -0.000031919721 -843.860940119960 0.000000910156 -843.860941541677 -0.000001421717 -843.860941605925 -0.000000064248 -843.860941678548 -0.000000072624 -843.860941678913 -0.000000000365 -843.860941679096 -0.000000000183 -843.860941679109 -0.000000000013 -843.860941679 11 8.396951779940e+02 -4.677793728012e+03 1.639446614653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 402653184 MDV= 96116168 LenX= 96116168 LenY= 96066443 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.790604 -18.787764 -18.733866 -9.975871 -9.972973 -9.966490 -9.947230 -9.914741 -9.913960 -9.912826 -9.912367 -9.911604 -9.911233 -9.908479 -9.908085 -9.906424 -9.905621 -9.893575 -9.891682 -0.972084 -0.967335 -0.928592 -0.783880 -0.778288 -0.709649 -0.700957 -0.693961 -0.678827 -0.649762 -0.620787 -0.603291 -0.585270 -0.566395 -0.549883 -0.524832 -0.497043 -0.483470 -0.467576 -0.434792 -0.431491 -0.430462 -0.410004 -0.402123 -0.396286 -0.390992 -0.386629 -0.376209 -0.374214 -0.370913 -0.356614 -0.350291 -0.348772 -0.342417 -0.332206 -0.330964 -0.316995 -0.314377 -0.311522 -0.301001 -0.298735 -0.281450 -0.276513 -0.267773 -0.234172 -0.222463 -0.193806 -0.187515 -0.180080 -0.081527 -0.047365 -0.029712 -0.024449 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79060 -18.78776 -18.73387 -9.97587 -9.97297 -9.96649 -9.94723 -9.91474 -9.91396 -9.91283 -9.91237 -9.91160 -9.91123 -9.90848 -9.90808 -9.90642 -9.90562 -9.89357 -9.89168 -0.97208 -0.96734 -0.92859 -0.78388 -0.77829 -0.70965 -0.70096 -0.69396 -0.67883 -0.64976 -0.62079 -0.60329 -0.58527 -0.56640 -0.54988 -0.52483 -0.49704 -0.48347 -0.46758 -0.43479 -0.43149 -0.43046 -0.41000 -0.40212 -0.39629 -0.39099 -0.38663 -0.37621 -0.37421 -0.37091 -0.35661 -0.35029 -0.34877 -0.34242 -0.33221 -0.33096 -0.31700 -0.31438 -0.31152 -0.30100 -0.29874 -0.28145 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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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85934 0.94703 0.90022 1.16114 1.12207 1.14678 0.34576 0.29756 0.32203 1.13257 0.85909 0.98039 0.87594 1.34687 0.95025 1.05684 0.42369 0.33692 0.20426 1.13232 0.85940 0.95225 0.89793 1.15213 1.14084 1.15729 0.35129 0.36313 0.38647 1.17431 0.81382 0.74705 0.46411 0.88782 0.85591 0.87252 -0.04015 0.01944 0.01250 1.17431 0.81385 0.74778 0.45548 0.88275 0.85244 0.88177 -0.03548 0.03776 -0.01647 1.17458 0.81374 0.78367 0.39542 0.91239 0.69735 0.86629 0.08311 0.19963 0.04421 1.17445 0.81381 0.77154 0.37007 0.93395 0.81411 0.78087 0.03410 0.06052 0.07864 1.17439 0.81386 0.75070 0.58318 0.91990 0.84559 0.84482 0.13913 0.23670 0.16872 1.17438 0.81405 0.75359 0.38527 0.89972 0.83716 0.84789 -0.21483 0.02515 0.02224 1.17439 0.81386 0.75131 0.58499 0.91578 0.83706 0.85559 0.16171 0.23648 0.14631 1.17438 0.81405 0.75352 0.38533 0.89313 0.83188 0.85927 -0.19358 0.03701 -0.00893 1.17445 0.81385 0.77105 0.37146 0.93537 0.80903 0.78097 0.04701 0.09779 0.07568 1.17431 0.81408 0.74530 0.53224 0.90102 0.87025 0.86896 0.11181 0.19878 0.14882 1.17441 0.81400 0.75196 0.57169 0.92063 0.83227 0.85111 0.16381 0.15473 0.18121 1.17442 0.81403 0.75419 0.55416 0.91174 0.82527 0.86580 0.15784 0.15621 0.17114 1.17432 0.81411 0.74381 0.53806 0.89245 0.86514 0.87896 0.11684 0.22351 0.14716 1.17419 0.81432 0.72301 0.73182 0.93015 0.90604 0.89420 0.24862 0.20852 0.18693 1.17419 0.81433 0.72306 0.73210 0.93293 0.90662 0.89120 0.25073 0.20942 0.18249 1.17435 0.81431 0.74870 0.68724 0.84890 0.86146 0.92531 0.14563 0.14629 0.18551 0.51465 0.22570 0.51432 0.22356 0.51573 0.24442 0.51635 0.25409 0.51598 0.25120 0.51326 0.26994 0.50963 0.26101 0.51089 0.26654 0.50775 0.26027 0.50984 0.26020 0.51063 0.26692 0.50760 0.25898 0.48546 0.16038 0.51192 0.27360 0.51258 0.23627 0.51134 0.26583 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 34 35 O O O C C 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 H H H H -0.234274 -0.166829 -0.393049 0.192665 0.205798 0.029610 0.167945 -0.477007 0.455368 -0.477483 0.453947 0.123330 -0.365573 -0.415822 -0.384818 -0.394344 -0.817824 -0.817092 -0.537690 0.259643 0.262119 0.239852 0.229570 0.232813 0.216799 0.229355 0.222566 0.231975 0.229957 0.222452 0.233424 0.354155 0.214481 0.251151 0.222830 0.00000 -8.18715768e-02 -2.10118309e-01 1.47408632e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2081 -0.5341 3.7468 3.7903 -82.8835 -100.8486 -113.8800 13.9414 4.3409 3.3374 16.3206 -1.6446 -14.6760 13.9414 4.3409 3.3374 29.9298 42.6411 23.2093 0.9703 27.6396 -12.5296 -6.8206 0.9244 -22.9504 -43.8677 -3999.4562 -1082.4598 -1880.1590 22.4419 -232.8573 -123.5479 -114.9151 -184.0963 -104.2351 -818.0604 -946.5261 -437.6336 -48.2226 -66.8120 -33.6454 0 -843.8609417 8.955E-9 3.615E-5 12.1339474,-1.2227279,-10.9112194,10.3650652,3.227356,2.4812785 C01 [X(C16H16O3)] -0.0818716 -0.2101183 1.4740863 @ -0.000025015 -0.000000744 -0.000011865 0.000033646 0.000012340 0.000030583 -0.000038246 0.000051478 0.000070456 0.000130417 0.000020057 0.000017534 -0.000061775 -0.000097632 -0.000001178 0.000040728 0.000116634 -0.000044726 -0.000105626 -0.000090561 -0.000013270 -0.000062121 0.000003543 -0.000001190 -0.000003269 0.000013041 0.000045564 0.000089311 0.000012943 0.000023177 -0.000031051 -0.000016508 -0.000001081 -0.000000255 -0.000022131 -0.000034159 -0.000051499 0.000052057 0.000039137 0.000026548 -0.000002162 -0.000046120 0.000016614 0.000037846 -0.000046703 0.000022578 -0.000020718 0.000073438 -0.000017257 -0.000005825 -0.000003641 0.000004618 -0.000018699 0.000001551 0.000081940 -0.000027577 -0.000050257 0.000004729 -0.000000117 -0.000008338 -0.000002859 -0.000001925 0.000008823 0.000026868 -0.000002503 -0.000014698 -0.000012111 0.000002708 -0.000003976 -0.000000597 -0.000000885 0.000007637 -0.000010405 0.000015344 -0.000004595 -0.000006375 0.000002312 -0.000012447 0.000003836 -0.000025179 0.000004621 0.000017803 0.000012281 -0.000003709 -0.000009957 0.000006142 -0.000007602 -0.000008005 0.000009257 0.000002174 0.000000323 -0.000002624 0.000008881 0.000004493 -0.000040621 -0.000041676 -0.000031989 -0.000000723 -0.000001237 0.000000171 0.000009321 0.000007071 -0.000026214 -0.000000168 0.000011822 240.16939999999988 AuxInfo=1/0/N:18,17,19,15,14,16,13,10,8,11,9,5,4,12,7,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s4;s4;s8;s5;s10;s3s5;s7;s9s13;s11;s12s15;s9;s11;s1;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000141687 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,17,19,15,14,16,13,10,8,11,9,5,4,12,7,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s4;s4;s8;s5;s10;s3s5;s7;s9s13;s11;s12s15;s9;s11;s1;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29839.inp" -scrdir="/scratch/" chk=000141687-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 000141687 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 16 16 16 12 12 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 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 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| 0.000174 0.000051 0.138438 0.029210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.300351e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.7910289733 222 520 222 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 35 35 35 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 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,19,15,14,16,13,10,8,11,9,5,4,12,7,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s4;s4;s8;s5;s10;s3s5;s7;s9s13;s11;s12s15;s9;s11;s1;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.867325 0.000000 5.608708 2.859759 0.000000 2.405494 2.423260 4.241039 0.000000 4.151906 2.423441 2.428668 2.575819 0.000000 2.867969 1.262379 2.911442 1.512047 1.510176 0.000000 1.396067 3.038812 5.430692 1.430704 3.810651 2.575724 0.000000 3.697536 3.568620 4.648511 1.416339 3.054834 2.525678 2.446814 0.000000 4.258043 4.788404 6.023776 2.485757 4.448439 3.847847 2.864411 1.416968 0.000000 4.531925 3.595680 3.713159 3.027611 1.419661 2.528203 4.114912 3.279270 4.482308 0.000000 5.892692 4.816050 4.258178 4.422519 2.489662 3.850004 5.511996 4.488766 5.609056 1.415146 0.000000 5.348063 3.022043 1.399605 3.829389 1.426341 2.574975 5.093956 4.169021 5.571880 2.440174 2.859376 0.000000 2.479315 4.386118 6.638853 2.461201 4.985435 3.860078 1.416167 2.807582 2.467299 5.113784 6.450256 6.286458 0.000000 3.753226 5.087553 6.875057 2.834197 5.230520 4.340535 2.451892 2.420519 1.414921 5.257880 6.486431 6.473478 1.412537 0.000000 6.757066 5.108247 3.740186 5.226816 2.842324 4.347869 6.438545 5.292575 6.521546 2.422521 1.417425 2.452489 7.477508 7.506369 0.000000 6.535951 4.383530 2.456209 4.993769 2.460538 3.860595 6.270552 5.162301 6.505275 2.801042 2.462088 1.415422 7.411208 7.501707 1.410149 0.000000 5.776479 6.070549 6.820199 3.874321 5.399123 5.075945 4.383539 2.556807 1.519256 5.317553 6.203735 6.349614 3.864127 2.560263 7.039523 7.100712 0.000000 6.679100 6.108796 5.777107 5.359794 3.878841 5.078980 6.269891 5.303692 6.175562 2.556841 1.519411 4.378663 7.016729 6.973148 2.559684 3.858612 6.626173 0.000000 1.464039 4.189771 7.005986 3.746171 5.605476 4.326072 2.451739 4.898239 5.152233 5.896335 7.221753 6.794436 2.872420 4.284711 8.147119 7.970077 6.641708 7.872508 0.000000 4.563544 3.790279 4.122428 2.161241 2.736518 2.694480 3.433681 1.096823 2.174990 2.998949 4.003909 3.595413 3.904320 3.418140 4.620541 4.450486 2.758851 4.917944 5.861345 0.000000 4.002248 3.825597 4.585673 2.683603 2.161719 2.694738 3.515057 2.960967 3.953638 1.096435 2.172843 3.426338 4.367838 4.544885 3.419641 3.897404 4.886595 2.759096 5.258153 3.002358 0.000000 2.756751 5.120352 7.568838 3.458605 5.939891 4.754902 2.186409 3.901259 3.447384 6.040290 7.368482 7.250077 1.093888 2.167835 8.435203 8.387815 4.727173 7.857335 2.550441 4.998052 5.234586 0.000000 4.641813 6.155840 7.932523 3.931067 6.303839 5.436548 3.438643 3.419937 2.175372 6.260845 7.432071 7.537593 2.168291 1.096992 8.487187 8.533289 2.768857 7.798537 4.923769 4.332390 5.500820 2.478198 0.000000 7.807891 6.178413 4.621489 6.298070 3.938821 5.443758 7.498106 6.294400 7.466612 3.422035 2.179258 3.439877 8.503838 8.484272 1.096607 2.168657 7.868306 2.769722 9.176587 5.575920 4.334241 9.456170 9.432873 0.000000 7.467376 5.100847 2.702350 5.951787 3.454761 4.749377 7.239926 6.095544 7.436064 3.899362 3.452822 2.179751 8.397335 8.472287 2.176226 1.098356 7.958204 4.734597 8.897251 5.320494 4.995740 9.378424 9.500953 2.492700 0.000000 6.266462 6.068820 6.412408 4.148353 5.329589 5.119221 4.900616 2.765810 2.181463 5.416119 6.222360 6.064660 4.593805 3.397168 6.856819 6.782925 1.104839 6.791868 7.253101 2.595293 5.203633 5.522845 3.706092 7.659096 7.534590 0.000000 6.287385 6.853247 7.776209 4.648297 6.414704 5.948198 4.902237 3.451740 2.180129 6.362005 7.280859 7.384491 4.100338 2.697603 8.140348 8.183565 1.104110 7.652138 6.962933 3.790949 5.862330 4.778296 2.470298 8.970158 9.032471 1.785046 0.000000 6.242368 6.585976 7.184137 4.331452 5.552805 5.472206 4.887953 3.026691 2.182425 5.194994 5.894488 6.519593 4.410566 3.161958 6.811646 7.084034 1.107599 6.084153 7.126020 3.085040 4.712720 5.251389 3.321041 7.543845 7.968367 1.780049 1.781730 0.000000 6.235920 6.113842 6.271701 5.244263 4.142336 5.107897 5.929229 5.339141 6.112535 2.750495 2.181366 4.895325 6.624790 6.705871 3.411107 4.598333 6.702190 1.104420 7.299966 5.177232 2.566235 7.359253 7.497036 3.729796 5.543749 7.035624 7.664810 6.157554 0.000000 7.599665 6.879511 6.280342 6.369952 4.647155 5.941715 7.286929 6.359176 7.266167 3.443580 2.180732 4.898192 8.085884 8.074568 2.706384 4.102918 7.680097 1.104218 8.782182 5.915437 3.777936 8.910391 8.902001 2.490523 4.799529 7.794433 8.712573 7.112319 1.784912 0.000000 7.112480 6.635038 6.245757 5.557716 4.351759 5.499335 6.502353 5.219729 5.915216 3.050640 2.181809 4.882453 7.069076 6.808264 3.135637 4.386418 6.125005 1.107573 8.298663 4.764461 3.127592 7.940681 7.540081 3.278566 5.231388 6.278197 7.126531 5.453459 1.780096 1.781526 0.000000 6.575464 3.792649 0.990270 5.217754 3.262698 3.894364 6.420819 5.544831 6.904664 4.415477 4.706362 1.977001 7.621207 7.815551 3.903662 2.501322 7.596953 6.205235 7.960118 4.920623 5.374793 8.556725 8.861297 4.608225 2.318122 7.103225 8.563329 7.928111 6.805952 6.569248 6.677703 0.000000 2.136170 4.995988 7.716722 4.139035 6.045504 4.908499 2.796391 5.136111 5.202530 6.086726 7.349706 7.336304 2.861131 4.205658 8.414543 8.414845 6.627208 7.794510 1.108132 6.142370 5.290453 2.333503 4.704648 9.402303 9.402290 7.373818 6.893084 6.987243 7.109215 8.714319 8.165356 8.682359 0.000000 2.043091 4.349109 7.168228 4.447415 5.930688 4.706958 3.321035 5.722105 6.132168 6.274805 7.538815 7.011900 3.942770 5.350378 8.381994 8.160724 7.639831 8.221789 1.099535 6.606396 5.730338 3.644580 6.020060 9.386705 9.036397 8.201234 8.014087 8.105312 7.626609 9.046938 8.770061 8.074576 1.805605 0.000000 2.131736 4.564447 7.381594 4.094492 6.189598 4.789653 2.766000 5.114756 5.200535 6.614299 7.989158 7.326937 2.867361 4.214237 8.866898 8.585706 6.637763 8.707649 1.107091 6.113808 6.011312 2.369508 4.725237 9.925951 9.477877 7.219293 6.820039 7.257125 8.197187 9.656242 9.061185 8.334689 1.811095 1.804308 0.000000 C16H16O3 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 0 0 240.16939999999988 AuxInfo=1/0/N:18,17,19,15,14,16,13,10,8,11,9,5,4,12,7,6,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:35OO1OC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;s2s4s5;s1s4;s4;s8;s5;s10;s3s5;s7;s9s13;s11;s12s15;s9;s11;s1;s8;s10;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s3;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5026080 0.2443381 0.2121573 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= 55062 LenC2= 9582 LenP2D= 30934. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 218 218 218 218 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -843.520284812679 -843.631043437433 -0.110758624754 -843.697194519702 -0.066151082269 -842.668213599753 1.028980919949 -843.761663106974 -1.093449507221 -843.836665202039 -0.075002095065 -843.859631908441 -0.022966706402 -843.860713615597 -0.001081707157 -843.860865028597 -0.000151412999 -843.860884037326 -0.000019008729 -843.860956132565 -0.000072095239 -843.860955307512 0.000000825053 -843.860956506694 -0.000001199182 -843.860956523352 -0.000000016658 -843.860956595545 -0.000000072193 -843.860956597598 -0.000000002053 -843.860956597713 -0.000000000115 -843.860956597760 -0.000000000047 -843.860956598 18 8.396950675283e+02 -4.677793552741e+03 1.639446499641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922918. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 4.67D+02 1.02D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.99D+02 2.57D+00. 105 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 7.62D-01 6.93D-02. 105 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 5.10D-04 1.89D-03. 73 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 5.30D-08 1.59D-05. 10 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 5.75D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.47D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.690 2.497 187.445 -12.797 7.192 145.731 409.739 6.845 382.332 -35.533 35.591 269.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2536.700S 2017-07-14T18:27:22.000+02:00 -18.79061 -18.78777 -18.73387 -9.97587 -9.97298 -9.96649 -9.94723 -9.91475 -9.91396 -9.91283 -9.91237 -9.91160 -9.91123 -9.90848 -9.90810 -9.90642 -9.90562 -9.89357 -9.89168 -0.97209 -0.96734 -0.92859 -0.78388 -0.77829 -0.70965 -0.70096 -0.69396 -0.67883 -0.64976 -0.62079 -0.60329 -0.58527 -0.56640 -0.54988 -0.52483 -0.49704 -0.48347 -0.46758 -0.43479 -0.43149 -0.43047 -0.41000 -0.40212 -0.39629 -0.39100 -0.38663 -0.37621 -0.37421 -0.37091 -0.35662 -0.35029 -0.34877 -0.34242 -0.33221 -0.33096 -0.31700 -0.31438 -0.31152 -0.30100 -0.29874 -0.28146 -0.27651 -0.26777 -0.23417 -0.22246 -0.19381 -0.18751 -0.18009 -0.08153 -0.04736 -0.02971 -0.02445 0.00822 0.03394 0.04669 0.08734 0.09002 0.09225 0.09729 0.09886 0.10506 0.11350 0.12295 0.13824 0.14877 0.15125 0.15552 0.15724 0.15933 0.16162 0.16773 0.17123 0.17272 0.18404 0.18961 0.19269 0.20055 0.21587 0.22142 0.22953 0.23153 0.24084 0.24676 0.24741 0.25810 0.26308 0.27043 0.28022 0.28740 0.29397 0.29841 0.30046 0.30485 0.30619 0.31341 0.32108 0.32746 0.33704 0.34898 0.35539 0.36485 0.37158 0.38325 0.38524 0.38872 0.39247 0.39582 0.40140 0.40343 0.40933 0.41844 0.42686 0.43075 0.44083 0.44133 0.45650 0.45889 0.46719 0.48743 0.49372 0.49955 0.51409 0.52142 0.53886 0.54807 0.55261 0.58180 0.59881 0.60998 0.61733 0.63187 0.64439 0.66537 0.67186 0.69223 0.70593 0.72375 0.72565 0.74318 0.74888 0.76613 0.78214 0.82385 0.83143 0.85166 0.87271 0.87757 0.89269 0.90306 0.91739 0.93886 0.94442 0.95522 0.96129 0.96518 0.98233 0.99495 1.03237 1.04389 1.04928 1.05896 1.07395 1.07742 1.08392 1.09752 1.10411 1.10870 1.11704 1.12928 1.16154 1.17845 1.20880 1.21092 1.26951 1.27849 1.30807 1.33344 1.35916 1.45178 1.46520 1.69109 1.73142 1.80117 22.27098 22.40383 22.51641 22.52795 22.56341 22.57835 22.58880 22.61918 22.63359 22.63926 22.68276 22.69472 22.70321 22.71304 22.79026 22.79904 41.52217 41.56006 41.57482 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 34 35 O O O C C 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 H H H H -0.234310 -0.166839 -0.393092 0.192560 0.205807 0.029628 0.168210 -0.477077 0.455336 -0.477466 0.453880 0.123545 -0.365765 -0.415743 -0.384814 -0.394457 -0.817808 -0.817096 -0.537660 0.259650 0.262151 0.239871 0.229552 0.232794 0.216830 0.229362 0.222569 0.231978 0.229957 0.222436 0.233422 0.354152 0.214462 0.251152 0.222823 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 C C C C C C C C C C C C C C C C -0.234310 -0.166839 -0.038940 0.192560 0.205807 0.029628 0.168210 -0.217426 0.455336 -0.215315 0.453880 0.123545 -0.125894 -0.186191 -0.152020 -0.177627 -0.133900 -0.131280 0.150776 0.00000 1.57886411e-01 1.36136802e+00 5.87523926e-01 2.34689674e+02 2.49740406e+00 1.87444773e+02 -1.27970890e+01 7.19156749e+00 1.45730595e+02 -2.8896 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