Gaussian 09 GINC-KIMIK2120 CBGUSER 000157071 EM64L-G09RevD.01 31-Aug-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 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,19,15,17,16,13,12,11,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s8;s9s11;s5;s1s8;s9;s6;s7;s10s14;s13s15;s16;s17s20;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20458.inp" -scrdir="/scratch/" chk=000157071.chk nprocshared=8 mem=21GB #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 000157071 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 14 33 3 4 8 5 9 6 10 7 13 7 16 17 11 14 12 15 18 22 12 23 24 19 25 18 19 26 20 27 21 28 29 30 21 31 32 1.3651 0.9725 1.4165 1.4176 1.4251 1.4174 1.4252 1.4343 1.4189 1.4343 1.4188 1.4238 1.4214 1.4216 1.3964 1.3958 1.3963 1.396 1.3937 1.0866 1.3886 1.0879 1.0882 1.3938 1.0867 1.3838 1.3837 1.0878 1.3934 1.0869 1.3933 1.0869 1.0867 1.0861 1.3781 1.0857 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 11 3 3 12 4 4 18 8 8 12 9 9 11 5 5 19 1 1 8 9 9 19 6 6 20 7 7 21 10 10 14 13 13 15 16 16 21 17 17 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 4 8 8 5 9 9 6 10 10 7 13 13 7 16 16 6 17 17 11 14 14 12 15 15 18 22 22 12 23 23 11 24 24 19 25 25 8 18 18 19 26 26 20 27 27 21 28 28 14 29 29 15 30 30 21 31 31 20 32 32 109.4369 120.4925 119.1933 120.3142 120.5039 119.1816 120.3145 119.5683 116.7863 123.6454 119.566 116.7921 123.6419 119.9308 122.372 117.6973 119.9385 122.3729 117.6886 120.2966 120.3908 119.3126 120.3045 120.3839 119.3116 122.6072 121.4526 115.9401 120.5182 121.6373 117.8445 120.5058 120.8763 118.6179 122.6097 121.478 115.9123 122.0968 117.8373 120.0659 120.0693 121.0628 118.8679 122.9305 121.3692 115.7004 122.9335 121.3596 115.7068 119.8356 119.056 121.1084 119.8305 120.0016 120.1679 119.379 120.1848 120.4362 119.3712 120.1871 120.4417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 33 33 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 13 13 3 3 7 7 4 4 16 16 4 4 7 7 5 5 6 6 2 2 14 14 2 2 11 11 3 3 15 15 3 3 12 12 4 4 22 22 8 8 23 23 5 5 25 25 1 1 8 8 9 9 26 26 6 6 27 27 7 7 28 28 16 16 31 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 14 14 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 13 13 13 13 7 7 7 7 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 12 12 12 12 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 18 5 9 5 9 6 10 6 10 11 14 11 14 7 13 7 13 12 15 12 15 7 16 7 16 18 22 18 22 6 17 6 17 19 25 19 25 5 17 5 17 20 27 20 27 21 28 21 28 12 23 12 23 1 18 1 18 11 24 11 24 19 26 19 26 14 29 14 29 9 24 9 24 15 30 15 30 10 29 10 29 13 30 13 30 21 31 21 31 20 32 20 32 17 32 17 32 179.9941 -0.0067 -0.0048 179.9813 -179.9907 -0.0047 0.0094 -179.9675 179.9953 0.0183 0.0001 179.9621 -179.9859 -0.0239 -0.0047 179.9769 -179.9905 -0.009 0.0093 -179.9763 179.9954 0.0098 -0.0047 179.9952 179.9705 -0.0295 0.0008 179.9869 -179.9751 0.011 0.0093 -179.9955 -179.9709 0.0243 -0.0008 -179.9931 179.9799 -0.0124 -0.0046 179.9999 179.9954 0.0 179.9901 -0.0003 -0.01 179.9997 -179.9952 0.0174 0.0002 -179.9873 0.0 179.9939 -179.9624 0.0316 -179.9913 0.0096 -0.029 179.9719 -0.0093 -179.997 179.9764 -0.0112 -0.0002 179.9913 -179.986 0.0055 -0.0151 179.9912 179.9982 0.0044 0.0047 179.9926 -179.9895 -0.0016 0.0103 -179.9912 -179.9971 0.0015 -179.9896 0.004 0.0096 -179.9968 -0.0096 179.9919 179.9987 0.0002 0.0197 -179.9979 -179.9894 -0.007 0.0094 179.9923 179.9975 -0.0195 -0.0188 179.9983 179.9988 0.0159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 59130 LenC2= 10271 LenP2D= 34299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 2.57D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01716 0.01724 0.01764 0.01781 0.01795 0.01829 0.01836 0.01864 0.01939 0.01983 0.01988 0.01989 0.01994 0.01999 0.02003 0.02013 0.02015 0.02153 0.02159 0.02173 0.02194 0.02198 0.02201 0.02206 0.02208 0.02238 0.02247 0.02248 0.02248 0.02301 0.12769 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16154 0.16596 0.21999 0.22085 0.22350 0.22556 0.23022 0.23389 0.23948 0.24518 0.24713 0.24923 0.24997 0.25000 0.25111 0.25379 0.32766 0.34951 0.35061 0.35076 0.35096 0.35176 0.35191 0.35202 0.35272 0.35286 0.35319 0.35357 0.36005 0.36171 0.37773 0.39126 0.39738 0.40411 0.40737 0.41202 0.41743 0.41975 0.42552 0.44438 0.44856 0.45183 0.45258 0.45377 0.45836 0.45893 0.46173 0.46986 0.47666 0.47818 0.49157 0.52568 0.53267 RFO step: Lambda=-2.05088275D-06. 1 2 0.00059858 0.00000030 0.00000025 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.65551 1.86912 2.73530 2.72336 2.72702 2.72396 2.73199 2.78364 2.67826 2.78849 2.68102 2.71807 2.69758 2.69664 2.72690 2.69416 2.73099 2.68713 2.66346 2.06509 2.60892 2.06573 2.07168 2.66931 2.06556 2.65934 2.65385 2.07135 2.64861 2.06626 2.64879 2.06590 2.07425 2.07012 2.68207 2.07018 2.06987 1.93580 2.10315 2.07810 2.10193 2.10576 2.08707 2.09036 2.08530 2.06045 2.13743 2.08249 2.06655 2.13414 2.09504 2.11946 2.06868 2.09463 2.11789 2.07066 2.09769 2.07526 2.11023 2.08458 2.08873 2.10988 2.12870 2.09954 2.05495 2.10358 2.06130 2.11831 2.11535 2.06513 2.10270 2.12172 2.09799 2.06348 2.03766 2.13883 2.10670 2.09800 2.07994 2.10525 2.12594 2.09199 2.06526 2.12618 2.09064 2.06637 2.09332 2.09034 2.09952 2.10102 2.08620 2.09597 2.08845 2.09535 2.09938 2.08646 2.09656 2.10017 3.14155 -0.00003 -0.00001 3.14155 -3.14155 0.00000 0.00009 -3.14150 -3.14156 0.00004 -0.00005 3.14154 -3.14159 0.00000 -0.00007 3.14150 3.14156 -0.00006 0.00004 -3.14154 -3.14159 0.00002 -0.00009 3.14150 3.14151 -0.00009 -0.00004 3.14152 3.14156 -0.00008 0.00007 -3.14151 -3.14150 0.00011 0.00005 -3.14152 -3.14156 0.00005 0.00001 3.14158 -3.14158 0.00000 3.14159 -0.00002 -0.00001 3.14157 3.14159 0.00001 0.00001 -3.14157 0.00005 -3.14157 -3.14154 0.00003 3.14158 -0.00003 -0.00002 3.14155 -0.00005 3.14157 3.14154 -0.00004 0.00003 -3.14159 -3.14155 0.00001 0.00000 3.14158 -3.14155 0.00002 0.00000 3.14157 -3.14157 0.00000 -0.00001 -3.14159 3.14156 -0.00002 -3.14158 0.00003 0.00003 -3.14154 -0.00003 3.14155 3.14159 -0.00001 0.00002 3.14159 -3.14156 0.00001 0.00000 -3.14159 3.14158 -0.00001 -0.00001 3.14157 -3.14159 0.00000 0.00034 -0.00022 -0.00007 0.00002 -0.00015 -0.00011 -0.00010 -0.00002 0.00000 0.00006 0.00010 -0.00020 0.00017 0.00023 -0.00001 -0.00029 -0.00002 -0.00009 0.00016 -0.00004 0.00003 -0.00002 -0.00004 0.00005 -0.00007 -0.00011 -0.00005 -0.00003 -0.00007 -0.00005 -0.00005 -0.00010 -0.00008 -0.00006 -0.00011 -0.00004 -0.00003 -0.00027 0.00000 -0.00005 0.00004 0.00003 -0.00010 0.00006 -0.00006 -0.00003 0.00008 -0.00004 -0.00011 0.00015 0.00005 -0.00006 0.00001 0.00001 0.00005 -0.00006 0.00019 -0.00001 -0.00018 0.00019 0.00007 -0.00025 -0.00008 0.00014 -0.00006 -0.00012 0.00006 0.00007 -0.00011 0.00002 0.00009 0.00006 0.00009 -0.00014 0.00008 -0.00019 0.00012 -0.00002 0.00007 -0.00005 0.00001 0.00007 -0.00008 0.00002 0.00007 -0.00009 -0.00005 -0.00009 0.00013 -0.00005 0.00001 0.00003 0.00001 0.00005 -0.00006 0.00001 0.00006 -0.00007 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 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0.00024 0.00055 -0.00079 0.00016 -0.00067 0.00051 -0.00013 0.00033 -0.00020 -0.00002 0.00035 -0.00033 0.00004 0.00039 -0.00043 -0.00021 -0.00053 0.00075 -0.00017 0.00001 0.00016 0.00001 0.00040 -0.00041 0.00003 0.00045 -0.00048 0.00002 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00004 0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00005 -0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00004 0.00002 0.00001 0.00004 0.00000 0.00004 -0.00002 -0.00001 -0.00005 -0.00005 -0.00003 -0.00005 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 2.65647 1.86876 2.73515 2.72341 2.72652 2.72362 2.73164 2.78376 2.67819 2.78882 2.68121 2.71748 2.69802 2.69721 2.72707 2.69356 2.73115 2.68692 2.66393 2.06498 2.60888 2.06568 2.07158 2.66946 2.06537 2.65900 2.65374 2.07125 2.64841 2.06610 2.64863 2.06563 2.07401 2.06997 2.68190 2.07008 2.06978 1.93408 2.10321 2.07786 2.10212 2.10598 2.08665 2.09055 2.08498 2.06049 2.13772 2.08223 2.06619 2.13476 2.09528 2.11913 2.06877 2.09469 2.11798 2.07051 2.09852 2.07503 2.10963 2.08536 2.08895 2.10888 2.12841 2.10028 2.05449 2.10301 2.06119 2.11898 2.11497 2.06485 2.10337 2.12196 2.09853 2.06270 2.03782 2.13815 2.10721 2.09787 2.08026 2.10505 2.12592 2.09234 2.06493 2.12622 2.09103 2.06594 2.09311 2.08980 2.10027 2.10085 2.08621 2.09613 2.08846 2.09575 2.09897 2.08649 2.09701 2.09969 3.14157 -0.00002 0.00000 3.14158 -3.14158 0.00000 0.00005 -3.14155 -3.14155 0.00003 -0.00002 3.14157 3.14159 -0.00001 -0.00006 3.14155 3.14155 -0.00003 0.00002 -3.14156 -3.14159 0.00001 -0.00005 3.14151 3.14155 -0.00007 -0.00003 3.14156 3.14156 -0.00004 0.00006 -3.14151 -3.14155 0.00007 0.00002 -3.14156 -3.14156 0.00004 0.00000 3.14157 -3.14157 0.00000 -3.14158 0.00000 -0.00001 3.14156 3.14158 0.00000 0.00001 -3.14157 0.00002 -3.14158 -3.14157 0.00002 3.14158 -0.00002 -0.00002 3.14157 -0.00002 3.14157 3.14156 -0.00003 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14159 -3.14158 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -3.14158 0.00002 0.00002 -3.14157 -0.00001 3.14158 3.14158 -0.00001 0.00001 3.14159 -3.14157 0.00002 -0.00001 -3.14159 3.14157 -0.00001 0.00000 3.14158 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000075 0.003192 0.000599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.992581e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 14 33 3 4 8 5 9 6 10 7 13 7 16 17 11 14 12 15 18 22 12 23 24 19 25 18 19 26 20 27 21 28 29 30 21 31 32 1.4052 0.9891 1.4475 1.4411 1.4431 1.4415 1.4457 1.473 1.4173 1.4756 1.4187 1.4383 1.4275 1.427 1.443 1.4257 1.4452 1.422 1.4094 1.0928 1.3806 1.0931 1.0963 1.4125 1.093 1.4073 1.4044 1.0961 1.4016 1.0934 1.4017 1.0932 1.0976 1.0955 1.4193 1.0955 1.0953 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 5 5 6 2 2 11 3 3 12 4 4 18 8 8 12 9 9 11 5 5 19 1 1 8 9 9 19 6 6 20 7 7 21 10 10 14 13 13 15 16 16 21 17 17 20 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 4 8 8 5 9 9 6 10 10 7 13 13 7 16 16 6 17 17 11 14 14 12 15 15 18 22 22 12 23 23 11 24 24 19 25 25 8 18 18 19 26 26 20 27 27 21 28 28 14 29 29 15 30 30 21 31 31 20 32 32 110.9129 120.5015 119.0666 120.4319 120.6512 119.5802 119.7686 119.4787 118.0553 122.466 119.3178 118.4049 122.2773 120.0371 121.4364 118.5265 120.0137 121.346 118.6403 120.1888 118.9038 120.9074 119.4374 119.6752 120.8874 121.9653 120.2949 117.7398 120.5261 118.1039 121.37 121.2009 118.3233 120.4758 121.5654 120.2058 118.2288 116.7492 122.5457 120.7051 120.2065 119.1715 120.622 121.8072 119.8624 118.3304 121.8211 119.7848 118.3941 119.9386 119.7675 120.2939 120.3795 119.5304 120.0902 119.6594 120.0548 120.2858 119.5454 120.124 120.3306 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 33 33 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 13 13 3 3 7 7 4 4 16 16 4 4 7 7 5 5 6 6 2 2 14 14 2 2 11 11 3 3 15 15 3 3 12 12 4 4 22 22 8 8 23 23 5 5 25 25 1 1 8 8 9 9 26 26 6 6 27 27 7 7 28 28 16 16 31 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 14 14 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 13 13 13 13 7 7 7 7 16 16 16 16 17 17 17 17 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 18 18 18 18 12 12 12 12 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 18 5 9 5 9 6 10 6 10 11 14 11 14 7 13 7 13 12 15 12 15 7 16 7 16 18 22 18 22 6 17 6 17 19 25 19 25 5 17 5 17 20 27 20 27 21 28 21 28 12 23 12 23 1 18 1 18 11 24 11 24 19 26 19 26 14 29 14 29 9 24 9 24 15 30 15 30 10 29 10 29 13 30 13 30 21 31 21 31 20 32 20 32 17 32 17 179.9974 -0.0015 -0.0006 179.9973 -179.9977 0.0002 0.0051 -179.9949 -179.9978 0.0022 -0.0028 179.9969 180.0001 -0.0002 -0.004 179.9947 179.9981 -0.0032 0.0025 -179.9969 -179.9996 0.001 -0.005 179.9946 179.995 -0.0054 -0.0021 179.9956 179.9979 -0.0044 0.0041 -179.995 -179.9945 0.0064 0.0029 -179.9956 -179.9984 0.0031 0.0004 179.9995 -179.9992 -0.0001 -180.0003 -0.0012 -0.0007 179.9984 179.9996 0.0003 0.0005 -179.9988 0.0027 -179.9986 -179.9969 0.0017 179.9992 -0.0019 -0.0011 179.9978 -0.0027 179.9985 179.9967 -0.0021 0.0017 -179.9999 -179.9977 0.0007 0.0001 -180.001 -179.9977 0.0012 0.0 -180.0012 -179.9986 0.0002 -0.0003 180.0001 179.9982 -0.0014 -179.9992 0.0019 0.002 -179.997 -0.002 179.9976 179.9996 -0.0008 0.0011 180.0 -179.998 0.0009 -0.0001 -179.9996 179.9992 -0.0003 -0.0007 179.9988 -179.9996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 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2.862205 0.000000 3.742486 2.450882 3.783998 1.417274 4.330177 2.533743 3.831862 2.838666 4.950764 0.000000 2.799425 2.501803 2.871966 3.821234 4.313201 5.018776 5.212657 1.443016 2.462058 4.281680 0.000000 4.180007 2.870498 2.496455 4.311517 3.813878 5.208377 5.013921 2.451959 1.445179 5.121573 1.380582 0.000000 7.357745 3.789822 2.456881 4.331820 1.418737 3.833583 2.534987 4.947823 2.834148 5.747425 5.126806 4.279295 0.000000 1.405235 2.470604 3.788908 2.862133 4.980463 4.335065 5.196029 1.425690 4.287886 2.438586 2.495667 3.754283 6.225562 0.000000 6.467963 3.798050 2.479435 4.987195 2.865423 5.202237 4.340943 4.284167 1.421967 6.228710 3.757635 2.494075 2.444156 5.709851 0.000000 6.618836 3.831352 4.328178 2.530018 3.818356 1.427500 2.463267 5.032523 5.773880 2.978426 6.313087 6.607898 4.998008 5.233343 6.591942 0.000000 7.959854 4.329002 3.831013 3.816605 2.530716 2.464291 1.427000 5.772055 5.027581 4.997733 6.611054 6.306579 2.975631 6.585861 5.236228 2.804041 0.000000 2.466332 2.842263 4.289599 2.471891 5.186035 3.830613 4.993565 2.462096 5.147738 1.409444 3.784054 4.913978 6.558200 1.407264 6.538743 4.387869 6.265136 0.000000 7.472128 4.291912 2.844587 5.185835 2.471065 4.994672 3.832477 5.138255 2.450228 6.555222 4.912178 3.776354 1.412535 6.531504 1.404359 6.266011 4.388150 7.133556 0.000000 7.998057 4.989239 5.190299 3.821459 4.329654 2.472092 2.854047 6.291621 6.604323 4.380007 7.490772 7.615359 5.226451 6.604028 7.194931 1.401582 2.437432 5.789449 6.606044 0.000000 8.595181 5.192010 4.989483 4.329399 3.822958 2.856362 2.471904 6.606035 6.288695 5.229151 7.620599 7.485765 4.377308 7.191335 6.607668 2.438761 1.401678 6.606753 5.789828 1.419290 0.000000 4.610790 3.451225 4.683350 2.182992 4.995452 2.775442 4.203070 3.930928 5.939706 1.092797 5.373908 6.196682 6.404294 3.412942 7.159054 2.653804 5.144443 2.148153 7.350833 3.992047 5.076733 0.000000 2.418519 3.477499 3.964745 4.683142 5.406109 5.978122 6.272890 2.182522 3.462292 4.893686 1.093139 2.161525 6.197235 2.702709 4.652885 7.209695 7.681157 4.105393 5.893131 8.443903 8.652573 5.962015 0.000000 4.829709 3.966635 3.479469 5.407717 4.683548 6.273858 5.980344 3.451534 2.189462 6.193179 2.154781 1.096285 4.900084 4.647462 2.707338 7.682846 7.210730 5.893807 4.106474 8.653095 8.445770 7.274498 2.505664 0.000000 8.343312 4.686730 3.455577 4.993475 2.183566 4.201093 2.773255 5.935726 3.926744 6.401221 6.201493 5.371922 1.093049 7.153631 3.420108 5.140019 2.646992 7.350501 2.156522 5.069041 3.984323 6.924984 7.277994 5.969806 0.000000 6.884800 4.675183 3.469535 5.955048 3.961529 6.269949 5.437026 4.910858 2.177816 7.126005 4.089033 2.712941 3.440944 6.315970 1.096110 7.670199 6.309293 7.288913 2.177582 8.290981 7.689151 8.100984 4.802060 2.463124 4.325003 0.000000 6.384332 4.188535 4.976163 2.757518 4.706711 2.188074 3.458634 5.169292 6.402365 2.642211 6.551759 7.053567 5.971223 5.066169 7.363096 1.093416 3.897255 3.988373 7.177219 2.148142 3.420607 1.953084 7.339003 8.147729 6.191211 8.414644 0.000000 8.690391 4.975248 4.186330 4.703537 2.755326 3.458609 2.186628 6.396713 5.159548 5.969266 7.053351 6.542056 2.635369 7.354676 5.064992 3.897099 1.093225 7.174899 3.986130 3.419966 2.148770 6.194461 8.143802 7.337484 1.942761 6.076286 4.990169 0.000000 2.727233 3.939857 5.387230 3.458368 6.256324 4.706765 5.964334 3.457580 6.218964 2.174293 4.671148 5.888848 7.639909 2.177982 7.619255 5.024735 7.169527 1.097648 8.231194 6.406712 7.368389 2.463098 4.806716 6.818199 8.407405 8.341847 4.416131 8.125824 0.000000 8.512843 5.387350 3.939982 6.253681 3.455132 5.963059 4.706160 6.207295 3.444078 7.634682 5.884905 4.662489 2.172705 7.610056 2.171375 7.167899 5.022783 8.229011 1.095461 7.365223 6.404628 8.405623 6.816375 4.807017 2.469496 2.511913 8.125485 4.412169 9.326647 0.000000 8.734078 5.959234 6.257717 4.697449 5.425133 3.460557 3.949527 7.198312 7.681418 5.019592 8.456027 8.654616 6.298735 7.366202 8.290372 2.168523 3.432229 6.409540 7.687163 1.095490 2.186942 4.422235 9.372137 9.704979 6.079214 9.386406 2.469161 4.324516 6.885219 8.421259 0.000000 9.690336 6.259391 5.959630 5.424716 4.698891 3.951681 3.460605 7.682657 7.194319 6.301445 8.659474 8.450615 5.016249 8.286607 7.369105 3.433302 2.169214 7.687696 6.409998 2.187287 1.095327 6.087106 9.704350 9.373955 4.414061 8.425432 4.324567 2.471300 8.424223 6.883415 2.524888 0.000000 0.989094 4.453041 5.724549 4.733190 6.960715 6.190644 7.154748 3.253756 6.018431 3.928347 3.784270 5.164432 8.177327 1.986263 7.418820 6.898761 8.524079 2.529001 8.377372 8.298496 9.031359 4.618689 3.378471 5.815569 9.127230 7.864532 6.510594 9.325732 2.364824 9.432504 8.938537 10.123404 0.000000 0.4537484 0.3170279 0.1866312 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= 228 228 228 228 228 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 11325 NPrTT= 59130 LenC2= 10241 LenP2D= 34046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.22D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -843.202308191485 -843.304508139819 -0.102199948335 -843.432081292431 -0.127573152612 -843.165294131782 0.266787160649 -843.438371345223 -0.273077213441 -843.468992138226 -0.030620793003 -843.469167266196 -0.000175127970 -843.469240861011 -0.000073594816 -843.469243294092 -0.000002433081 -843.469244285710 -0.000000991618 -843.469390895356 -0.000146609646 -843.469391217888 -0.000000322532 -843.469391078768 0.000000139119 -843.469391248459 -0.000000169690 -843.469391250339 -0.000000001881 -843.469391250500 -0.000000000160 -843.469391250545 -0.000000000045 -843.469391250535 0.000000000010 -843.469391251 18 8.405273487339e+02 -4.972078531279e+03 1.782960176980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70702074e-02 6.61723969e-01 -1.07535951e-03 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028768505 -0.020168965 0.000003907 0.002808052 0.005986157 0.000009623 0.001448790 -0.001718106 0.000007621 0.015093673 0.018133591 -0.000019465 0.000470227 -0.026008399 -0.000019410 -0.018046901 0.006918855 0.000014124 -0.019576049 0.008215752 0.000001510 0.000658464 0.004731091 -0.000033277 -0.010696213 -0.007346557 -0.000001142 -0.011817265 0.003534226 -0.000006828 0.018270438 -0.039222460 0.000016958 0.035182521 0.019928572 0.000003729 -0.014791774 0.006181490 0.000000885 -0.010691816 0.017247079 0.000014923 0.001251666 -0.017439718 -0.000007430 0.002473472 0.009565055 -0.000020315 -0.003982936 -0.009026435 0.000021758 -0.015116285 0.007668240 0.000015448 -0.004294961 -0.006375107 0.000009094 0.008749662 0.023827584 0.000028272 -0.009897638 -0.023615751 -0.000029695 -0.006424622 0.001768432 0.000001566 0.002994623 0.006292353 0.000000705 0.000556060 -0.005758970 0.000000815 -0.006448592 0.003384211 -0.000001141 0.006577427 -0.001714958 0.000001716 0.006428420 0.003529596 0.000002301 0.002659636 -0.006886737 -0.000005371 0.003448234 0.007010050 -0.000004435 -0.002959433 -0.005421868 -0.000001204 -0.003133097 0.005998358 -0.000004758 -0.006255939 -0.002395425 0.000007224 0.006293649 0.013178764 -0.000007706 0.039222460 0.010417644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.487612847136 -843.487640559883 -0.000027712746 -843.487635408334 0.000005151548 -843.487645581179 -0.000010172845 -843.487645816470 -0.000000235291 -843.487645858314 -0.000000041844 -843.487645864969 -0.000000006655 -843.487645865443 -0.000000000474 -843.487645865520 -0.000000000077 -843.487645865550 -0.000000000030 -843.487645865545 0.000000000005 -843.487645866 11 8.391868883874e+02 -4.929560243715e+03 1.762523133475e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801622 -9.973195 -9.920929 -9.919670 -9.919298 -9.918429 -9.917933 -9.917751 -9.917282 -9.916290 -9.914729 -9.912082 -9.906969 -9.906757 -9.906132 -9.904990 -9.904795 -9.904365 -9.904312 -9.904287 -9.903133 -0.979504 -0.814059 -0.780139 -0.775367 -0.737716 -0.719492 -0.706549 -0.675330 -0.674265 -0.654048 -0.643757 -0.582335 -0.574096 -0.569234 -0.565975 -0.526315 -0.519875 -0.490491 -0.485068 -0.473657 -0.452492 -0.434686 -0.420620 -0.420392 -0.408074 -0.400909 -0.385679 -0.379491 -0.378489 -0.375595 -0.360553 -0.354832 -0.352547 -0.347944 -0.336848 -0.329774 -0.322914 -0.313510 -0.310634 -0.303697 -0.283479 -0.283416 -0.279987 -0.261880 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85946 0.94716 0.89628 1.04587 1.09783 1.31393 0.31161 0.29880 0.52831 1.17431 0.81365 0.74596 0.50985 0.91467 0.92117 0.77664 -0.09190 0.03463 0.21863 1.17430 0.81365 0.74521 0.51566 0.91913 0.91542 0.78063 0.04840 -0.00501 0.22058 1.17429 0.81376 0.74665 0.46577 0.90901 0.91782 0.79309 -0.16916 -0.18597 0.21883 1.17433 0.81373 0.75001 0.46430 0.91318 0.92147 0.77248 -0.22180 -0.10498 0.21857 1.17433 0.81373 0.74887 0.48465 0.91154 0.92057 0.77306 -0.10627 -0.16017 0.21754 1.17433 0.81373 0.74834 0.48687 0.91961 0.91009 0.77732 -0.10146 -0.16830 0.21930 1.17428 0.81381 0.74862 0.45856 0.91851 0.90891 0.80367 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AuxInfo=1/0/N:21,20,19,15,17,16,13,12,11,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s8;s9s11;s5;s1s8;s9;s6;s7;s10s14;s13s15;s16;s17s20;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000157071 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C20H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:21,20,19,15,17,16,13,12,11,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s8;s9s11;s5;s1s8;s9;s6;s7;s10s14;s13s15;s16;s17s20;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9956.inp" -scrdir="/scratch/" chk=000157071-Freq.chk nprocshared=8 mem=21GB #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 000157071 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000628 0.000164 0.008327 0.001278 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.659395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1484.3625717736 234 552 234 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,15,17,16,13,12,11,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s8;s9s11;s5;s1s8;s9;s6;s7;s10s14;s13s15;s16;s17s20;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.732941 0.000000 4.901844 1.447458 0.000000 4.266632 1.441142 2.507900 0.000000 6.206432 2.510042 1.441455 2.913795 0.000000 5.739248 2.517150 2.900910 1.473037 2.523795 0.000000 6.555583 2.902215 2.517580 2.521858 1.475606 1.438341 0.000000 2.410540 1.443076 2.491421 2.503225 3.817201 3.843970 4.345204 0.000000 5.080863 2.500239 1.445709 3.822568 2.497438 4.346611 3.842405 2.862205 0.000000 3.742487 2.450882 3.783998 1.417274 4.330177 2.533742 3.831861 2.838666 4.950764 0.000000 2.799425 2.501804 2.871966 3.821235 4.313201 5.018777 5.212657 1.443016 2.462057 4.281681 0.000000 4.180006 2.870498 2.496455 4.311518 3.813877 5.208377 5.013920 2.451959 1.445179 5.121573 1.380582 0.000000 7.357745 3.789822 2.456881 4.331820 1.418738 3.833583 2.534987 4.947824 2.834148 5.747425 5.126806 4.279295 0.000000 1.405235 2.470604 3.788909 2.862133 4.980463 4.335065 5.196029 1.425690 4.287886 2.438586 2.495668 3.754283 6.225563 0.000000 6.467963 3.798051 2.479435 4.987196 2.865423 5.202238 4.340942 4.284168 1.421968 6.228710 3.757635 2.494075 2.444156 5.709852 0.000000 6.618837 3.831352 4.328178 2.530018 3.818356 1.427500 2.463268 5.032523 5.773881 2.978426 6.313088 6.607899 4.998009 5.233343 6.591943 0.000000 7.959854 4.329002 3.831012 3.816605 2.530716 2.464291 1.427000 5.772055 5.027581 4.997733 6.611054 6.306579 2.975632 6.585861 5.236228 2.804041 0.000000 2.466332 2.842262 4.289599 2.471891 5.186034 3.830613 4.993565 2.462096 5.147738 1.409444 3.784054 4.913978 6.558200 1.407264 6.538743 4.387869 6.265136 0.000000 7.472128 4.291913 2.844587 5.185836 2.471065 4.994672 3.832477 5.138255 2.450228 6.555222 4.912178 3.776354 1.412536 6.531504 1.404358 6.266012 4.388150 7.133556 0.000000 7.998056 4.989238 5.190298 3.821458 4.329653 2.472091 2.854047 6.291620 6.604322 4.380006 7.490772 7.615358 5.226451 6.604028 7.194930 1.401581 2.437431 5.789449 6.606044 0.000000 8.595181 5.192009 4.989482 4.329399 3.822958 2.856362 2.471904 6.606034 6.288695 5.229151 7.620599 7.485764 4.377308 7.191335 6.607667 2.438761 1.401678 6.606753 5.789828 1.419290 0.000000 4.610790 3.451225 4.683349 2.182991 4.995452 2.775441 4.203071 3.930928 5.939706 1.092796 5.373909 6.196681 6.404294 3.412942 7.159055 2.653804 5.144443 2.148153 7.350833 3.992047 5.076733 0.000000 2.418519 3.477500 3.964745 4.683142 5.406109 5.978122 6.272890 2.182522 3.462292 4.893686 1.093139 2.161526 6.197235 2.702709 4.652886 7.209695 7.681157 4.105393 5.893131 8.443902 8.652572 5.962015 0.000000 4.829708 3.966635 3.479469 5.407717 4.683548 6.273858 5.980343 3.451534 2.189461 6.193179 2.154780 1.096285 4.900084 4.647462 2.707338 7.682846 7.210730 5.893807 4.106473 8.653093 8.445770 7.274498 2.505664 0.000000 8.343312 4.686730 3.455577 4.993475 2.183566 4.201094 2.773255 5.935726 3.926744 6.401221 6.201493 5.371922 1.093049 7.153631 3.420107 5.140020 2.646992 7.350501 2.156523 5.069041 3.984323 6.924984 7.277994 5.969805 0.000000 6.884800 4.675184 3.469536 5.955048 3.961529 6.269950 5.437025 4.910858 2.177816 7.126005 4.089033 2.712941 3.440944 6.315971 1.096110 7.670200 6.309294 7.288913 2.177582 8.290981 7.689151 8.100984 4.802060 2.463124 4.325003 0.000000 6.384332 4.188535 4.976163 2.757517 4.706711 2.188074 3.458634 5.169292 6.402365 2.642211 6.551759 7.053567 5.971223 5.066169 7.363097 1.093415 3.897254 3.988374 7.177219 2.148141 3.420606 1.953084 7.339003 8.147729 6.191211 8.414644 0.000000 8.690391 4.975248 4.186329 4.703536 2.755326 3.458609 2.186628 6.396713 5.159548 5.969266 7.053350 6.542055 2.635368 7.354676 5.064991 3.897099 1.093225 7.174899 3.986130 3.419966 2.148770 6.194461 8.143802 7.337483 1.942761 6.076286 4.990169 0.000000 2.727233 3.939857 5.387229 3.458368 6.256323 4.706764 5.964334 3.457580 6.218963 2.174293 4.671149 5.888848 7.639909 2.177981 7.619255 5.024734 7.169527 1.097647 8.231194 6.406711 7.368388 2.463097 4.806716 6.818198 8.407404 8.341847 4.416131 8.125824 0.000000 8.512842 5.387350 3.939982 6.253681 3.455131 5.963060 4.706159 6.207295 3.444078 7.634682 5.884905 4.662489 2.172704 7.610057 2.171375 7.167900 5.022783 8.229011 1.095460 7.365222 6.404627 8.405623 6.816376 4.807018 2.469496 2.511914 8.125485 4.412169 9.326646 0.000000 8.734078 5.959234 6.257717 4.697449 5.425133 3.460557 3.949528 7.198312 7.681418 5.019592 8.456027 8.654616 6.298735 7.366202 8.290372 2.168522 3.432229 6.409541 7.687164 1.095491 2.186942 4.422236 9.372137 9.704978 6.079214 9.386406 2.469161 4.324516 6.885219 8.421258 0.000000 9.690336 6.259390 5.959629 5.424716 4.698892 3.951681 3.460606 7.682657 7.194319 6.301444 8.659474 8.450615 5.016250 8.286606 7.369105 3.433302 2.169214 7.687696 6.409999 2.187287 1.095327 6.087106 9.704350 9.373955 4.414061 8.425433 4.324567 2.471301 8.424222 6.883415 2.524888 0.000000 0.989094 4.453041 5.724549 4.733190 6.960715 6.190644 7.154747 3.253755 6.018431 3.928348 3.784270 5.164432 8.177327 1.986263 7.418820 6.898762 8.524079 2.529001 8.377372 8.298496 9.031359 4.618689 3.378470 5.815568 9.127230 7.864531 6.510595 9.325732 2.364824 9.432504 8.938537 10.123404 0.000000 C20H12O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:21,20,19,15,17,16,13,12,11,10,18,9,7,6,5,4,8,14,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:33OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s3;s4;s8;s9s11;s5;s1s8;s9;s6;s7;s10s14;s13s15;s16;s17s20;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4537483 0.3170279 0.1866312 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= 11325 NPrTT= 59130 LenC2= 10241 LenP2D= 34046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.22D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -843.245263369917 -843.334242767627 -0.088979397710 -843.454674861559 -0.120432093931 -843.241595188490 0.213079673069 -843.464413530423 -0.222818341933 -843.487176656434 -0.022763126011 -843.487365059366 -0.000188402933 -843.487386997272 -0.000021937905 -843.487388158242 -0.000001160970 -843.487675500169 -0.000287341927 -843.487676026861 -0.000000526692 -843.487675863292 0.000000163569 -843.487676094675 -0.000000231384 -843.487676103662 -0.000000008987 -843.487676104022 -0.000000000360 -843.487676104137 -0.000000000115 -843.487676104161 -0.000000000025 -843.487676104146 0.000000000015 -843.487676104 18 8.391870058349e+02 -4.929561089203e+03 1.762523835490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 2818572288 MDV= 2440384485 LenX= 2440384485 LenY= 2440329288 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499943. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 1.25D+03 2.43D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 2.08D+02 2.48D+00. 99 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.47D+00 1.51D-01. 99 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.07D-03 2.65D-03. 85 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.27D-07 3.59D-05. 21 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 1.29D-11 5.99D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.94D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.451 -6.036 309.277 0.001 0.000 80.676 724.275 -56.500 758.231 -0.002 -0.003 124.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2339.800S 2017-08-31T06:11:25.000+02:00 -18.80161 -9.97319 -9.92092 -9.91966 -9.91929 -9.91842 -9.91793 -9.91774 -9.91727 -9.91628 -9.91472 -9.91207 -9.90696 -9.90675 -9.90613 -9.90498 -9.90479 -9.90436 -9.90430 -9.90428 -9.90313 -0.97950 -0.81406 -0.78014 -0.77537 -0.73772 -0.71949 -0.70654 -0.67532 -0.67426 -0.65404 -0.64375 -0.58233 -0.57410 -0.56923 -0.56597 -0.52631 -0.51987 -0.49049 -0.48506 -0.47366 -0.45249 -0.43469 -0.42062 -0.42039 -0.40807 -0.40091 -0.38567 -0.37948 -0.37848 -0.37559 -0.36055 -0.35482 -0.35254 -0.34794 -0.33684 -0.32976 -0.32291 -0.31350 -0.31063 -0.30369 -0.28347 -0.28341 -0.27998 -0.26187 -0.24249 -0.22542 -0.22351 -0.19862 -0.17555 -0.07945 -0.06442 -0.04973 -0.04055 0.00164 0.01041 0.02488 0.03216 0.08344 0.09224 0.09776 0.10441 0.11008 0.11694 0.12111 0.12478 0.13548 0.13625 0.14960 0.16464 0.17977 0.18183 0.18455 0.19257 0.19377 0.20501 0.21083 0.21691 0.22232 0.22824 0.23747 0.24804 0.25039 0.25454 0.26380 0.26768 0.27574 0.27658 0.27796 0.28194 0.28627 0.30635 0.30758 0.31009 0.32165 0.32279 0.33061 0.33662 0.33892 0.34658 0.34707 0.35050 0.35348 0.36124 0.36659 0.36821 0.37674 0.37755 0.38098 0.38306 0.38621 0.39746 0.39922 0.40113 0.40758 0.41515 0.41808 0.42238 0.42409 0.44437 0.44600 0.45370 0.45535 0.46164 0.47026 0.49459 0.50047 0.50479 0.51005 0.51374 0.52493 0.54243 0.56732 0.56906 0.57092 0.59046 0.59483 0.59633 0.60880 0.61946 0.62798 0.64135 0.65258 0.66767 0.67430 0.68111 0.69866 0.70132 0.70773 0.72444 0.72673 0.75465 0.79018 0.79933 0.82795 0.85479 0.87818 0.89230 0.90816 0.91814 0.94925 0.95809 0.97171 0.97473 0.98534 0.99287 0.99619 1.00327 1.00516 1.02438 1.03313 1.08038 1.10267 1.12541 1.13800 1.15158 1.16106 1.19331 1.20381 1.22349 1.23923 1.25667 1.27176 1.28767 1.29913 1.31069 1.35029 1.40862 1.41756 1.47087 1.47273 1.53361 1.72905 22.22709 22.45541 22.48266 22.51995 22.55167 22.57853 22.59656 22.63057 22.63499 22.64671 22.67800 22.69838 22.71831 22.74973 22.75801 22.76540 22.78774 22.80178 22.80553 22.83359 41.51337 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.431559 -0.017231 -0.127343 0.316193 0.298300 0.222263 0.220019 0.234760 0.479651 -0.410947 -0.427707 -0.462664 -0.413534 0.114390 -0.472540 -0.385305 -0.384103 -0.463498 -0.275305 -0.278011 -0.284146 0.231095 0.271773 0.236456 0.231893 0.241468 0.229886 0.232483 0.220632 0.228510 0.230410 0.231209 0.362501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.069058 -0.017231 -0.127343 0.316193 0.298300 0.222263 0.220019 0.234760 0.479651 -0.179852 -0.155934 -0.226208 -0.181641 0.114390 -0.231072 -0.155419 -0.151620 -0.242866 -0.046795 -0.047601 -0.052938 0.00000 7.93778971e-02 -6.56614487e-01 1.28842868e-04 3.26451263e+02 -6.03577294e+00 3.09276986e+02 8.70666729e-04 -4.85517412e-04 8.06760495e+01 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