Gaussian 09 GINC-KIMIK2073 CBGUSER 000138060 EM64L-G09RevD.01 11-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 148.1171 0 1 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8765.inp" -scrdir="/scratch/" chk=000138060.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 000138060 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 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 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 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 23 3 4 5 6 7 13 14 15 16 17 18 19 20 21 22 8 9 10 24 11 25 12 26 12 27 28 1.431 0.972 1.5652 1.5404 1.5412 1.5461 1.5173 1.0989 1.0955 1.0961 1.0951 1.0957 1.0945 1.0964 1.0954 1.0969 1.0946 1.382 1.3822 1.395 1.0859 1.3949 1.0857 1.3947 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 23 4 5 6 5 6 6 2 7 13 7 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 24 24 11 25 25 12 26 26 12 27 27 11 28 28 107.7799 112.4033 111.0432 109.1815 108.8817 107.4982 107.6609 110.4562 108.127 105.3805 116.1598 108.5071 107.6431 110.6929 111.3865 111.7536 107.6555 107.9269 107.2361 110.881 112.3087 110.9879 108.2612 107.4494 106.7313 111.7271 110.5918 112.3404 107.0657 108.4103 106.425 119.0795 119.0693 121.8513 119.0826 121.5308 119.3863 119.0701 122.3327 118.5958 119.989 120.0059 120.0051 120.0006 120.0149 119.9845 120.0065 119.9976 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 13 13 3 3 9 9 3 3 8 8 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 7 13 1 7 13 1 7 13 1 7 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 9 8 9 8 9 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 28 70.5238 -161.3614 -46.4754 -55.3103 -178.8959 59.7378 -177.5624 58.852 -62.5144 63.8823 -59.7033 178.9304 -57.0462 -176.7892 63.2841 66.4215 -53.3215 -173.2482 -177.2178 63.0392 -56.8875 56.61 -64.6575 175.9566 -67.6651 171.0674 51.6815 176.0785 54.811 -64.5749 -56.0513 -175.2075 66.0437 66.142 -53.0142 -171.763 -176.698 64.1458 -54.603 145.1932 -34.779 -90.0208 90.007 31.804 -148.1681 -179.976 -0.1864 -0.0047 179.785 179.9867 -0.4465 0.0154 179.5822 -0.0079 179.9674 -179.8021 0.1732 -0.0135 179.8863 -179.5966 0.3032 0.0095 -179.9738 -179.9658 0.0509 0.0013 179.9846 -179.8986 0.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5249 LenP2D= 18338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.49D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00237 0.00240 0.00303 0.00446 0.00731 0.01603 0.02152 0.02157 0.02158 0.02159 0.02198 0.02215 0.02275 0.02294 0.04585 0.04626 0.04867 0.05216 0.05336 0.05404 0.05494 0.05524 0.05529 0.05907 0.06454 0.08271 0.14339 0.14814 0.15387 0.15823 0.15963 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16030 0.16085 0.16120 0.16152 0.16634 0.19997 0.20942 0.22014 0.22077 0.23321 0.25570 0.26113 0.27891 0.28476 0.28627 0.31372 0.33879 0.34049 0.34108 0.34128 0.34173 0.34194 0.34249 0.34287 0.34381 0.34573 0.35240 0.35265 0.35268 0.35343 0.35410 0.40988 0.42400 0.43176 0.46452 0.46576 0.48523 0.49740 0.53014 RFO step: Lambda=-3.11137062D-07. 1 2 3 0.00150473 0.00000112 0.00000000 0.00000084 0.00000015 0.00000015 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 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 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 2.79267 1.87039 2.98859 2.93943 2.92960 2.92478 2.87875 2.10585 2.09466 2.08845 2.09191 2.09348 2.08589 2.08971 2.08856 2.09055 2.08642 2.67809 2.67913 2.67101 2.07322 2.66860 2.06687 2.67146 2.07108 2.67344 2.07136 2.07103 1.89429 1.89009 1.90888 1.93997 1.89618 1.90797 1.91999 1.93711 1.85463 1.91084 2.00962 1.85334 1.89725 1.94713 1.92216 1.95504 1.87466 1.89901 1.86217 1.94602 1.94441 1.92033 1.88759 1.87955 1.88358 1.93118 1.92402 1.94373 1.89072 1.88688 1.88570 2.10042 2.10940 2.07334 2.10831 2.08873 2.08607 2.10337 2.07339 2.10602 2.09537 2.09155 2.09620 2.10071 2.08943 2.09303 2.08509 2.09849 2.09954 1.05872 -3.02763 -0.98160 -0.99013 -3.09772 1.08514 -3.05377 1.12183 -0.97850 1.10601 -1.00157 -3.10190 -0.89429 -2.97433 1.23941 1.17742 -0.90262 -2.97207 -3.01032 1.19282 -0.87662 1.02462 -1.08607 3.10886 -1.03521 3.13729 1.04903 -3.12317 1.04933 -1.03893 -0.92575 -3.01684 1.17343 1.15976 -0.93133 -3.02424 -3.04266 1.14944 -0.94347 2.56831 -0.56543 -1.56284 1.58662 0.51324 -2.62049 3.12907 -0.02537 -0.02022 3.10852 -3.13289 0.03911 0.01645 -3.09475 0.00897 3.13831 -3.11979 0.00955 -0.00147 -3.13579 3.10915 -0.02517 0.00630 3.13510 -3.12301 0.00579 -0.01002 -3.13881 3.12428 -0.00451 -0.00019 0.00004 -0.00006 0.00002 0.00001 0.00005 0.00017 0.00004 0.00001 0.00003 0.00005 0.00004 0.00001 0.00002 0.00000 0.00000 0.00002 0.00007 0.00002 -0.00002 0.00003 0.00003 0.00002 0.00005 0.00001 -0.00001 0.00001 0.00002 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00008 -0.00003 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00005 0.00001 -0.00004 -0.00004 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00000 -0.00004 -0.00004 0.00003 0.00001 0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00012 -0.00023 0.00003 0.00000 -0.00005 0.00053 0.00012 0.00002 0.00009 0.00017 0.00011 0.00007 0.00006 0.00006 0.00013 0.00006 0.00016 0.00005 0.00000 0.00007 0.00006 0.00003 0.00004 0.00006 0.00003 0.00005 0.00008 0.00002 -0.00008 -0.00020 0.00027 -0.00014 0.00014 0.00001 0.00046 0.00003 -0.00011 0.00000 -0.00026 -0.00013 0.00003 -0.00006 0.00034 0.00022 -0.00024 -0.00032 0.00003 -0.00001 -0.00012 -0.00014 -0.00003 0.00027 0.00000 -0.00019 -0.00030 0.00029 -0.00004 0.00027 0.00006 0.00013 -0.00020 0.00016 -0.00010 -0.00006 0.00010 -0.00012 0.00003 -0.00005 0.00002 0.00003 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00329 -0.00297 -0.00317 -0.00001 -0.00041 -0.00005 0.00032 -0.00008 0.00028 0.00027 -0.00013 0.00023 0.00124 0.00098 0.00120 0.00087 0.00061 0.00083 0.00088 0.00062 0.00084 -0.00044 -0.00028 -0.00053 -0.00014 0.00002 -0.00024 -0.00023 -0.00006 -0.00032 -0.00031 -0.00054 -0.00056 -0.00016 -0.00039 -0.00041 -0.00025 -0.00048 -0.00050 0.00018 0.00003 0.00079 0.00064 0.00036 0.00021 0.00011 0.00001 0.00025 0.00016 0.00002 0.00010 -0.00012 -0.00005 -0.00020 -0.00009 -0.00011 0.00001 -0.00006 0.00011 -0.00014 0.00003 0.00002 -0.00005 -0.00009 -0.00017 0.00010 0.00018 -0.00006 0.00001 -0.00052 -0.00004 -0.00019 0.00004 0.00007 0.00027 0.00018 0.00006 -0.00002 -0.00002 0.00006 0.00001 -0.00005 -0.00003 -0.00006 -0.00013 -0.00002 -0.00001 -0.00006 -0.00007 0.00002 0.00004 0.00003 0.00009 -0.00003 -0.00008 -0.00002 -0.00001 0.00048 0.00004 0.00022 0.00008 -0.00019 0.00007 -0.00022 0.00026 -0.00019 0.00046 -0.00016 0.00019 -0.00055 0.00002 0.00017 0.00009 0.00007 -0.00020 -0.00016 -0.00004 0.00001 0.00004 -0.00011 -0.00007 0.00017 0.00006 -0.00002 -0.00013 0.00008 -0.00006 0.00008 0.00009 -0.00017 0.00007 -0.00009 0.00004 0.00006 0.00001 0.00005 -0.00006 0.00005 -0.00005 0.00000 -0.00004 -0.00005 0.00009 0.00000 0.00000 0.00000 0.00048 0.00032 -0.00019 0.00041 0.00058 0.00123 0.00050 0.00066 0.00131 0.00058 0.00074 0.00139 -0.00151 -0.00173 -0.00170 -0.00133 -0.00154 -0.00152 -0.00168 -0.00189 -0.00186 0.00053 0.00069 0.00045 0.00046 0.00062 0.00038 0.00063 0.00078 0.00054 -0.00031 -0.00044 -0.00044 -0.00016 -0.00029 -0.00029 -0.00049 -0.00061 -0.00062 0.00081 0.00102 0.00091 0.00111 0.00065 0.00085 -0.00001 0.00040 -0.00021 0.00020 -0.00021 -0.00009 -0.00001 0.00011 0.00030 0.00021 -0.00011 -0.00020 0.00013 -0.00007 0.00002 -0.00019 -0.00017 -0.00016 -0.00009 -0.00007 -0.00004 -0.00005 0.00016 0.00015 -0.00077 0.00008 -0.00042 0.00007 0.00008 0.00023 0.00071 0.00018 0.00001 0.00008 0.00022 0.00013 0.00002 0.00003 0.00001 0.00000 0.00004 0.00015 -0.00002 -0.00007 0.00009 0.00010 0.00005 0.00013 0.00003 -0.00004 0.00003 0.00007 0.00050 -0.00004 0.00002 0.00035 -0.00034 0.00021 -0.00022 0.00072 -0.00016 0.00035 -0.00016 -0.00007 -0.00068 0.00005 0.00011 0.00043 0.00029 -0.00044 -0.00048 -0.00001 0.00000 -0.00008 -0.00024 -0.00010 0.00044 0.00006 -0.00021 -0.00043 0.00037 -0.00010 0.00035 0.00016 -0.00003 -0.00013 0.00007 -0.00007 0.00000 0.00010 -0.00007 -0.00003 -0.00001 -0.00003 0.00003 -0.00003 -0.00008 0.00012 -0.00001 -0.00003 0.00003 -0.00281 -0.00266 -0.00336 0.00041 0.00017 0.00118 0.00082 0.00058 0.00159 0.00085 0.00061 0.00162 -0.00028 -0.00075 -0.00050 -0.00046 -0.00093 -0.00068 -0.00080 -0.00127 -0.00102 0.00009 0.00041 -0.00009 0.00032 0.00064 0.00014 0.00040 0.00072 0.00022 -0.00062 -0.00098 -0.00100 -0.00032 -0.00068 -0.00070 -0.00074 -0.00109 -0.00111 0.00099 0.00105 0.00170 0.00175 0.00101 0.00107 0.00010 0.00042 0.00005 0.00036 -0.00019 0.00001 -0.00013 0.00006 0.00009 0.00012 -0.00022 -0.00019 0.00008 0.00004 -0.00012 -0.00016 -0.00015 -0.00021 -0.00018 -0.00024 0.00006 0.00013 0.00010 0.00017 2.79191 1.87047 2.98818 2.93950 2.92968 2.92500 2.87946 2.10603 2.09467 2.08853 2.09213 2.09361 2.08592 2.08974 2.08856 2.09054 2.08647 2.67824 2.67912 2.67094 2.07331 2.66870 2.06692 2.67159 2.07111 2.67340 2.07140 2.07110 1.89479 1.89005 1.90891 1.94031 1.89585 1.90818 1.91978 1.93783 1.85447 1.91119 2.00946 1.85326 1.89656 1.94718 1.92227 1.95547 1.87496 1.89857 1.86169 1.94602 1.94441 1.92025 1.88734 1.87945 1.88402 1.93123 1.92381 1.94330 1.89109 1.88678 1.88605 2.10058 2.10937 2.07321 2.10838 2.08866 2.08608 2.10347 2.07332 2.10599 2.09537 2.09152 2.09623 2.10067 2.08934 2.09315 2.08508 2.09846 2.09957 1.05591 -3.03028 -0.98497 -0.98973 -3.09755 1.08632 -3.05295 1.12241 -0.97691 1.10686 -1.00096 -3.10028 -0.89456 -2.97508 1.23891 1.17696 -0.90355 -2.97275 -3.01112 1.19155 -0.87765 1.02471 -1.08566 3.10877 -1.03489 3.13793 1.04917 -3.12277 1.05005 -1.03871 -0.92637 -3.01782 1.17243 1.15944 -0.93201 -3.02494 -3.04339 1.14835 -0.94459 2.56930 -0.56438 -1.56114 1.58837 0.51425 -2.61943 3.12917 -0.02496 -0.02017 3.10888 -3.13307 0.03911 0.01631 -3.09469 0.00906 3.13844 -3.12001 0.00936 -0.00139 -3.13575 3.10903 -0.02533 0.00615 3.13489 -3.12319 0.00555 -0.00996 -3.13869 3.12439 -0.00434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000031 0.005977 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.827214e-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 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 3 23 3 4 5 6 7 13 14 15 16 17 18 19 20 21 22 8 9 10 24 11 25 12 26 12 27 28 1.4778 0.9898 1.5815 1.5555 1.5503 1.5477 1.5234 1.1144 1.1084 1.1052 1.107 1.1078 1.1038 1.1058 1.1052 1.1063 1.1041 1.4172 1.4177 1.4134 1.0971 1.4122 1.0937 1.4137 1.096 1.4147 1.0961 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 2 14 14 15 2 2 2 17 17 18 2 2 2 20 20 21 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 23 4 5 6 5 6 6 2 7 13 7 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 8 9 9 10 24 24 11 25 25 12 26 26 12 27 27 11 28 28 108.5348 108.2941 109.3711 111.1518 108.6432 109.3186 110.0075 110.9883 106.2623 109.4831 115.1428 106.1884 108.7041 111.5621 110.1314 112.0153 107.4104 108.8051 106.6942 111.499 111.4066 110.0266 108.1508 107.6901 107.9213 110.6483 110.2381 111.3675 108.3305 108.1103 108.0428 120.345 120.86 118.7935 120.7974 119.6753 119.5233 120.5142 118.7964 120.6661 120.0559 119.8369 120.1035 120.3616 119.7152 119.9218 119.4668 120.2346 120.2945 -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 = 0.0001|-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 = 0.0001|-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 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 23 23 23 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 2 2 13 13 3 3 9 9 3 3 8 8 7 7 24 24 7 7 25 25 8 8 26 26 9 9 27 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 7 13 1 7 13 1 7 13 1 7 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 8 9 8 9 8 9 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 60.6604 -173.4701 -56.2418 -56.7304 -177.4863 62.174 -174.9681 64.2759 -56.0638 63.3699 -57.386 -177.7257 -51.239 -170.4166 71.013 67.4611 -51.7165 -170.2869 -172.4789 68.3436 -50.2268 58.7062 -62.2271 178.1246 -59.3134 179.7533 60.1049 -178.9445 60.1223 -59.5261 -53.0415 -172.8521 67.2328 66.4495 -53.3612 -173.2763 -174.3314 65.858 -54.0571 147.1531 -32.3966 -89.5439 90.9064 29.4065 -150.1432 179.2826 -1.4537 -1.1585 178.1052 -179.5011 2.2407 0.9423 -177.3159 0.5139 179.8121 -178.7509 0.5473 -0.0842 -179.6676 178.1412 -1.4422 0.3609 179.6279 -178.9354 0.3316 -0.5743 -179.8408 179.0082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462398 0.000000 1.431008 1.565243 0.000000 2.947517 1.540393 2.580823 0.000000 3.818167 1.541209 2.560808 2.506931 0.000000 2.971260 1.546088 2.535866 2.489050 2.492297 0.000000 2.387708 2.616564 1.517324 3.964953 3.109337 3.082230 0.000000 3.597897 3.423872 2.500101 4.767399 3.316945 4.103115 1.381998 0.000000 2.747460 3.423736 2.500115 4.753338 4.116906 3.277557 1.382169 2.415853 0.000000 4.715944 4.658689 3.782090 6.082463 4.449804 5.059356 2.393787 1.395023 2.789833 0.000000 4.103941 4.658341 3.781902 6.071226 5.073974 4.416006 2.393661 2.789584 1.394886 2.415949 0.000000 4.918064 5.166240 4.281227 6.637748 5.212523 5.189202 2.763904 2.415862 2.416013 1.394728 1.394878 0.000000 2.022224 2.179307 1.098853 2.806040 2.803505 3.482398 2.126131 2.601220 3.326501 3.968446 4.477351 4.731525 0.000000 3.253723 2.183017 2.811016 1.095513 2.804994 3.459308 4.250676 4.849157 5.242314 6.228877 6.539425 6.958544 2.590640 0.000000 3.974470 2.192183 3.538315 1.096108 2.708911 2.763186 4.795399 5.521941 5.534904 6.786967 6.797279 7.342728 3.796481 1.769178 0.000000 2.681105 2.196039 2.875971 1.095148 3.476402 2.717319 4.292038 5.303858 4.853546 6.587953 6.230920 6.981781 3.218034 1.771461 1.764138 0.000000 4.100105 2.186220 2.784764 2.818558 1.095661 3.462851 3.397535 3.307178 4.622154 4.512074 5.548307 5.502738 2.581171 2.674965 3.122604 3.843958 0.000000 4.190756 2.203154 2.870019 3.477548 1.094494 2.713034 2.847246 2.833153 3.732770 3.721073 4.444214 4.439251 3.245005 3.840827 3.697150 4.344427 1.774803 0.000000 4.636940 2.188098 3.520639 2.690455 1.096368 2.774434 4.139717 4.370909 5.023021 5.422639 5.960536 6.133049 3.785059 3.080739 2.428027 3.691661 1.767177 1.758080 0.000000 2.628793 2.200948 2.760669 2.795614 3.468190 1.095399 3.369476 4.604177 3.266699 5.528896 4.476471 5.476021 3.767032 3.785487 3.203078 2.575109 4.337256 3.727690 3.796156 0.000000 3.937057 2.187819 3.499858 2.670914 2.766456 1.096915 4.116328 5.016307 4.329298 5.951508 5.384843 6.110207 4.331682 3.708642 2.488094 2.953035 3.788007 3.080066 2.597107 1.763055 0.000000 3.446473 2.207936 2.850914 3.465454 2.713446 1.094568 2.821213 3.719585 2.791888 4.429457 3.684672 4.414649 3.845117 4.339070 3.736416 3.770421 3.723220 2.473092 3.087084 1.776319 1.755076 0.000000 0.971960 2.697622 1.960085 2.648542 4.073015 3.412590 3.210110 4.289829 3.712819 5.502788 5.065717 5.823085 2.169315 2.769963 3.705715 2.215961 4.223926 4.655375 4.793569 3.056658 4.221571 4.097413 0.000000 3.963638 3.482600 2.717018 4.641869 3.087950 4.483113 2.158424 1.085923 3.403971 2.147561 3.875460 3.395773 2.419850 4.509378 5.358281 5.320031 2.733943 2.777677 4.123217 5.095234 5.290508 4.268072 4.458112 0.000000 2.484805 3.491688 2.730831 4.627744 4.493840 3.041728 2.166606 3.408923 1.085667 3.875249 2.138697 3.390165 3.691925 5.248927 5.391452 4.501118 5.113993 4.274321 5.289139 2.685592 4.068599 2.725899 3.429190 4.315252 0.000000 5.671739 5.458985 4.652877 6.842098 5.012294 5.965944 3.380399 2.154360 3.875978 1.086145 3.400252 2.154087 4.666972 6.885856 7.502084 7.438902 4.917185 4.245570 5.936601 6.521251 6.791658 5.332591 6.396182 2.471058 4.961374 0.000000 4.751209 5.458127 4.652835 6.824181 5.973974 4.974208 3.380384 3.875710 2.154317 3.400071 1.086126 2.153987 5.424955 7.380275 7.518270 6.870040 6.535712 5.340175 6.791333 4.877846 5.889800 4.204589 5.718669 4.961581 2.457861 4.297031 0.000000 5.969356 6.218348 5.367295 7.705566 6.182862 6.160808 3.849972 3.400114 3.400190 2.153943 2.154060 1.086068 5.795682 8.033020 8.381239 8.052421 6.467079 5.333374 7.059735 6.441166 7.037462 5.310288 6.882239 4.291085 4.283215 2.480879 2.480654 0.000000 1.7800516 0.6175237 0.5663312 -9.89418 -9.89407 -9.89327 -9.88832 -9.88384 -9.87566 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-1.22417 -1.04487 1.92972 1.96658 -0.07833 -1.20744 0.39282 0.39485 -2.21196 0.10299 -0.09116 0.07621 0.10171 -0.04231 0.04322 0.02977 0.00548 -0.06021 -0.01834 0.02225 -0.03044 0.00253 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13227 0.85951 0.93955 0.91620 1.14616 1.06203 1.25969 0.35526 0.32986 0.45113 1.17440 0.81404 0.73079 0.45175 0.84678 0.86236 0.85624 -0.00919 -0.01489 -0.02771 1.17440 0.81391 0.73780 0.64557 0.90782 0.73565 0.92522 0.10584 0.04794 0.18840 1.17423 0.81424 0.72462 0.69994 0.87856 0.92368 0.91785 0.15789 0.23760 0.23757 1.17423 0.81425 0.72487 0.70246 0.93190 0.87011 0.91886 0.23881 0.14091 0.23078 1.17423 0.81424 0.72371 0.70292 0.92694 0.91926 0.87403 0.22770 0.21430 0.16637 1.17432 0.81388 0.75859 0.35181 0.89381 0.91201 0.81896 -0.13012 -0.14996 0.07713 1.17432 0.81401 0.75135 0.53000 0.92101 0.90720 0.82029 0.09854 0.17944 0.24837 1.17432 0.81397 0.75313 0.53169 0.92345 0.91868 0.80203 0.04554 0.20866 0.19091 1.17437 0.81410 0.75480 0.50943 0.91639 0.90629 0.80456 0.04822 0.14418 0.17961 1.17438 0.81408 0.75456 0.51515 0.91834 0.90131 0.80681 0.02915 0.10662 0.23153 1.17438 0.81413 0.75523 0.51635 0.93002 0.89075 0.80617 0.15701 0.02288 0.17879 0.52548 0.27077 0.51595 0.27102 0.51329 0.25470 0.51587 0.26689 0.51614 0.28159 0.51518 0.24103 0.51435 0.26933 0.51334 0.25477 0.51505 0.27657 0.51605 0.24755 0.49828 0.15411 0.52140 0.23726 0.51722 0.21430 0.52133 0.24913 0.52133 0.24899 0.52091 0.24805 -1.3823 -1.1929 0.3128 1.8525 -65.8916 -73.5619 -72.9757 -1.4626 -4.4033 -3.0443 4.9181 -2.7522 -2.1659 -1.4626 -4.4033 -3.0443 36.0258 4.4487 13.4547 13.2849 3.5214 -0.6770 -1.3387 3.1178 2.2021 -11.3144 -1978.7117 -574.6841 -384.1070 -31.2282 -33.6245 -18.1831 -10.1119 -17.0434 13.9545 -415.3142 -400.5309 -150.7995 5.4952 -9.4123 -3.7673 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 0 148.1171 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.521767 0.000000 1.477818 1.581496 0.000000 2.933318 1.555480 2.542636 0.000000 3.867012 1.550279 2.555566 2.522821 0.000000 3.054023 1.547725 2.581289 2.531373 2.537854 0.000000 2.401138 2.620877 1.523368 3.941353 3.132670 3.099699 0.000000 3.669228 3.463102 2.551555 4.798958 3.345237 4.125673 1.417184 0.000000 2.770792 3.482388 2.558567 4.782454 4.217648 3.355608 1.417737 2.440053 0.000000 4.799803 4.712069 3.855570 6.132646 4.510285 5.090489 2.461180 1.413438 2.823979 0.000000 4.148749 4.724785 3.856924 6.118127 5.190521 4.487776 2.457090 2.817544 1.412162 2.442862 0.000000 4.997103 5.236245 4.370430 6.699201 5.316312 5.244473 2.847102 2.449043 2.452605 1.413677 1.414726 0.000000 2.127039 2.173851 1.114367 2.741779 2.706910 3.510222 2.156673 2.665246 3.409511 4.057559 4.578120 4.843186 0.000000 3.164749 2.217086 2.725283 1.108448 2.846657 3.508049 4.194031 4.869516 5.226272 6.269793 6.548991 6.998662 2.463291 0.000000 3.994026 2.196409 3.509989 1.105161 2.694003 2.843141 4.788781 5.542268 5.608893 6.833328 6.886662 7.424118 3.699088 1.784130 0.000000 2.708892 2.221682 2.896652 1.106990 3.502014 2.726028 4.298267 5.374005 4.885758 6.665902 6.276593 7.054350 3.265801 1.801432 1.774736 0.000000 4.147763 2.211213 2.800959 2.775590 1.107822 3.514874 3.487977 3.445498 4.772213 4.688728 5.734674 5.705187 2.485499 2.649055 3.008258 3.837041 0.000000 4.216605 2.207009 2.827051 3.501718 1.103808 2.801051 2.821119 2.748060 3.818083 3.690579 4.544424 4.494598 3.092205 3.855577 3.730703 4.379800 1.790957 0.000000 4.695076 2.190980 3.524738 2.758957 1.105827 2.776011 4.148048 4.382297 5.098959 5.451348 6.043255 6.198286 3.719039 3.217199 2.466218 3.735442 1.787355 1.786740 0.000000 2.671093 2.196214 2.775158 2.832613 3.504347 1.105216 3.335263 4.590524 3.270049 5.517759 4.476989 5.474036 3.796652 3.805907 3.308020 2.583088 4.372703 3.791542 3.814120 0.000000 4.009114 2.191772 3.542082 2.718748 2.831649 1.106269 4.151565 5.058632 4.429131 6.006006 5.485854 6.193199 4.343621 3.781381 2.584344 2.933518 3.836515 3.221590 2.617730 1.792871 0.000000 3.540417 2.204467 2.900455 3.504837 2.751968 1.104087 2.844565 3.712611 2.893838 4.431229 3.770949 4.457736 3.867785 4.381086 3.811768 3.788463 3.791380 2.559400 3.064054 1.788613 1.788701 0.000000 0.989767 2.695814 2.023242 2.537745 4.081937 3.376301 3.266559 4.440557 3.750622 5.663503 5.136202 5.956309 2.360519 2.636397 3.605532 2.118016 4.251137 4.653985 4.796252 2.969851 4.151338 4.094855 0.000000 4.038702 3.518234 2.753928 4.673411 3.079940 4.500724 2.179806 1.097103 3.436007 2.174794 3.914445 3.439613 2.452172 4.541919 5.355363 5.403492 2.843962 2.621593 4.116228 5.089761 5.323335 4.249865 4.630223 0.000000 2.431387 3.541747 2.748614 4.630767 4.600018 3.160297 2.167975 3.426579 1.093738 3.917268 2.183116 3.446809 3.731889 5.184755 5.467745 4.490830 5.232892 4.397590 5.383399 2.723138 4.207596 2.907091 3.354185 4.333488 0.000000 5.765541 5.513727 4.727839 6.898692 5.063053 5.993613 3.450498 2.177246 3.919877 1.095971 3.438506 2.180327 4.751373 6.942659 7.542363 7.528064 5.094364 4.191259 5.956493 6.513499 6.841005 5.324423 6.579551 2.499366 5.013015 0.000000 4.785602 5.535106 4.732078 6.878186 6.115047 5.066490 3.446881 3.913593 2.174909 3.437260 1.096118 2.179442 5.531654 7.389626 7.630486 6.909705 6.735914 5.485216 6.899614 4.892593 6.015230 4.326991 5.761229 5.010414 2.513477 4.346430 0.000000 6.056394 6.297250 5.466371 7.778262 6.300593 6.222642 3.943043 3.443430 3.446140 2.181709 2.183296 1.095942 5.917466 8.086398 8.475669 8.132083 6.687847 5.408073 7.135861 6.445268 7.128609 5.360490 7.024414 4.345295 4.354453 2.515234 2.514339 0.000000 1.7321130 0.6048956 0.5510402 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5237 LenP2D= 18245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.02D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -502.998292543417 -503.090169787719 -0.091877244301 -503.285759752804 -0.195589965086 -503.290044513102 -0.004284760298 -503.294142983979 -0.004098470877 -503.294464112862 -0.000321128883 -503.294481666823 -0.000017553961 -503.294484064904 -0.000002398081 -503.294502379095 -0.000018314191 -503.294502557163 -0.000000178068 -503.294502530227 0.000000026937 -503.294502619228 -0.000000089001 -503.294502622413 -0.000000003185 -503.294502622439 -0.000000000026 -503.294502622446 -0.000000000007 -503.294502622461 -0.000000000016 -503.294502622 16 5.013170930808e+02 -2.610853932749e+03 8.862931350186e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.43838167e-01 -4.69342073e-01 1.23073029e-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 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 0.007504195 0.028860486 -0.005290794 0.003599441 -0.001939167 -0.021538479 -0.003593751 -0.016237771 0.006066149 0.004718058 0.001393821 0.008455973 0.000490995 -0.000761444 0.003236607 -0.001628410 0.000753492 -0.003031400 -0.041364659 0.004861350 0.006991365 0.009770570 -0.014377766 0.004696258 0.010559608 0.016058871 -0.013350507 0.006723777 -0.011432490 0.002948232 0.005371041 0.008019588 -0.005792453 0.013402522 -0.001557815 -0.003787583 -0.001519349 -0.014631802 0.004880704 -0.002861417 -0.004076428 0.008001814 -0.001711060 -0.002459281 -0.003976096 -0.001992004 0.007470229 -0.000269245 0.000061842 -0.005433845 0.006457086 0.006499432 0.000219353 -0.001085395 -0.005627725 -0.000620899 -0.003184063 0.000756313 0.006285026 0.002370423 -0.005779867 -0.002953005 -0.002817464 0.006614079 -0.000848909 -0.000814638 -0.012803324 0.005310683 0.007338643 -0.004608626 -0.003511575 0.003942684 -0.006274077 0.002925046 0.002829923 0.003741154 -0.005437101 0.001774427 0.003230175 0.004893374 -0.003421561 0.006721066 -0.000772022 -0.001630611 0.041364659 0.008589505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.304869033913 -503.304897609610 -0.000028575697 -503.304897549392 0.000000060218 -503.304901399643 -0.000003850250 -503.304901350975 0.000000048668 -503.304901580984 -0.000000230010 -503.304901639819 -0.000000058835 -503.304901644869 -0.000000005050 -503.304901644954 -0.000000000085 -503.304901644989 -0.000000000035 -503.304901644983 0.000000000005 -503.304901645 11 5.005919091595e+02 -2.592711496669e+03 8.776547326907e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O 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 -18.756131 -9.951097 -9.916866 -9.906977 -9.901106 -9.900081 -9.900028 -9.898978 -9.893798 -9.890659 -9.882056 -9.874378 -0.924900 -0.771312 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1.046259 1.064923 1.075042 1.082948 1.099090 1.120253 1.154770 1.160622 1.170851 1.193887 1.220685 1.252200 1.259443 1.308298 1.334367 1.369578 1.388258 1.506706 1.730615 22.332254 22.498711 22.562356 22.566054 22.635399 22.639880 22.648527 22.670461 22.686320 22.698009 22.790039 41.533040 29.118099 15.959377 15.960799 15.954492 15.955793 15.955054 15.955899 15.955846 15.954432 15.956470 15.956367 15.956308 2.505774 1.503302 1.416084 1.578575 1.603406 1.357651 1.328411 1.609331 1.437741 1.479426 1.401614 1.245764 1.283059 1.015506 1.292721 1.130448 1.167869 1.315855 1.241304 1.182885 1.085828 1.135482 1.084170 1.067270 1.232076 1.460837 1.369215 1.326533 1.452973 1.809812 1.609340 1.323906 1.602849 1.441807 1.386877 1.455058 1.403653 1.139494 1.403690 1.238106 1.234365 1.183135 1.111060 1.211029 1.313812 1.049396 1.076956 1.381141 1.249440 1.118186 1.245850 1.020988 1.294000 1.422726 1.459472 1.239398 1.374416 1.529479 1.402286 1.220228 1.235082 1.245052 1.285449 1.148415 1.346371 1.500578 1.317881 1.751623 1.607133 1.486148 1.968782 1.745002 1.941994 1.590105 1.495374 1.598615 1.874094 2.210288 2.110786 2.202928 1.715334 2.012422 2.301760 1.997931 2.110056 2.110509 1.920465 2.035283 1.581772 2.036139 2.385728 2.866590 2.202924 2.153194 2.146433 1.938253 2.689186 2.436862 2.609505 2.755873 2.838534 2.785344 2.945468 2.966567 3.003635 3.075611 3.018894 3.111708 2.856962 3.009467 3.000686 2.729499 2.728423 2.669873 2.712243 2.594580 2.593418 2.692955 2.710699 2.618121 2.703838 2.782702 2.666073 2.876427 2.862984 3.009469 2.948741 4.887328 57.408391 57.415627 57.406705 57.406064 57.398986 57.398671 57.397178 57.375433 57.391923 57.397816 57.382881 105.847950 5.005919091596D+02 PT1145S 2017-07-11T18:04:08.000+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 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 -0.451661 0.315442 -0.282548 -0.766189 -0.747170 -0.743697 0.479582 -0.444533 -0.362411 -0.251949 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75613 -9.95110 -9.91687 -9.90698 -9.90111 -9.90008 -9.90003 -9.89898 -9.89380 -9.89066 -9.88206 -9.87438 -0.92490 -0.77131 -0.73933 -0.68313 -0.66715 -0.61924 -0.61289 -0.60407 -0.54019 -0.52391 -0.48797 -0.45071 -0.44812 -0.41508 -0.40704 -0.38851 -0.38536 -0.37410 -0.36491 -0.36341 -0.33928 -0.33614 -0.32106 -0.31813 -0.30665 -0.30394 -0.29371 -0.28666 -0.28007 -0.26793 -0.22193 -0.21746 -0.20879 -0.03316 -0.03043 0.04078 0.08277 0.09504 0.09982 0.10656 0.11682 0.12453 0.12760 0.13773 0.13938 0.14817 0.15324 0.15736 0.16293 0.17069 0.17755 0.18302 0.18944 0.19603 0.20682 0.21685 0.22234 0.23298 0.25353 0.25454 0.27433 0.28217 0.28648 0.29583 0.29594 0.30760 0.33412 0.33809 0.34561 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6PY 6PZ 13 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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 1.13236 0.85944 0.94344 0.93011 1.09899 1.03698 1.29926 0.33063 0.34063 0.49351 1.17443 0.81404 0.72991 0.46514 0.83775 0.85782 0.85204 0.00251 -0.01176 -0.02756 1.17448 0.81391 0.73598 0.65981 0.89817 0.72446 0.91082 0.09301 0.05532 0.18758 1.17427 0.81426 0.72287 0.71307 0.87606 0.91426 0.90934 0.16454 0.24039 0.23418 1.17426 0.81427 0.72330 0.71138 0.92863 0.86220 0.91377 0.24559 0.13764 0.22549 1.17425 0.81427 0.72298 0.71118 0.92354 0.91419 0.87032 0.22088 0.20984 0.16216 1.17439 0.81393 0.75641 0.39961 0.88515 0.90091 0.80085 -0.12685 -0.15343 0.09687 1.17438 0.81404 0.75106 0.55108 0.90822 0.89886 0.80765 0.09308 0.18043 0.25034 1.17439 0.81401 0.75322 0.55465 0.91169 0.91726 0.78336 0.04419 0.20515 0.19491 1.17441 0.81414 0.75449 0.52226 0.90525 0.90427 0.79552 0.04978 0.13135 0.18826 1.17441 0.81413 0.75403 0.52884 0.90714 0.90153 0.79598 0.03325 0.09716 0.23541 1.17442 0.81417 0.75490 0.53430 0.92154 0.88655 0.79426 0.15233 0.01568 0.19312 0.51671 0.28463 0.51076 0.27410 0.51011 0.25792 0.51174 0.27690 0.51085 0.28916 0.51144 0.24130 0.51036 0.27611 0.50921 0.26576 0.51072 0.28481 0.51105 0.25576 0.48963 0.16754 0.51705 0.25242 0.51288 0.22446 0.51653 0.25988 0.51641 0.26060 0.51622 0.25772 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 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 -0.465340 0.305682 -0.253539 -0.763232 -0.736546 -0.723613 0.452156 -0.429148 -0.352818 -0.239734 -0.241862 -0.241284 0.198661 0.215138 0.231973 0.211362 0.199996 0.247265 0.213528 0.225028 0.204478 0.233193 0.342832 0.230526 0.262659 0.223593 0.222982 0.226063 0.00000 -6.34599993e-01 -4.78444619e-01 -1.45902292e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6130 -1.2161 -0.0037 2.0201 -64.9484 -73.0655 -74.7928 -1.6690 -4.1451 -3.4858 5.9872 -2.1299 -3.8573 -1.6690 -4.1451 -3.4858 34.1699 5.6162 11.2685 12.1388 4.5939 -1.1843 -1.4186 0.8739 1.9334 -10.4142 -2014.8323 -592.1401 -392.1430 -37.0756 -33.5574 -23.9883 -12.9668 -6.3391 7.6434 -420.6059 -412.5160 -159.2282 4.3578 -7.8391 -1.8658 0 -503.3049016 7.424E-9 6.69E-5 4.4513296,-1.5835393,-2.8677903,-1.2408357,-3.081764,-2.5916227 C01 [X(C11H16O1)] -0.6346 -0.4784446 -0.001459 @ 0.000091176 -0.000226955 -0.000013005 0.000121528 0.000009482 0.000040786 -0.000329285 0.000300217 -0.000003079 0.000065596 -0.000100622 0.000025865 -0.000015971 0.000008480 -0.000073762 -0.000051780 0.000043350 -0.000124040 0.000050663 -0.000000348 -0.000008692 0.000116356 -0.000023104 -0.000022885 0.000029155 -0.000021469 -0.000008700 -0.000050359 -0.000041007 0.000018820 0.000047342 -0.000024100 0.000003610 -0.000006441 0.000043409 -0.000028109 0.000036487 -0.000065628 0.000016517 0.000003416 0.000025242 0.000017856 -0.000031098 0.000030911 -0.000027894 -0.000050047 0.000047846 0.000024691 -0.000001789 -0.000027148 0.000015437 0.000024011 0.000009092 0.000023642 -0.000040830 0.000018712 -0.000002281 0.000024189 0.000009461 0.000027076 -0.000013205 -0.000008976 0.000027984 0.000032425 0.000008325 0.000034981 -0.000029553 0.000027987 0.000028885 -0.000029839 -0.000036761 -0.000006703 -0.000008256 0.000012917 0.000026153 -0.000002500 -0.000025648 -0.000012572 -0.000002800 0.000015902 0.000001525 0.000021409 -0.000009565 -0.000002106 148.1171 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000138060 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15418.inp" -scrdir="/scratch/" chk=000138060-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 000138060 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 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 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 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 (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| 0.000335 0.000070 0.010046 0.003189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.696593e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.1599622908 152 352 152 45 45 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 28 28 28 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 0 148.1171 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.521767 0.000000 1.477818 1.581495 0.000000 2.933318 1.555481 2.542636 0.000000 3.867012 1.550280 2.555565 2.522822 0.000000 3.054023 1.547725 2.581289 2.531373 2.537854 0.000000 2.401137 2.620876 1.523368 3.941354 3.132670 3.099698 0.000000 3.669228 3.463102 2.551555 4.798958 3.345237 4.125672 1.417185 0.000000 2.770793 3.482388 2.558567 4.782455 4.217648 3.355607 1.417736 2.440053 0.000000 4.799803 4.712069 3.855570 6.132647 4.510285 5.090489 2.461181 1.413438 2.823979 0.000000 4.148749 4.724785 3.856924 6.118128 5.190521 4.487775 2.457090 2.817544 1.412161 2.442862 0.000000 4.997103 5.236245 4.370430 6.699202 5.316312 5.244473 2.847103 2.449043 2.452605 1.413677 1.414727 0.000000 2.127038 2.173851 1.114368 2.741779 2.706910 3.510222 2.156673 2.665246 3.409511 4.057559 4.578120 4.843187 0.000000 3.164748 2.217086 2.725282 1.108448 2.846658 3.508049 4.194030 4.869516 5.226272 6.269793 6.548991 6.998662 2.463291 0.000000 3.994026 2.196409 3.509989 1.105162 2.694003 2.843142 4.788781 5.542268 5.608893 6.833328 6.886663 7.424118 3.699088 1.784131 0.000000 2.708892 2.221682 2.896652 1.106990 3.502014 2.726028 4.298266 5.374005 4.885758 6.665902 6.276593 7.054350 3.265801 1.801431 1.774736 0.000000 4.147763 2.211214 2.800958 2.775590 1.107823 3.514874 3.487977 3.445498 4.772213 4.688728 5.734674 5.705188 2.485499 2.649055 3.008258 3.837041 0.000000 4.216605 2.207009 2.827051 3.501719 1.103807 2.801051 2.821119 2.748060 3.818083 3.690579 4.544424 4.494598 3.092205 3.855578 3.730703 4.379800 1.790957 0.000000 4.695076 2.190981 3.524737 2.758958 1.105826 2.776011 4.148047 4.382297 5.098959 5.451348 6.043255 6.198286 3.719038 3.217199 2.466218 3.735441 1.787355 1.786739 0.000000 2.671093 2.196214 2.775158 2.832613 3.504347 1.105216 3.335263 4.590524 3.270049 5.517759 4.476989 5.474036 3.796652 3.805907 3.308021 2.583088 4.372703 3.791542 3.814120 0.000000 4.009113 2.191772 3.542081 2.718748 2.831649 1.106269 4.151565 5.058631 4.429131 6.006005 5.485853 6.193199 4.343621 3.781381 2.584344 2.933518 3.836515 3.221590 2.617730 1.792870 0.000000 3.540417 2.204467 2.900455 3.504838 2.751968 1.104087 2.844565 3.712610 2.893838 4.431228 3.770949 4.457736 3.867785 4.381086 3.811769 3.788463 3.791380 2.559400 3.064054 1.788614 1.788701 0.000000 0.989768 2.695814 2.023243 2.537745 4.081937 3.376301 3.266559 4.440557 3.750623 5.663504 5.136203 5.956310 2.360520 2.636396 3.605533 2.118016 4.251138 4.653985 4.796252 2.969852 4.151338 4.094855 0.000000 4.038701 3.518233 2.753928 4.673412 3.079939 4.500724 2.179806 1.097103 3.436007 2.174794 3.914445 3.439613 2.452172 4.541919 5.355363 5.403492 2.843962 2.621593 4.116227 5.089760 5.323334 4.249865 4.630223 0.000000 2.431387 3.541746 2.748614 4.630768 4.600018 3.160297 2.167975 3.426579 1.093738 3.917268 2.183115 3.446809 3.731889 5.184754 5.467746 4.490830 5.232892 4.397590 5.383399 2.723139 4.207595 2.907091 3.354185 4.333488 0.000000 5.765541 5.513727 4.727839 6.898693 5.063053 5.993613 3.450499 2.177246 3.919877 1.095971 3.438506 2.180327 4.751373 6.942659 7.542364 7.528064 5.094364 4.191259 5.956493 6.513499 6.841004 5.324423 6.579552 2.499366 5.013015 0.000000 4.785602 5.535105 4.732077 6.878186 6.115046 5.066489 3.446881 3.913592 2.174908 3.437260 1.096117 2.179442 5.531654 7.389625 7.630486 6.909705 6.735914 5.485216 6.899614 4.892593 6.015229 4.326990 5.761229 5.010413 2.513477 4.346430 0.000000 6.056394 6.297250 5.466371 7.778263 6.300593 6.222642 3.943043 3.443430 3.446140 2.181709 2.183296 1.095942 5.917466 8.086398 8.475670 8.132083 6.687847 5.408073 7.135861 6.445268 7.128609 5.360489 7.024414 4.345295 4.354452 2.515234 2.514339 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,7,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:28OCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s7;s7;s8;s9;s10s11;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s1;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7321132 0.6048956 0.5510402 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= 5460 NPrTT= 27328 LenC2= 5237 LenP2D= 18245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.02D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.029570071190 -503.112710329877 -0.083140258687 -503.294751764698 -0.182041434821 -503.300060699053 -0.005308934354 -503.304561931419 -0.004501232367 -503.304856292053 -0.000294360634 -503.304876280450 -0.000019988396 -503.304879282332 -0.000003001883 -503.304895982722 -0.000016700390 -503.304896076744 -0.000000094022 -503.304896109322 -0.000000032578 -503.304896200246 -0.000000090923 -503.304896203277 -0.000000003031 -503.304896203311 -0.000000000034 -503.304896203332 -0.000000000021 -503.304896203324 0.000000000008 -503.304896203 16 5.005919377254e+02 -2.592711507554e+03 8.776547113343e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 939524096 MDV= 871823093 LenX= 871823093 LenY= 871799548 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 2.10D+02 7.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 4.11D+01 1.08D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.34D-01 5.81D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 2.35D-05 7.21D-04. 38 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 4.47D-09 8.07D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 4.13D-13 6.02D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 2.84D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 378 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.210 4.099 114.248 10.570 -11.987 87.446 244.178 11.395 220.491 28.224 -35.168 148.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1227.800S 2017-07-11T18:09:32.000+02:00 -18.75613 -9.95110 -9.91686 -9.90698 -9.90111 -9.90008 -9.90003 -9.89898 -9.89380 -9.89066 -9.88206 -9.87437 -0.92490 -0.77131 -0.73933 -0.68313 -0.66716 -0.61925 -0.61289 -0.60407 -0.54019 -0.52391 -0.48797 -0.45071 -0.44812 -0.41508 -0.40704 -0.38851 -0.38536 -0.37410 -0.36491 -0.36341 -0.33928 -0.33614 -0.32106 -0.31813 -0.30665 -0.30394 -0.29371 -0.28666 -0.28007 -0.26793 -0.22193 -0.21746 -0.20879 -0.03316 -0.03043 0.04078 0.08277 0.09504 0.09982 0.10656 0.11683 0.12453 0.12760 0.13773 0.13938 0.14817 0.15324 0.15736 0.16293 0.17069 0.17755 0.18302 0.18944 0.19603 0.20682 0.21685 0.22234 0.23298 0.25353 0.25454 0.27433 0.28217 0.28648 0.29583 0.29593 0.30760 0.33412 0.33809 0.34561 0.35398 0.36108 0.36519 0.37509 0.37903 0.38343 0.39474 0.40059 0.41120 0.41929 0.42376 0.43072 0.44762 0.45861 0.49032 0.49529 0.51372 0.52440 0.53895 0.58494 0.59501 0.60842 0.62057 0.63734 0.65038 0.66986 0.68523 0.72354 0.75131 0.79346 0.81200 0.86665 0.89895 0.91850 0.92829 0.94795 0.97236 0.97578 0.98463 1.02985 1.04626 1.06492 1.07504 1.08294 1.09909 1.12025 1.15477 1.16062 1.17085 1.19389 1.22068 1.25220 1.25944 1.30830 1.33437 1.36958 1.38826 1.50670 1.73061 22.33225 22.49871 22.56236 22.56605 22.63540 22.63988 22.64853 22.67046 22.68632 22.69801 22.79004 41.53304 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 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 -0.465337 0.305754 -0.253581 -0.763256 -0.736558 -0.723593 0.452175 -0.429171 -0.352801 -0.239735 -0.241859 -0.241284 0.198662 0.215141 0.231972 0.211360 0.199995 0.247268 0.213531 0.225017 0.204466 0.233182 0.342829 0.230528 0.262659 0.223594 0.222981 0.226063 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.122508 0.305754 -0.054919 -0.104783 -0.075765 -0.060928 0.452175 -0.198643 -0.090143 -0.016141 -0.018878 -0.015222 0.00000 -6.34775964e-01 4.78149704e-01 8.96810203e-03 1.50210007e+02 4.09942942e+00 1.14248368e+02 1.05704295e+01 -1.19867508e+01 8.74455288e+01 -14.0966 -0.0002 0.0004 0.0006 5.2860 11.4208 48.3126 80.4428 94.2840 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 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 47.9544 80.4019 94.2687 200.6600 212.6061 243.9029 249.4927 257.0982 266.9832 277.5891 300.0215 353.7342 373.1254 385.1898 405.9526 420.0113 523.2142 535.8025 616.6488 628.5635 706.2432 730.1671 782.2695 811.9494 856.2222 885.8527 924.0249 929.3144 932.0027 945.8997 976.2467 977.1765 990.6960 995.8613 1018.3366 1026.1318 1030.2188 1083.4671 1148.5034 1171.2527 1187.0670 1190.7159 1222.7666 1225.5084 1241.1865 1311.2250 1322.8930 1366.5194 1371.8837 1376.9709 1388.8991 1401.4546 1438.8969 1457.3214 1468.3477 1471.5489 1479.0257 1484.7598 1491.2254 1501.0842 1593.3384 1615.4933 2921.9935 2959.7478 2970.2616 2978.6356 3050.7782 3060.0975 3065.7920 3072.0449 3083.0678 3085.3446 3115.4339 3125.5667 3139.2785 3156.7504 3172.5977 3574.0873 3.1621 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