Gaussian 09 GINC-KIMIK2024 CBGUSER 000143434 EM64L-G09RevD.01 19-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 164.11649999999997 0 1 AuxInfo=1/0/N:11,10,9,13,12,7,8,6,4,3,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29OOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s3;s4;s6;s1;s2s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11621.inp" -scrdir="/scratch/" chk=000143434.chk nprocshared=4 mem=7GB #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 000143434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 5 12 13 29 4 5 9 7 10 8 7 8 11 14 15 16 17 18 19 20 21 22 23 24 13 25 26 27 28 1.3627 1.4262 1.4224 0.9724 1.3949 1.3948 1.4955 1.3949 1.4936 1.3948 1.3949 1.3949 1.4914 1.0875 1.0873 1.095 1.0945 1.0949 1.0947 1.095 1.0957 1.0944 1.0954 1.0953 1.5166 1.0951 1.0977 1.0937 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 4 4 5 3 3 7 1 1 3 7 7 8 4 4 6 5 5 6 3 3 3 16 16 17 4 4 4 19 19 20 6 6 6 22 22 23 1 1 1 13 13 25 2 2 2 12 12 27 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 29 5 9 9 7 10 10 3 8 8 8 11 11 6 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 117.0098 107.5785 120.0003 120.2433 119.7563 120.0021 121.023 118.9748 120.8277 119.1732 119.999 120.0025 120.0075 119.99 119.9954 120.2683 119.7363 120.0006 120.1653 119.8329 111.1324 112.7121 110.0959 105.7877 109.1989 107.7431 110.4854 110.9208 111.665 109.4992 107.3757 106.756 110.0656 111.1653 111.1619 108.6896 108.6974 106.9587 109.0323 109.02 110.3332 109.9793 109.3649 109.1008 109.0456 108.9886 107.347 111.5011 110.8145 109.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 29 29 29 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 7 7 7 1 1 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 1 1 1 25 25 25 26 26 26 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 5 5 12 12 12 13 13 13 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 8 13 25 26 12 27 28 7 10 7 10 1 8 1 8 16 17 18 16 17 18 6 14 6 14 19 20 21 19 20 21 6 15 6 15 4 14 4 14 5 15 5 15 22 23 24 22 23 24 2 27 28 2 27 28 2 27 28 -119.9764 59.9979 149.0334 -90.8856 28.9077 -60.182 61.7458 179.7076 -0.0046 -179.9859 179.996 0.0147 179.989 0.0149 -0.0116 -179.9857 46.7829 165.3371 -74.3368 -133.2165 -14.6623 105.6638 -0.0057 -179.9241 179.976 0.0576 -68.2761 53.3445 172.2889 111.7424 -126.637 -7.6926 -179.9894 0.4154 -0.0149 -179.6101 0.0057 179.9246 -179.9415 -0.0226 0.0046 179.6011 179.9519 -0.4516 89.9262 -149.5929 -30.5622 -90.021 30.4598 149.4906 -60.8854 178.7193 57.0635 179.6271 59.2319 -62.424 59.8355 -60.5597 177.7844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5735 LenP2D= 19368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.08D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00046 0.00169 0.00324 0.00490 0.01347 0.01582 0.01616 0.01766 0.01836 0.02111 0.02160 0.02164 0.02277 0.02494 0.02542 0.04945 0.05501 0.05729 0.06102 0.07055 0.07128 0.07159 0.07210 0.07242 0.07261 0.11012 0.12050 0.14100 0.14339 0.15314 0.15899 0.15963 0.15977 0.15992 0.16003 0.16006 0.16027 0.16068 0.16164 0.16367 0.16942 0.20740 0.22448 0.22644 0.23599 0.24045 0.24283 0.24885 0.25199 0.26332 0.30565 0.32674 0.33109 0.33402 0.33829 0.34061 0.34162 0.34177 0.34192 0.34213 0.34254 0.34276 0.34301 0.34343 0.34446 0.34526 0.34700 0.34997 0.35435 0.36214 0.37419 0.40719 0.42899 0.43215 0.45035 0.46424 0.47139 0.49303 0.52410 0.53001 RFO step: Lambda=-2.43634104D-09. 1 2 0.00058216 0.00000054 0.00000052 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.66906 2.76263 2.76702 1.87247 2.68606 2.69280 2.86765 2.68305 2.87028 2.67181 2.66859 2.67832 2.87265 2.07264 2.06965 2.09383 2.07864 2.09066 2.09157 2.09267 2.08473 2.09196 2.09078 2.08531 2.88994 2.10098 2.10367 2.10320 2.08266 2.06245 1.91041 2.05783 2.12181 2.10354 2.09600 2.09625 2.09093 2.01007 2.14829 2.12481 2.06882 2.11581 2.09855 2.12328 2.07780 2.08211 2.09561 2.11078 2.07678 1.94157 1.93555 1.94117 1.88479 1.86388 1.89425 1.94842 1.94698 1.93995 1.85973 1.88365 1.88140 1.94431 1.94566 1.94262 1.86950 1.87787 1.88035 1.88740 1.92382 1.92168 1.90691 1.93699 1.88722 1.99970 1.93794 1.82659 1.88429 1.91540 1.89763 -3.07137 0.07654 3.10269 -1.09692 0.98369 -0.88886 1.25140 -2.98736 -0.00350 3.13991 3.14156 0.00178 -3.12919 0.00617 0.00898 -3.13884 1.18750 -2.99765 -0.88791 -1.95054 0.14749 2.25724 -0.00181 3.14009 3.13797 -0.00331 -0.99549 1.08310 -3.09971 2.14791 -2.05668 0.04369 3.13135 -0.00313 -0.00352 -3.13800 0.00454 -3.13737 -3.13578 0.00550 -0.00189 3.13274 3.13845 -0.01011 2.01783 -2.17803 -0.07806 -1.12247 0.96486 3.06482 -1.14279 2.97138 0.90569 3.04617 0.87715 -1.18854 0.96672 -1.20230 3.01520 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00006 0.00002 -0.00004 0.00003 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00012 -0.00005 -0.00007 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00027 -0.00030 0.00025 0.00025 0.00024 0.00016 0.00015 0.00015 0.00000 0.00003 -0.00006 -0.00004 -0.00004 -0.00001 0.00003 0.00006 -0.00209 -0.00193 -0.00202 -0.00216 -0.00200 -0.00209 0.00000 0.00000 -0.00002 -0.00002 -0.00030 -0.00034 -0.00031 -0.00028 -0.00032 -0.00028 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00012 0.00009 0.00012 0.00013 0.00010 0.00013 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00002 0.00003 0.00003 0.00003 0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00014 0.00013 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00000 0.00005 0.00000 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00004 -0.00004 0.00001 0.00002 0.00028 0.00027 0.00026 0.00023 0.00022 0.00021 -0.00006 -0.00006 -0.00007 -0.00007 -0.00002 -0.00003 -0.00006 -0.00006 0.00007 0.00007 0.00011 0.00011 0.00021 0.00026 0.00019 0.00017 0.00022 0.00015 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00008 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00007 0.00006 0.00002 -0.00006 0.00004 0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00011 -0.00004 -0.00006 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00003 -0.00004 0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00013 -0.00017 0.00022 0.00021 0.00020 0.00017 0.00016 0.00014 0.00005 0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00005 -0.00206 -0.00190 -0.00199 -0.00212 -0.00196 -0.00204 -0.00004 -0.00004 -0.00001 -0.00001 -0.00002 -0.00007 -0.00004 -0.00005 -0.00010 -0.00007 -0.00002 -0.00004 -0.00006 -0.00008 -0.00002 -0.00003 -0.00005 -0.00006 0.00007 0.00009 0.00010 0.00012 0.00033 0.00036 0.00031 0.00030 0.00033 0.00028 0.00004 0.00005 0.00005 0.00007 0.00008 0.00008 0.00001 0.00001 0.00002 2.66907 2.76271 2.76702 1.87247 2.68604 2.69281 2.86765 2.68305 2.87027 2.67181 2.66859 2.67832 2.87265 2.07264 2.06965 2.09382 2.07862 2.09070 2.09158 2.09267 2.08473 2.09195 2.09079 2.08530 2.88992 2.10096 2.10366 2.10321 2.08266 2.06241 1.91040 2.05784 2.12173 2.10361 2.09602 2.09619 2.09097 2.01009 2.14829 2.12478 2.06883 2.11583 2.09853 2.12325 2.07780 2.08213 2.09562 2.11080 2.07674 1.94158 1.93557 1.94113 1.88490 1.86384 1.89419 1.94842 1.94697 1.93998 1.85970 1.88365 1.88141 1.94431 1.94564 1.94263 1.86953 1.87788 1.88031 1.88740 1.92380 1.92164 1.90692 1.93702 1.88726 1.99972 1.93793 1.82658 1.88429 1.91541 1.89763 -3.07150 0.07637 3.10291 -1.09671 0.98389 -0.88869 1.25156 -2.98722 -0.00344 3.13994 3.14155 0.00175 -3.12923 0.00617 0.00899 -3.13879 1.18544 -2.99955 -0.88989 -1.95266 0.14553 2.25519 -0.00185 3.14006 3.13796 -0.00331 -0.99552 1.08303 -3.09976 2.14786 -2.05678 0.04362 3.13133 -0.00317 -0.00358 -3.13808 0.00452 -3.13740 -3.13583 0.00544 -0.00182 3.13283 3.13855 -0.01000 2.01816 -2.17767 -0.07776 -1.12217 0.96519 3.06510 -1.14275 2.97143 0.90574 3.04624 0.87723 -1.18845 0.96673 -1.20228 3.01521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.003560 0.000582 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.726110e-09 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 1 1 2 2 3 3 3 4 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 5 12 13 29 4 5 9 7 10 8 7 8 11 14 15 16 17 18 19 20 21 22 23 24 13 25 26 27 28 1.4124 1.4619 1.4642 0.9909 1.4214 1.425 1.5175 1.4198 1.5189 1.4139 1.4122 1.4173 1.5201 1.0968 1.0952 1.108 1.1 1.1063 1.1068 1.1074 1.1032 1.107 1.1064 1.1035 1.5293 1.1118 1.1132 1.113 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 13 4 4 5 3 3 7 1 1 3 7 7 8 4 4 6 5 5 6 3 3 3 16 16 17 4 4 4 19 19 20 6 6 6 22 22 23 1 1 1 13 13 25 2 2 2 12 12 27 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 29 5 9 9 7 10 10 3 8 8 8 11 11 6 14 14 6 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 13 25 26 25 26 26 12 27 28 27 28 28 118.1696 109.4581 117.905 121.5706 120.5242 120.0922 120.1063 119.8015 115.1686 123.0877 121.7426 118.5349 121.2269 120.2382 121.6547 119.0494 119.2959 120.0695 120.9388 118.9905 111.2436 110.8986 111.2207 107.9903 106.7926 108.5325 111.6364 111.554 111.1511 106.5546 107.925 107.7961 111.4008 111.4783 111.3039 107.1143 107.5941 107.7359 108.1403 110.227 110.1043 109.2579 110.9811 108.1299 114.5742 111.0358 104.6559 107.9621 109.7441 108.7264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 5 29 29 29 5 5 9 9 4 4 9 9 4 4 4 5 5 5 3 3 10 10 3 3 3 7 7 7 1 1 3 3 8 8 11 11 7 7 11 11 7 7 7 8 8 8 1 1 1 25 25 25 26 26 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 5 5 12 12 12 13 13 13 4 4 4 4 5 5 5 5 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 8 13 25 26 12 27 28 7 10 7 10 1 8 1 8 16 17 18 16 17 18 6 14 6 14 19 20 21 19 20 21 6 15 6 15 4 14 4 14 5 15 5 15 22 23 24 22 23 24 2 27 28 2 27 28 2 27 -175.9764 4.3856 177.7711 -62.8488 56.3611 -50.928 71.6999 -171.1632 -0.2004 179.9036 179.9979 0.1018 -179.2896 0.3538 0.5143 -179.8423 68.0387 -171.7528 -50.8733 -111.7579 8.4505 129.3301 -0.1038 179.9142 179.7926 -0.1895 -57.0376 62.057 -177.6004 123.0661 -117.8393 2.5032 179.4132 -0.1796 -0.2015 -179.7944 0.2601 -179.758 -179.667 0.315 -0.1081 179.4927 179.8197 -0.5795 115.6133 -124.7917 -4.4727 -64.3126 55.2825 175.6015 -65.4771 170.2474 51.8921 174.5327 50.2571 -68.0982 55.3891 -68.8865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:11,10,9,13,12,7,8,6,4,3,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29OOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s3;s4;s6;s1;s2s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.800633 0.000000 2.398025 4.160507 0.000000 3.666476 5.462901 1.394888 0.000000 1.362665 3.791404 1.394847 2.415986 0.000000 3.653481 6.041943 2.789693 2.415922 2.415977 0.000000 4.152369 6.280261 2.416028 1.394871 2.789800 1.394861 0.000000 2.378109 4.896081 2.415922 2.789695 1.394833 1.394888 2.416023 0.000000 2.838300 3.658842 1.495526 2.506737 2.500568 4.285210 3.787783 3.783636 0.000000 4.912753 6.294876 2.514736 1.493563 3.792241 3.775157 2.488941 4.283104 2.917927 0.000000 4.877776 7.290082 4.281053 3.781805 3.781686 1.491360 2.500100 2.499905 5.776568 4.987590 0.000000 1.426195 2.393964 3.463602 4.633543 2.378250 4.273283 4.960092 2.964418 3.873648 5.898556 5.290544 0.000000 2.396830 1.422372 4.418100 5.718611 3.600541 5.724745 6.271347 4.426037 4.332590 6.807020 6.799750 1.516598 0.000000 5.239871 7.310261 3.403404 2.158164 3.877331 2.152496 1.087540 3.399813 4.663121 2.691747 2.702525 6.016281 7.336307 0.000000 2.617398 5.094101 3.402417 3.877009 2.156865 2.153379 3.400262 1.087332 4.655963 5.370384 2.703821 2.844532 4.328795 4.295387 0.000000 3.715956 4.596922 2.148574 2.744566 3.297421 4.791899 4.087279 4.477279 1.094988 2.713835 6.257540 4.879231 5.301651 4.819795 5.398609 0.000000 2.419319 2.956181 2.167604 3.419571 2.633306 4.812462 4.574331 4.020552 1.094500 3.984439 6.278041 3.442752 3.621769 5.533492 4.705440 1.746158 0.000000 3.424632 3.546218 2.135542 2.909852 3.125695 4.774080 4.193252 4.345705 1.094870 3.070801 6.238629 4.142587 4.461127 4.987334 5.214520 1.785001 1.768348 0.000000 5.184812 6.610120 2.882743 2.138610 4.177978 4.373570 3.159533 4.781702 2.992246 1.094747 5.594624 6.336349 7.151851 3.364375 5.847999 2.400607 3.961187 3.358680 0.000000 5.086578 5.970454 2.791621 2.144201 4.119565 4.444849 3.252635 4.790849 2.796505 1.094961 5.704063 5.928800 6.672164 3.512073 5.859696 2.693128 3.884103 2.557253 1.788198 0.000000 5.790829 7.264331 3.424443 2.153972 4.567489 3.977750 2.586023 4.786410 3.997779 1.095696 4.939452 6.710988 7.719889 2.324172 5.851611 3.795603 5.063352 4.084177 1.765065 1.758196 0.000000 5.308449 7.456718 4.768173 4.264455 4.264849 2.131191 3.014799 3.015274 6.236749 5.412820 1.094445 5.471342 6.969433 3.118873 3.123866 6.820021 6.766304 6.534121 6.170023 5.984377 5.293759 0.000000 4.912238 7.447590 4.786986 4.523930 4.025995 2.145642 3.363074 2.655762 6.255346 5.823662 1.095414 5.266394 6.768921 3.685861 2.453332 6.759576 6.596777 6.818341 6.326975 6.563372 5.875314 1.779347 0.000000 5.707316 8.169790 4.787050 4.026515 4.523531 2.145493 2.656392 3.362465 6.257230 5.006160 1.095272 6.265974 7.759334 2.454421 3.685334 6.576966 6.854621 6.748702 5.535446 5.836527 4.764332 1.779319 1.760528 0.000000 2.061884 3.343688 4.179310 5.233493 2.890328 4.368772 5.310346 3.027102 4.791338 6.607577 5.131489 1.095132 2.152756 6.335095 2.510051 5.742988 4.366837 5.157580 7.043282 6.759524 7.345233 5.307155 4.897632 6.153123 0.000000 2.080106 2.641693 3.396727 4.388252 2.496642 4.045383 4.655222 2.940431 3.914559 5.607414 5.032283 1.097663 2.146839 5.647565 2.960656 4.986017 3.738357 3.946961 6.212949 5.535993 6.333681 5.022969 5.177855 6.025567 1.786308 0.000000 3.357510 2.057096 5.331868 6.565513 4.468864 6.392586 7.023176 5.117422 5.301815 7.667275 7.340977 2.170739 1.093689 8.060689 4.885255 6.306411 4.650111 5.301366 8.095471 7.476081 8.532683 7.377071 7.278075 8.356864 2.504964 2.505367 0.000000 2.642621 2.036739 4.837630 6.192544 3.990486 6.191477 6.768614 4.836265 4.663448 7.279974 7.259311 2.162521 1.094137 7.853761 4.670185 5.503663 3.781253 4.972576 7.481073 7.229283 8.237285 7.556285 7.114410 8.182755 2.515389 3.063491 1.781558 0.000000 3.100108 0.972429 4.090617 5.264170 3.823928 5.870809 6.048053 4.846448 3.687843 6.048585 7.093894 2.545818 1.950440 7.025876 5.110392 4.695931 3.246870 3.337268 6.503332 5.624265 6.951478 7.137597 7.357203 7.979721 3.542074 2.365497 2.305228 2.838535 0.000000 1.1864419 0.5221799 0.3804913 -9.89814 -9.89717 -9.89179 -9.88380 -9.88087 -9.88010 -9.87990 -9.86725 -0.97968 -0.94428 -0.78359 -0.71784 -0.70722 -0.66757 -0.64604 -0.61789 -0.58888 -0.57234 -0.52844 -0.50545 -0.47073 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1.79356 22.32079 22.47869 22.55938 22.59503 22.61585 22.64192 22.66465 22.67074 22.72958 22.73909 22.85305 41.47900 41.58836 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76853 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-0.14650 0.19628 0.55811 -0.32990 -0.37461 -0.31470 -0.17386 0.27260 0.23122 0.00115 -0.10687 0.18471 -0.33705 -0.02743 0.12879 0.12373 0.21684 -0.42354 -0.04063 -0.15820 0.04926 0.27681 0.02684 0.08095 -0.12216 0.03587 0.19432 -0.03925 -0.08784 0.07916 -0.07872 -0.05328 -0.03285 -0.01627 -0.02235 -0.07393 -0.00785 -0.08819 0.15861 0.11466 -0.01427 -0.00107 0.06976 -0.00836 0.06726 0.11051 0.19118 -0.13599 -0.13162 0.75171 -0.47627 1.20088 0.73376 0.83103 0.13346 0.32837 -0.40328 -0.11835 0.27442 0.44978 -0.26191 0.03500 -0.74283 -0.30597 -0.04455 0.03881 -0.43922 0.01750 -0.05527 0.00192 0.00145 0.40404 -0.18744 -0.01423 -0.00444 0.06128 0.00655 0.01674 -0.03185 -0.03272 0.22428 0.08641 -0.00783 -0.01926 -0.00611 -0.02795 0.01526 0.00296 -0.00467 0.00810 0.00342 0.00493 0.00232 -0.03951 -0.00282 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13215 0.85957 0.93018 0.89004 1.02772 1.28757 1.17730 0.18839 0.39762 0.37199 1.13230 0.85954 0.94606 0.89244 1.32196 1.05883 1.08309 0.50044 0.32165 0.28522 1.17429 0.81384 0.75108 0.39659 0.91840 0.90849 0.80141 -0.07383 -0.00198 0.19838 1.17434 0.81385 0.75805 0.35336 0.91784 0.91675 0.77515 -0.22494 -0.09524 0.17384 1.17434 0.81383 0.77044 0.27818 0.78465 0.97377 0.82143 0.01636 -0.06056 0.19654 1.17436 0.81397 0.75880 0.34254 0.91359 0.92084 0.77079 -0.23669 -0.18599 0.18541 1.17431 0.81393 0.74726 0.55772 0.92668 0.92242 0.80041 0.27391 0.20433 0.26041 1.17428 0.81396 0.74538 0.54863 0.92003 0.92803 0.81395 0.15260 0.23582 0.26746 1.17413 0.81429 0.72208 0.71907 0.93812 0.89798 0.92315 0.22059 0.18700 0.23611 1.17415 0.81427 0.72456 0.71944 0.92650 0.90184 0.92678 0.23282 0.17621 0.23682 1.17415 0.81428 0.72564 0.71453 0.92058 0.90534 0.92972 0.21826 0.19022 0.23167 1.17436 0.81416 0.75054 0.58020 0.86413 0.89958 0.85565 0.04146 0.16857 0.13299 1.17433 0.81420 0.74598 0.59432 0.91372 0.74134 0.96753 0.10633 0.05054 0.24121 0.52176 0.23296 0.51918 0.24220 0.51453 0.26741 0.50836 0.20031 0.51379 0.26615 0.51262 0.25291 0.51353 0.26011 0.51602 0.25308 0.51286 0.25510 0.51466 0.26183 0.51443 0.26121 0.52096 0.27538 0.51883 0.28618 0.52085 0.28757 0.51663 0.24834 0.50105 0.16589 -0.5242 1.7578 2.4381 3.0510 -77.4323 -73.1134 -78.0513 8.3259 4.4148 -0.2493 -1.2333 3.0856 -1.8523 8.3259 4.4148 -0.2493 -28.2125 8.3973 1.4799 -4.1808 33.1717 12.4071 14.7146 -3.7026 -3.4634 -1.6826 -2565.8261 -1206.0785 -168.8891 129.0983 5.4531 8.9460 -7.8855 20.8146 -2.8804 -627.2376 -417.7777 -223.1754 -3.4522 4.6438 -8.2483 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 0 164.11649999999997 AuxInfo=1/0/N:11,10,9,13,12,7,8,6,4,3,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29OOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s3;s4;s6;s1;s2s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982154 0.000000 2.395270 5.112374 0.000000 3.696473 6.456620 1.421400 0.000000 1.412407 4.288600 1.424970 2.438600 0.000000 3.766829 6.448630 2.873725 2.472751 2.452720 0.000000 4.211095 7.010786 2.461703 1.419810 2.800352 1.412159 0.000000 2.484805 5.096433 2.479807 2.834553 1.413862 1.417304 2.432100 0.000000 2.796556 4.940149 1.517495 2.565487 2.555365 4.391091 3.863806 3.865083 0.000000 4.943154 7.549459 2.548188 1.518885 3.839946 3.853911 2.542920 4.353250 2.977838 0.000000 5.032221 7.509177 4.393854 3.868793 3.846447 1.520140 2.555546 2.547463 5.911185 5.096144 0.000000 1.461922 2.518974 3.738524 4.903075 2.466100 4.294704 5.109438 2.877856 4.254436 6.264464 5.240402 0.000000 2.422415 1.464245 4.805054 6.114728 3.750165 5.797286 6.512735 4.384690 4.895141 7.346369 6.769016 1.529290 0.000000 5.307559 8.092051 3.448575 2.175109 3.897123 2.170926 1.096795 3.426737 4.738412 2.730981 2.758389 6.184020 7.603115 0.000000 2.758811 4.926827 3.473056 3.929742 2.188769 2.170916 3.422320 1.095212 4.743361 5.448390 2.736838 2.554569 4.068878 4.328026 0.000000 3.466962 5.648438 2.179201 2.947870 3.239898 4.906638 4.266759 4.479985 1.108006 3.060852 6.402494 4.899262 5.466981 5.044166 5.365493 0.000000 2.302432 3.960566 2.168772 3.468381 2.646370 4.882858 4.627769 4.057019 1.099967 4.058172 6.374679 3.667201 4.030357 5.594553 4.744849 1.786184 0.000000 3.653799 5.472937 2.177638 2.835627 3.339687 4.907035 4.191945 4.552868 1.106329 2.829381 6.401626 5.071293 5.666618 4.931000 5.474752 1.777622 1.790941 0.000000 5.140355 7.741477 2.857147 2.184435 4.199408 4.526286 3.300047 4.878112 2.906961 1.106813 5.806380 6.522890 7.486171 3.530922 5.953564 2.583641 3.994782 2.879930 0.000000 5.181866 7.491158 2.889402 2.183848 4.220882 4.500952 3.269245 4.875059 2.975206 1.107393 5.765755 6.531971 7.504306 3.482369 5.951997 3.240984 3.995211 2.423102 1.774772 0.000000 5.837107 8.516215 3.466300 2.175609 4.613900 4.042031 2.630906 4.849766 4.069705 1.103194 5.032598 7.077911 8.257575 2.351987 5.922048 4.111953 5.142294 3.905416 1.787084 1.786089 0.000000 5.290625 7.448234 4.904394 4.498006 4.227297 2.182750 3.263729 2.902701 6.393438 5.745277 1.107016 5.316865 6.814314 3.486321 2.854985 7.026637 6.758676 6.806559 6.555926 6.259724 5.713691 0.000000 5.225005 7.663312 4.909484 4.539815 4.189288 2.183248 3.316402 2.843876 6.399113 5.812004 1.106395 5.244863 6.742250 3.571006 2.741251 6.794123 6.782092 7.030664 6.381813 6.575282 5.786828 1.780579 0.000000 5.916809 8.494862 4.905260 4.078424 4.630347 2.178858 2.660643 3.465369 6.400977 5.051873 1.103496 6.263527 7.791907 2.401259 3.806295 6.813678 7.006343 6.793111 5.789434 5.761221 4.750150 1.783729 1.784842 0.000000 2.120658 3.454272 4.122265 5.141776 2.787242 4.202650 5.159615 2.846377 4.808090 6.557117 4.967949 1.111789 2.167108 6.188941 2.309324 5.289100 4.351903 5.733288 6.761188 6.991296 7.285553 5.145820 4.746992 6.005442 0.000000 2.120203 2.777900 4.051768 5.064248 2.740053 4.152918 5.090827 2.813204 4.738932 6.470963 4.932315 1.113216 2.190233 6.118335 2.323989 5.536696 4.235813 5.401220 6.901715 6.664714 7.209383 4.785026 5.036355 5.983086 1.801548 0.000000 3.371673 2.133691 5.764133 7.010602 4.587944 6.381728 7.256444 4.971130 5.970387 8.312081 7.164889 2.151094 1.112966 8.326855 4.429228 6.520643 5.134371 6.757592 8.476578 8.516235 9.176979 7.132638 7.014723 8.233110 2.411567 2.562502 0.000000 2.604162 2.043338 4.843591 6.200784 3.971903 6.162238 6.741655 4.786191 4.715343 7.325196 7.232426 2.166123 1.102098 7.832205 4.609350 5.086698 3.809111 5.567661 7.300336 7.527043 8.279958 7.427508 7.157979 8.207682 2.551574 3.096200 1.800253 0.000000 3.235114 0.990869 5.243641 6.492971 4.358223 6.301203 6.929948 4.997908 5.241582 7.630052 7.265293 2.659992 2.022983 7.980590 4.766325 6.080397 4.358811 5.669429 7.957997 7.519671 8.542747 7.066403 7.488296 8.256477 3.655703 2.498994 2.480996 2.876879 0.000000 1.1496378 0.4582944 0.3389392 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= 159 159 159 159 159 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5681 LenP2D= 19014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.57D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.128877990410 -578.219208853943 -0.090330863533 -578.407686267829 -0.188477413886 -578.418021700480 -0.010335432651 -578.423625222601 -0.005603522121 -578.424390417201 -0.000765194600 -578.424409024278 -0.000018607077 -578.424411599146 -0.000002574868 -578.424394830219 0.000016768927 -578.424394978658 -0.000000148439 -578.424395052468 -0.000000073811 -578.424395127383 -0.000000074914 -578.424395131500 -0.000000004118 -578.424395131609 -0.000000000108 -578.424395131622 -0.000000000013 -578.424395131619 0.000000000003 -578.424395132 16 5.765295824756e+02 -2.961823516626e+03 1.000495547875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06249016e-01 6.91559654e-01 9.59212817e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 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 0.024460570 -0.016724143 -0.022479552 0.012929630 -0.029059340 -0.006806019 0.017271370 -0.014409690 -0.007409590 -0.014733289 -0.002115179 0.004041001 -0.023684010 0.009749430 0.006823339 -0.005235861 0.009296939 -0.001536701 -0.002989448 0.000758905 0.001041827 -0.001432401 0.007593838 0.000737152 0.007327385 -0.004503579 -0.006756573 -0.004209636 -0.004423470 0.003200024 -0.005060689 0.006802828 -0.002713538 0.010694555 0.017384502 0.003606863 -0.003467411 0.007623304 -0.006400503 -0.005654411 -0.000911295 0.001058600 0.002535129 0.005631062 -0.001569958 -0.004489869 -0.007234073 0.000072988 0.004510294 0.005007415 0.001550447 0.002005723 -0.007466704 0.005465480 0.001294191 -0.007838143 -0.004465422 0.004089874 -0.007426332 0.001469628 -0.005175151 0.001526414 0.000915060 -0.002518526 0.005548997 0.006781096 0.001929203 0.006096120 -0.001257163 -0.006383609 -0.000379693 0.000984754 0.000470824 0.011809033 0.001048877 -0.004474634 0.001200829 0.008503101 0.004548198 0.013914056 0.003802426 0.001352881 -0.001219490 -0.004706084 -0.005910881 -0.006232540 0.014998441 0.029059340 0.008538747 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -578.443892540327 -578.443955895147 -0.000063354820 -578.444072330183 -0.000116435036 -578.444072356621 -0.000000026438 -578.444072667929 -0.000000311308 -578.444072724901 -0.000000056972 -578.444072735406 -0.000000010506 -578.444072735871 -0.000000000464 -578.444072735890 -0.000000000019 -578.444072735905 -0.000000000015 -578.444072736 10 5.755218222887e+02 -2.912200513711e+03 9.762516949682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430782. IVT= 99284 IEndB= 99284 NGot= 939524096 MDV= 852258607 LenX= 852258607 LenY= 852231922 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784962 -18.760151 -9.960831 -9.953419 -9.952201 -9.907533 -9.904558 -9.900256 -9.893440 -9.888426 -9.885798 -9.885183 -9.875581 -0.964052 -0.926638 -0.773445 -0.712577 -0.702038 -0.665131 -0.643276 -0.614543 -0.588809 -0.570189 -0.524784 -0.503325 -0.465409 -0.445241 -0.435505 -0.426980 -0.413975 -0.381364 -0.379564 -0.365045 -0.364288 -0.360986 -0.349917 -0.344618 -0.342606 -0.334407 -0.323700 -0.308249 -0.305455 -0.289813 -0.284368 -0.267306 -0.258019 -0.221001 -0.200436 -0.181718 -0.025586 -0.012791 0.037922 0.055217 0.086232 0.092011 0.094268 0.105051 0.109448 0.119048 0.121158 0.129116 0.145355 0.151933 0.155997 0.160046 0.163439 0.168286 0.178461 0.182369 0.188410 0.189292 0.195827 0.206263 0.214544 0.218712 0.238232 0.241320 0.250695 0.263514 0.278047 0.282555 0.287797 0.297861 0.299340 0.313898 0.321940 0.328954 0.334205 0.338083 0.359341 0.361417 0.386282 0.394985 0.401823 0.404480 0.413987 0.419216 0.435302 0.443702 0.446091 0.448433 0.464424 0.470821 0.497910 0.513734 0.533799 0.562856 0.592627 0.611641 0.638017 0.654843 0.673739 0.734733 0.756984 0.761790 0.767941 0.796780 0.824301 0.840354 0.863642 0.876805 0.898026 0.899202 0.924908 0.966395 0.980388 1.009510 1.023596 1.029557 1.052631 1.061484 1.072510 1.084604 1.097502 1.105472 1.126853 1.145591 1.163493 1.165033 1.197138 1.230673 1.266741 1.278401 1.301570 1.330823 1.383322 1.429768 1.631490 1.808120 22.313076 22.475599 22.555749 22.592335 22.608961 22.627889 22.653485 22.662326 22.707687 22.734308 22.827046 41.472508 41.571838 29.115968 29.119106 15.958304 15.955754 15.959161 15.956077 15.955598 15.954554 15.953499 15.956023 15.954001 15.955934 15.955870 2.497335 2.568433 1.517064 1.521318 1.605033 1.646823 1.400521 1.473411 1.585114 1.570199 1.542167 1.476271 1.510839 1.502953 1.185956 1.210535 1.303809 1.428215 0.949725 1.097502 1.190021 1.352497 1.100302 1.299359 1.060270 1.249633 1.247319 1.238573 1.594666 1.512831 1.939435 1.962067 1.589264 2.243701 1.229183 1.608719 1.412525 1.593840 1.523834 1.905635 1.554557 1.116958 1.159189 1.668972 1.165362 1.367883 1.290061 1.083133 0.997468 1.029795 1.173917 1.326245 1.233716 1.213635 1.208584 1.005210 1.347360 1.350519 1.290297 1.596983 1.256850 1.320108 1.215165 1.268888 1.263929 1.248391 1.711987 1.470162 1.321348 1.563502 1.598479 1.281762 1.597699 1.725421 1.905454 1.440333 1.856572 1.958801 2.254492 2.428447 2.294282 1.535865 1.913641 1.652828 1.832115 1.600337 2.286737 2.349862 2.408470 1.797217 1.548446 2.091423 1.814273 1.647852 2.505278 2.888465 3.341945 2.637436 1.975922 2.182839 2.200033 2.548764 2.277683 2.521299 2.763068 2.766476 2.975876 3.132312 3.104911 3.019302 2.984988 2.805210 2.957975 2.834242 2.680238 2.850784 2.658865 2.618660 2.570502 2.772662 2.580181 2.716345 2.818925 2.730425 2.680062 2.708509 2.962303 2.823678 2.759613 2.942341 2.627210 2.835427 2.686602 2.995421 4.697077 5.411747 57.410864 57.407719 57.412028 57.385990 57.406313 57.395449 57.391538 57.395808 57.394848 57.395475 57.386541 105.852928 105.842119 5.755218222887D+02 PT3549.700S 2017-07-19T10:45:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 -0.262526 -0.401533 0.113336 0.436986 0.231007 0.542382 -0.681392 -0.600141 -0.832521 -0.833375 -0.824399 -0.281636 -0.349506 0.245277 0.238626 0.218056 0.291327 0.220056 0.234474 0.226361 0.230896 0.232044 0.223504 0.224356 0.203666 0.194994 0.191587 0.235035 0.333060 0.00000 -9.90753 -9.90456 -9.90026 -9.89344 -9.88843 -9.88580 -9.88518 -9.87558 -0.96405 -0.92664 -0.77345 -0.71258 -0.70204 -0.66513 -0.64328 -0.61454 -0.58881 -0.57019 -0.52478 -0.50332 -0.46541 -0.44524 -0.43551 -0.42698 -0.41397 -0.38136 -0.37956 -0.36505 -0.36429 -0.36099 -0.34992 -0.34462 -0.34261 -0.33441 -0.32370 -0.30825 -0.30545 -0.28981 -0.28437 -0.26731 -0.25802 -0.22100 -0.20044 -0.18172 -0.02559 -0.01279 0.03792 0.05522 0.08623 0.09201 0.09427 0.10505 0.10945 0.11905 0.12116 0.12912 0.14535 0.15193 0.15600 0.16005 0.16344 0.16829 0.17846 0.18237 0.18841 0.18929 0.19583 0.20626 0.21454 0.21871 0.23823 0.24132 0.25069 0.26351 0.27805 0.28255 0.28780 0.29786 0.29934 0.31390 0.32194 0.32895 0.33420 0.33808 0.35934 0.36142 0.38628 0.39499 0.40182 0.40448 0.41399 0.41922 0.43530 0.44370 0.44609 0.44843 0.46442 0.47082 0.49791 0.51373 0.53380 0.56286 0.59263 0.61164 0.63802 0.65484 0.67374 0.73473 0.75698 0.76179 0.76794 0.79678 0.82430 0.84035 0.86364 0.87681 0.89803 0.89920 0.92491 0.96639 0.98039 1.00951 1.02360 1.02956 1.05263 1.06148 1.07251 1.08460 1.09750 1.10547 1.12685 1.14559 1.16349 1.16503 1.19714 1.23067 1.26674 1.27840 1.30157 1.33082 1.38332 1.42977 1.63149 1.80812 22.31308 22.47560 22.55575 22.59233 22.60896 22.62789 22.65348 22.66233 22.70769 22.73431 22.82705 41.47251 41.57184 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 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6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13232 0.85936 0.94265 0.90919 1.00801 1.11755 1.30776 0.22230 0.30634 0.46634 1.13238 0.85948 0.94973 0.90368 1.28871 1.18538 0.95798 0.51264 0.43956 0.19282 1.17434 0.81390 0.74733 0.44920 0.90939 0.88745 0.79913 -0.09243 -0.03572 0.22700 1.17441 0.81392 0.75622 0.39617 0.90900 0.90310 0.76177 -0.24665 -0.08286 0.20393 1.17445 0.81385 0.77253 0.32314 0.74878 0.96421 0.81856 -0.01137 -0.05185 0.20710 1.17441 0.81399 0.75589 0.39096 0.90676 0.90604 0.76050 -0.25533 -0.15885 0.19864 1.17436 0.81399 0.74690 0.56291 0.92442 0.90659 0.79456 0.26591 0.22155 0.27222 1.17428 0.81404 0.74004 0.56651 0.91626 0.91126 0.82348 0.08361 0.21273 0.30009 1.17417 0.81431 0.72087 0.73255 0.93751 0.88398 0.91459 0.23672 0.18088 0.21815 1.17420 0.81430 0.72272 0.73541 0.91529 0.89422 0.92042 0.23044 0.18438 0.23009 1.17420 0.81430 0.72312 0.73272 0.91560 0.89203 0.92159 0.23438 0.18623 0.22770 1.17441 0.81417 0.74757 0.60517 0.86129 0.77706 0.95390 0.04495 0.09428 0.19779 1.17440 0.81420 0.74095 0.62325 0.87116 0.88987 0.82847 0.10677 0.15330 0.13328 0.51768 0.24738 0.51733 0.24190 0.50766 0.26910 0.50709 0.21404 0.50923 0.27557 0.50832 0.26589 0.50802 0.26467 0.51247 0.25930 0.50825 0.26474 0.50882 0.26632 0.51157 0.26300 0.51144 0.28309 0.51220 0.28788 0.51255 0.30674 0.51178 0.25441 0.49047 0.17690 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 -0.271817 -0.422355 0.120409 0.410968 0.240596 0.506980 -0.683415 -0.542290 -0.813706 -0.821448 -0.821866 -0.270582 -0.335655 0.234933 0.240764 0.223240 0.278875 0.215197 0.225787 0.227310 0.228238 0.227003 0.224864 0.225430 0.205472 0.199914 0.180711 0.233816 0.332626 0.00000 -3.61398569e-01 1.02085773e+00 1.58448158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9186 2.5948 0.4027 2.7819 -82.6278 -70.2859 -77.7043 10.2644 -0.0620 2.6358 -5.7552 6.5868 -0.8316 10.2644 -0.0620 2.6358 -73.1030 12.2477 -19.5257 -0.3901 38.6877 -13.0257 18.5205 5.8220 -8.7840 5.7561 -3103.4283 -1287.6129 -156.1530 10.7016 -103.1913 -101.9579 -63.6967 -7.8807 -51.9357 -659.0235 -461.6480 -238.6190 9.8808 -16.4066 -26.4864 0 -578.4440727 7.291E-9 5.852E-6 -4.2788146,4.8970969,-0.6182823,7.6313393,-0.0460781,1.9596627 C01 [X(C11H16O2)] -0.3613986 1.0208577 0.1584482 @ -0.000003929 -0.000024893 -0.000006175 0.000002285 0.000003663 -0.000005537 -0.000006671 -0.000001377 0.000003474 0.000008007 0.000000369 0.000003538 -0.000004390 0.000006611 -0.000002770 -0.000001180 -0.000002599 0.000002335 -0.000002600 0.000002624 0.000002103 0.000003939 -0.000002704 -0.000001541 0.000001057 0.000003275 -0.000001965 0.000001244 -0.000002821 0.000001697 0.000003640 0.000003116 0.000008513 0.000016370 0.000034504 0.000003352 -0.000007785 -0.000000918 -0.000003129 0.000000846 -0.000003344 0.000003983 -0.000004389 0.000000574 0.000003211 -0.000001248 -0.000002768 -0.000000749 0.000000103 0.000000835 -0.000001712 0.000000508 -0.000001148 0.000003440 0.000001953 -0.000001855 0.000003868 0.000001983 -0.000000131 0.000002918 0.000001197 -0.000001969 0.000003620 -0.000001363 -0.000004036 -0.000000149 -0.000004340 -0.000003143 -0.000002881 -0.000001707 0.000000305 -0.000000359 -0.000002616 -0.000004459 -0.000002204 -0.000001751 -0.000003486 -0.000003902 0.000000158 0.000002174 -0.000004690 0.000000160 0.000001484 -0.000002731 0.000000517 0.000002117 -0.000005558 164.11649999999997 AuxInfo=1/0/N:11,10,9,13,12,7,8,6,4,3,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29OOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s3;s4;s6;s1;s2s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000143434 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:11,10,9,13,12,7,8,6,4,3,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29OOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s3;s4;s6;s1;s2s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22425.inp" -scrdir="/scratch/" chk=000143434-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143434 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 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 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 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 (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| 0.000200 0.000042 0.118759 0.025369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.113297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 781.9828782511 162 376 162 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:11,10,9,13,12,7,8,6,4,3,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29OOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s3;s4;s6;s1;s2s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.982154 0.000000 2.395270 5.112373 0.000000 3.696474 6.456620 1.421401 0.000000 1.412407 4.288601 1.424970 2.438600 0.000000 3.766829 6.448630 2.873726 2.472751 2.452720 0.000000 4.211095 7.010787 2.461703 1.419811 2.800352 1.412159 0.000000 2.484805 5.096433 2.479807 2.834554 1.413861 1.417304 2.432101 0.000000 2.796556 4.940149 1.517495 2.565488 2.555365 4.391091 3.863807 3.865083 0.000000 4.943154 7.549459 2.548189 1.518885 3.839947 3.853912 2.542921 4.353251 2.977839 0.000000 5.032222 7.509177 4.393854 3.868793 3.846446 1.520139 2.555545 2.547463 5.911185 5.096144 0.000000 1.461922 2.518974 3.738524 4.903076 2.466101 4.294705 5.109439 2.877856 4.254436 6.264464 5.240402 0.000000 2.422415 1.464246 4.805053 6.114728 3.750165 5.797286 6.512735 4.384690 4.895141 7.346369 6.769015 1.529290 0.000000 5.307559 8.092051 3.448575 2.175108 3.897123 2.170926 1.096795 3.426737 4.738412 2.730981 2.758389 6.184020 7.603115 0.000000 2.758811 4.926827 3.473055 3.929743 2.188769 2.170917 3.422321 1.095212 4.743361 5.448390 2.736839 2.554569 4.068878 4.328026 0.000000 3.466961 5.648438 2.179201 2.947870 3.239897 4.906638 4.266759 4.479984 1.108005 3.060852 6.402493 4.899262 5.466981 5.044165 5.365492 0.000000 2.302432 3.960566 2.168772 3.468381 2.646370 4.882859 4.627770 4.057019 1.099967 4.058173 6.374679 3.667201 4.030356 5.594553 4.744849 1.786184 0.000000 3.653798 5.472936 2.177638 2.835627 3.339686 4.907035 4.191945 4.552867 1.106328 2.829381 6.401625 5.071292 5.666617 4.930999 5.474751 1.777621 1.790940 0.000000 5.140355 7.741477 2.857147 2.184435 4.199408 4.526287 3.300047 4.878113 2.906961 1.106813 5.806380 6.522890 7.486171 3.530922 5.953565 2.583640 3.994782 2.879930 0.000000 5.181866 7.491158 2.889402 2.183847 4.220882 4.500953 3.269245 4.875059 2.975206 1.107392 5.765755 6.531971 7.504306 3.482368 5.951997 3.240984 3.995211 2.423102 1.774771 0.000000 5.837107 8.516214 3.466301 2.175608 4.613900 4.042031 2.630907 4.849766 4.069705 1.103193 5.032598 7.077911 8.257575 2.351987 5.922049 4.111952 5.142294 3.905415 1.787084 1.786089 0.000000 5.290626 7.448234 4.904394 4.498007 4.227297 2.182750 3.263729 2.902701 6.393439 5.745278 1.107017 5.316866 6.814315 3.486322 2.854985 7.026637 6.758677 6.806560 6.555927 6.259725 5.713692 0.000000 5.225006 7.663313 4.909485 4.539816 4.189288 2.183248 3.316402 2.843877 6.399114 5.812005 1.106396 5.244864 6.742250 3.571007 2.741251 6.794123 6.782092 7.030664 6.381814 6.575283 5.786829 1.780579 0.000000 5.916810 8.494862 4.905260 4.078424 4.630347 2.178858 2.660642 3.465369 6.400978 5.051873 1.103496 6.263528 7.791907 2.401259 3.806296 6.813677 7.006344 6.793111 5.789434 5.761221 4.750150 1.783730 1.784843 0.000000 2.120658 3.454272 4.122265 5.141777 2.787242 4.202650 5.159616 2.846376 4.808090 6.557117 4.967949 1.111788 2.167107 6.188941 2.309324 5.289100 4.351903 5.733287 6.761188 6.991296 7.285553 5.145820 4.746992 6.005442 0.000000 2.120204 2.777901 4.051768 5.064248 2.740053 4.152918 5.090828 2.813204 4.738932 6.470964 4.932315 1.113216 2.190233 6.118335 2.323989 5.536696 4.235813 5.401219 6.901715 6.664714 7.209383 4.785026 5.036355 5.983086 1.801548 0.000000 3.371674 2.133691 5.764133 7.010603 4.587944 6.381728 7.256445 4.971130 5.970387 8.312082 7.164889 2.151094 1.112966 8.326855 4.429228 6.520644 5.134371 6.757591 8.476578 8.516235 9.176979 7.132639 7.014723 8.233111 2.411568 2.562502 0.000000 2.604162 2.043339 4.843590 6.200784 3.971904 6.162238 6.741655 4.786191 4.715342 7.325196 7.232425 2.166123 1.102098 7.832205 4.609350 5.086698 3.809110 5.567660 7.300336 7.527042 8.279957 7.427509 7.157979 8.207683 2.551574 3.096201 1.800254 0.000000 3.235114 0.990869 5.243641 6.492971 4.358223 6.301203 6.929949 4.997908 5.241582 7.630052 7.265294 2.659992 2.022984 7.980589 4.766324 6.080397 4.358810 5.669428 7.957997 7.519670 8.542747 7.066404 7.488297 8.256478 3.655703 2.498995 2.480996 2.876880 0.000000 C11H16O2 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 0 164.11649999999997 AuxInfo=1/0/N:11,10,9,13,12,7,8,6,4,3,5,2,1/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:29OOC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;;s4s6;s5s6;s3;s4;s6;s1;s2s12;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1496376 0.4582943 0.3389392 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= 6105 NPrTT= 30702 LenC2= 5681 LenP2D= 19014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.57D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 158 158 158 158 158 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -578.169582328854 -578.245488138293 -0.075905809439 -578.423483222440 -0.177995084147 -578.437573748448 -0.014090526008 -578.443076018370 -0.005502269922 -578.444098580131 -0.001022561760 -578.444116983175 -0.000018403045 -578.444121683954 -0.000004700779 -578.444090674355 0.000031009599 -578.444090786180 -0.000000111825 -578.444090925599 -0.000000139419 -578.444091023873 -0.000000098274 -578.444091031858 -0.000000007985 -578.444091031955 -0.000000000096 -578.444091032021 -0.000000000066 -578.444091032022 -0.000000000001 -578.444091032 16 5.755217289705e+02 -2.912200202694e+03 9.762515044403e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431054. IVT= 99556 IEndB= 99556 NGot= 939524096 MDV= 852258335 LenX= 852258335 LenY= 852231650 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89340004. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.15D-15 1.11D-09 XBig12= 2.43D+02 9.46D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.15D-15 1.11D-09 XBig12= 7.97D+01 1.85D+00. 87 vectors produced by pass 2 Test12= 6.15D-15 1.11D-09 XBig12= 1.91D-01 5.30D-02. 87 vectors produced by pass 3 Test12= 6.15D-15 1.11D-09 XBig12= 4.77D-05 9.21D-04. 45 vectors produced by pass 4 Test12= 6.15D-15 1.11D-09 XBig12= 4.02D-09 6.49D-06. 4 vectors produced by pass 5 Test12= 6.15D-15 1.11D-09 XBig12= 3.55D-13 1.00D-07. 2 vectors produced by pass 6 Test12= 6.15D-15 1.11D-09 XBig12= 4.54D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 399 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.734 0.552 147.142 -5.251 0.744 80.107 262.612 -3.130 262.487 -12.002 2.035 129.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1255S 2017-07-19T10:51:19.000+02:00 -18.78496 -18.76015 -9.96083 -9.95343 -9.95220 -9.90754 -9.90457 -9.90026 -9.89345 -9.88843 -9.88580 -9.88518 -9.87558 -0.96405 -0.92664 -0.77345 -0.71258 -0.70204 -0.66513 -0.64328 -0.61454 -0.58881 -0.57019 -0.52479 -0.50333 -0.46541 -0.44524 -0.43551 -0.42698 -0.41398 -0.38136 -0.37956 -0.36505 -0.36429 -0.36099 -0.34992 -0.34462 -0.34261 -0.33440 -0.32370 -0.30825 -0.30546 -0.28982 -0.28437 -0.26731 -0.25802 -0.22100 -0.20044 -0.18172 -0.02559 -0.01279 0.03792 0.05522 0.08623 0.09201 0.09426 0.10505 0.10944 0.11905 0.12116 0.12912 0.14535 0.15193 0.15599 0.16004 0.16344 0.16828 0.17846 0.18235 0.18840 0.18929 0.19582 0.20626 0.21454 0.21870 0.23822 0.24132 0.25067 0.26349 0.27805 0.28254 0.28781 0.29784 0.29933 0.31387 0.32193 0.32895 0.33417 0.33803 0.35932 0.36139 0.38627 0.39499 0.40181 0.40446 0.41395 0.41920 0.43531 0.44371 0.44606 0.44844 0.46441 0.47080 0.49792 0.51374 0.53379 0.56285 0.59261 0.61163 0.63801 0.65484 0.67370 0.73473 0.75697 0.76179 0.76796 0.79677 0.82430 0.84034 0.86365 0.87681 0.89802 0.89920 0.92493 0.96639 0.98037 1.00951 1.02359 1.02955 1.05262 1.06148 1.07251 1.08457 1.09750 1.10545 1.12681 1.14557 1.16347 1.16501 1.19710 1.23065 1.26674 1.27840 1.30157 1.33082 1.38333 1.42978 1.63148 1.80812 22.31307 22.47560 22.55575 22.59233 22.60896 22.62788 22.65348 22.66233 22.70768 22.73430 22.82704 41.47251 41.57184 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 -0.271821 -0.422342 0.120374 0.410940 0.240685 0.507002 -0.683419 -0.542395 -0.813647 -0.821476 -0.821901 -0.270547 -0.335667 0.234903 0.240773 0.223226 0.278882 0.215200 0.225791 0.227322 0.228249 0.227011 0.224877 0.225439 0.205480 0.199905 0.180701 0.233826 0.332625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.271821 -0.089717 0.120374 0.410940 0.240685 0.507002 -0.448515 -0.301622 -0.096339 -0.140113 -0.144573 0.134838 0.078860 0.00000 -1.98987512e-01 1.07429645e+00 6.59657289e-02 1.57734309e+02 5.52286949e-01 1.47141720e+02 -5.25142600e+00 7.44096579e-01 8.01070177e+01 -10.3787 -5.2560 -0.0004 0.0002 0.0006 5.8358 34.1142 42.2744 51.8991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.0561 42.2042 51.8713 72.1147 105.1936 125.4459 140.3249 147.7481 191.5035 217.8683 234.6837 272.1382 297.3553 316.5573 327.1686 334.9456 439.1316 470.2554 520.0860 538.4730 551.7537 588.9506 620.3475 726.8419 750.0515 832.4773 839.4153 866.2651 872.2765 928.5240 966.3406 1005.1345 1015.0732 1017.1115 1024.0953 1029.9290 1046.2106 1053.4130 1076.9436 1102.9345 1146.5484 1166.9442 1216.9691 1247.4455 1253.1164 1301.9845 1319.9677 1367.5998 1381.4409 1390.5547 1392.4801 1394.6861 1401.9664 1413.0131 1454.4858 1455.9593 1464.5155 1467.1368 1470.7842 1474.2992 1480.5189 1487.2063 1498.7206 1592.4962 1619.3237 2922.8146 2949.0773 2969.4345 2971.4647 2972.3333 2984.6185 3039.2602 3044.1645 3049.0732 3082.1610 3083.9137 3090.2849 3115.8506 3120.7527 3141.8578 3558.0269 1.0964 3.9986 3.2895 1.0332 3.2056 2.6536 2.0491 1.1899 2.8757 2.2672 3.1511 2.0849 2.0828 2.2266 3.4408 3.4124 4.1544 3.6095 3.4333 3.0103 3.8335 3.9184 3.8138 2.5251 4.0391 2.7164 1.7021 1.6928 1.7833 2.1035 2.7954 1.7325 1.5739 1.7849 1.4258 1.7224 1.5480 1.6266 2.5763 3.5849 2.8178 1.1808 1.9306 1.4303 1.1912 3.9476 1.3175 1.9050 2.2002 1.3012 1.3484 1.2650 1.2483 2.4872 1.0978 1.2351 1.0573 1.0862 1.0473 1.2175 1.1312 1.0696 2.2199 6.2965 6.3992 1.0565 1.0707 1.0378 1.0405 1.0374 1.1035 1.0961 1.0964 1.0975 1.0984 1.0982 1.0928 1.0959 1.0914 1.0904 1.0662 0.0007 0.0042 0.0052 0.0032 0.0209 0.0246 0.0238 0.0153 0.0621 0.0634 0.1023 0.0910 0.1085 0.1315 0.2170 0.2256 0.4720 0.4703 0.5472 0.5143 0.6876 0.8008 0.8647 0.7860 1.3388 1.1091 0.7066 0.7484 0.7994 1.0685 1.5380 1.0313 0.9555 1.0879 0.8811 1.0764 0.9983 1.0635 1.7605 2.5694 2.1825 0.9474 1.6846 1.3113 1.1021 3.9428 1.3525 2.0993 2.4738 1.4824 1.5405 1.4498 1.4455 2.9259 1.3684 1.5425 1.3360 1.3776 1.3348 1.5592 1.4609 1.3938 2.9379 9.4082 9.8865 5.3176 5.4863 5.3915 5.4130 5.3997 5.7917 5.9656 5.9862 6.0117 6.1479 6.1537 6.1488 6.2688 6.2624 6.3417 7.9528 0.0190 0.8986 5.6093 1.1798 2.6891 9.6998 21.4177 2.3157 2.7926 64.3931 13.7401 43.2716 34.7037 21.6217 0.5350 3.7107 4.2419 8.5577 0.1030 0.7156 0.6597 6.5617 20.8308 2.3608 1.0388 8.7844 19.1058 32.2636 14.0765 12.8752 20.6058 7.5487 11.0128 43.6486 4.7182 30.5399 14.2648 1.5052 28.3328 163.7542 33.6934 22.9964 6.0869 23.5871 1.0517 112.1892 4.9367 0.9243 20.4479 21.5100 4.1394 6.3000 18.3712 16.9364 6.3798 1.5019 4.2717 30.6735 12.9023 4.2416 29.8689 26.1996 42.3099 78.7152 23.7196 26.9496 105.7046 65.0342 17.8471 35.1348 57.2840 44.7906 2.1424 24.7244 17.6748 25.5056 20.4995 3.8080 24.3389 13.9119 5.7217 8 8 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 0.00 -0.01 0.03 0.02 0.03 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 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