Gaussian 09 GINC-KIMIK2125 CBGUSER 000028598 EM64L-G09RevD.01 3-May-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:19,16,15,14,12,18,13,21,11,10,17,8,7,9,5,20,4,6,3,2,1/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;s2;s4;s3;s3;s6;s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s1s17;s18s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27748.inp" -scrdir="/scratch/" chk=000028598.chk nprocshared=8 mem=31GB #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 000028598 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 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 20 33 3 4 5 7 8 6 11 10 12 9 17 13 15 14 16 10 18 22 13 23 14 24 25 26 19 27 19 28 20 29 21 30 31 21 32 1.3609 0.9726 1.4235 1.4204 1.4117 1.4116 1.4163 1.4383 1.4137 1.3976 1.4014 1.417 1.4183 1.3944 1.403 1.3976 1.4026 1.3986 1.406 1.0906 1.3973 1.0871 1.3935 1.0885 1.0882 1.088 1.3923 1.088 1.3925 1.088 1.3974 1.0874 1.3913 1.0886 1.0861 1.3857 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 3 3 4 2 2 7 2 2 6 2 2 10 4 4 9 3 3 13 3 3 14 6 6 10 5 5 9 4 4 13 5 5 14 7 7 11 8 8 12 7 7 19 8 8 19 6 6 20 9 9 21 15 15 16 1 1 17 18 18 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 5 5 7 8 8 6 11 11 10 12 12 9 17 17 13 15 15 14 16 16 10 18 18 9 22 22 13 23 23 14 24 24 11 25 25 12 26 26 19 27 27 19 28 28 20 29 29 21 30 30 16 31 31 17 21 21 20 32 32 108.9411 120.9953 118.8263 120.1785 120.2114 120.5132 119.2755 119.5 116.7901 123.7099 119.6451 119.9472 120.4078 119.1343 124.236 116.6297 118.9691 119.8423 121.1886 119.2726 119.7321 120.9953 120.0032 120.5741 119.4227 121.5389 119.1405 119.3205 122.3683 121.2068 116.4249 120.9308 120.5767 118.4925 120.6659 120.689 118.6452 120.51 120.7235 118.7665 120.5591 120.6296 118.8113 120.5697 120.6424 118.7879 122.2375 120.7907 116.9717 121.1041 120.5152 118.3807 120.0214 119.9979 119.9808 119.9957 120.0616 119.9427 119.512 119.4636 121.0245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 7 7 2 2 11 11 2 2 6 6 2 2 12 12 2 2 10 10 4 4 17 17 4 4 9 9 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 6 6 18 18 6 6 10 10 4 4 23 23 5 5 24 24 7 7 27 27 8 8 28 28 6 6 29 29 9 9 30 30 1 1 17 17 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 17 21 7 8 7 8 6 11 6 11 10 12 10 12 13 15 13 15 14 16 14 16 9 17 9 17 13 23 13 23 9 22 9 22 14 24 14 24 10 18 10 18 20 29 20 29 11 25 11 25 19 27 19 27 12 26 12 26 19 28 19 28 5 22 5 22 21 30 21 30 7 25 7 25 8 26 8 26 16 31 16 31 15 31 15 31 1 21 1 21 20 32 20 32 18 32 18 32 179.9876 0.0164 0.0 179.9906 180.0 -0.0094 180.0 -0.0045 0.0 179.9955 -179.9953 0.0142 0.0047 -179.9858 0.0 179.9953 -179.9907 0.0046 0.0046 -179.9999 179.9953 -0.0092 -0.0046 179.9902 -179.9998 -0.0049 0.0095 179.9996 -179.9953 -0.0052 -0.0048 180.0 179.9857 -0.0095 -0.0144 179.9941 179.9951 0.0036 0.0046 179.9951 -179.9907 -0.0001 -179.9899 0.0103 0.0051 -179.9947 0.0048 179.9939 -179.9905 -0.0013 0.0 179.9999 179.9952 -0.0049 -0.0046 179.9906 180.0 -0.0049 0.0093 -179.9968 -179.9952 -0.0013 0.0001 179.9953 -179.9905 0.0047 -0.0049 179.9986 179.9857 -0.0108 -0.0098 -179.9992 179.9996 0.0103 0.0095 -179.9857 -179.9988 0.006 0.0001 179.9953 -179.9999 -0.0046 -0.0048 180.0 -179.9987 0.006 -179.9763 -0.0051 0.0235 179.9947 0.0049 179.9957 -179.9985 -0.0077 179.9712 -0.0195 0.0 -179.9906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 10067 LenP2D= 33540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.35D-04 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) 0.01750 0.01786 0.01817 0.01872 0.01908 0.01938 0.01961 0.01970 0.01989 0.02011 0.02025 0.02031 0.02062 0.02062 0.02069 0.02090 0.02106 0.02111 0.02114 0.02117 0.02119 0.02125 0.02144 0.02151 0.02156 0.02189 0.02198 0.02203 0.02209 0.02244 0.12530 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16087 0.16536 0.22134 0.22249 0.22473 0.22732 0.22951 0.23490 0.23606 0.24432 0.24826 0.24892 0.24971 0.25012 0.25176 0.25296 0.32951 0.34743 0.34946 0.34986 0.35020 0.35042 0.35045 0.35071 0.35113 0.35167 0.35256 0.35283 0.36562 0.37853 0.38485 0.39774 0.39965 0.40610 0.41549 0.42058 0.42891 0.43494 0.44101 0.44520 0.44719 0.45090 0.45282 0.45492 0.45608 0.45717 0.45974 0.46137 0.46658 0.47416 0.48101 0.52411 0.52905 RFO step: Lambda=-2.02404269D-06. 1 2 0.00082107 0.00000050 0.00000043 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 2.65704 1.86928 2.72261 2.71350 2.75131 2.72562 2.73076 2.75048 2.72537 2.65192 2.74123 2.74558 2.69858 2.72204 2.69461 2.74204 2.67882 2.69412 2.71120 2.07369 2.62020 2.06697 2.60608 2.07214 2.07191 2.07187 2.65787 2.07162 2.67443 2.07193 2.64169 2.06414 2.63172 2.07122 2.07032 2.70544 2.07463 1.93865 2.10197 2.08041 2.10081 2.09699 2.10248 2.08372 2.08884 2.06121 2.13313 2.08278 2.07674 2.12367 2.07350 2.14283 2.06686 2.06523 2.08555 2.13241 2.07481 2.08286 2.12552 2.09610 2.07856 2.10853 2.12435 2.08390 2.07493 2.12500 2.08629 2.07189 2.11890 2.06144 2.10284 2.11598 2.07039 2.09682 2.11303 2.06504 2.10511 2.10394 2.07871 2.10054 2.10883 2.07911 2.09524 2.10959 2.12248 2.05111 2.11985 2.07040 2.09294 2.10147 2.09234 2.08937 2.04504 2.12541 2.11273 2.07879 2.10573 2.09867 -3.14157 0.00007 0.00000 -3.14158 3.14159 0.00001 -3.14159 -0.00001 0.00001 3.14159 3.14159 0.00000 -0.00001 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14157 -3.14158 -0.00001 0.00001 -3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00001 -0.00001 3.14159 -3.14158 0.00002 -3.14159 0.00001 -0.00001 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14158 -3.14158 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14156 -0.00001 0.00004 3.14159 -0.00002 3.14157 3.14158 -0.00001 3.14157 -0.00002 0.00003 -3.14157 0.00029 -0.00017 0.00008 -0.00011 -0.00024 -0.00024 -0.00024 0.00010 0.00017 0.00003 -0.00001 -0.00022 0.00015 -0.00010 -0.00005 0.00001 -0.00006 0.00008 -0.00014 -0.00005 0.00007 -0.00011 0.00007 -0.00005 -0.00005 -0.00005 -0.00001 -0.00003 0.00004 -0.00005 -0.00011 -0.00005 0.00006 -0.00004 -0.00006 -0.00030 -0.00008 -0.00027 0.00004 -0.00006 0.00003 -0.00002 0.00003 0.00000 0.00001 -0.00007 0.00006 0.00001 0.00011 -0.00011 -0.00001 0.00021 -0.00020 0.00012 0.00006 -0.00018 0.00006 0.00007 -0.00013 -0.00002 0.00024 -0.00022 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0.00003 -0.00003 -0.00002 2.65785 1.86900 2.72271 2.71313 2.75078 2.72497 2.73012 2.75072 2.72591 2.65190 2.74140 2.74510 2.69894 2.72197 2.69450 2.74227 2.67865 2.69436 2.71093 2.07357 2.62029 2.06667 2.60614 2.07202 2.07178 2.07174 2.65787 2.07153 2.67460 2.07179 2.64141 2.06400 2.63182 2.07114 2.07015 2.70484 2.07439 1.93692 2.10212 2.08011 2.10095 2.09687 2.10265 2.08367 2.08885 2.06104 2.13329 2.08275 2.07712 2.12332 2.07342 2.14363 2.06613 2.06565 2.08573 2.13180 2.07503 2.08307 2.12508 2.09609 2.07953 2.10757 2.12430 2.08427 2.07461 2.12504 2.08626 2.07188 2.11873 2.06120 2.10326 2.11565 2.07029 2.09725 2.11274 2.06490 2.10554 2.10393 2.07906 2.10019 2.10877 2.07974 2.09467 2.10944 2.12292 2.05083 2.11938 2.07058 2.09322 2.10119 2.09258 2.08941 2.04499 2.12481 2.11339 2.07850 2.10586 2.09882 -3.14155 0.00004 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000303 0.000076 0.006126 0.000821 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.880568e-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 7 8 8 9 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 21 20 33 3 4 5 7 8 6 11 10 12 9 17 13 15 14 16 10 18 22 13 23 14 24 25 26 19 27 19 28 20 29 21 30 31 21 32 1.406 0.9892 1.4407 1.4359 1.4559 1.4423 1.4451 1.4555 1.4422 1.4033 1.4506 1.4529 1.428 1.4404 1.4259 1.451 1.4176 1.4257 1.4347 1.0974 1.3866 1.0938 1.3791 1.0965 1.0964 1.0964 1.4065 1.0963 1.4152 1.0964 1.3979 1.0923 1.3926 1.096 1.0956 1.4317 1.0978 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 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 20 3 3 4 2 2 7 2 2 6 2 2 10 4 4 9 3 3 13 3 3 14 6 6 10 5 5 9 4 4 13 5 5 14 7 7 11 8 8 12 7 7 19 8 8 19 6 6 20 9 9 21 15 15 16 1 1 17 18 18 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 5 5 7 8 8 6 11 11 10 12 12 9 17 17 13 15 15 14 16 16 10 18 18 9 22 22 13 23 23 14 24 24 11 25 25 12 26 26 19 27 27 19 28 28 20 29 29 21 30 30 16 31 31 17 21 21 20 32 32 111.0764 120.4338 119.1989 120.3673 120.1485 120.4633 119.3882 119.6818 118.0989 122.2193 119.3343 118.9884 121.6773 118.8028 122.775 118.4223 118.3287 119.4933 122.178 118.8778 119.3389 121.7833 120.0974 119.0926 120.81 121.7163 119.3987 118.885 121.7535 119.5359 118.7106 121.404 118.1121 120.4839 121.2365 118.6246 120.1388 121.0676 118.3183 120.6141 120.5469 119.1011 120.352 120.8272 119.1244 120.0484 120.8706 121.6093 117.5201 121.4582 118.6253 119.9165 120.4055 119.8823 119.7122 117.1721 121.7772 121.0506 119.1057 120.6493 120.2449 -DE/DX = -0.0003|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 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 5 5 3 3 5 5 3 3 4 4 2 2 8 8 2 2 7 7 2 2 11 11 2 2 6 6 2 2 12 12 2 2 10 10 4 4 17 17 4 4 9 9 3 3 15 15 3 3 13 13 3 3 16 16 3 3 14 14 6 6 18 18 6 6 10 10 4 4 23 23 5 5 24 24 7 7 27 27 8 8 28 28 6 6 29 29 9 9 30 30 1 1 17 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 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 17 17 17 17 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 17 21 7 8 7 8 6 11 6 11 10 12 10 12 13 15 13 15 14 16 14 16 9 17 9 17 13 23 13 23 9 22 9 22 14 24 14 24 10 18 10 18 20 29 20 29 11 25 11 25 19 27 19 27 12 26 12 26 19 28 19 28 5 22 5 22 21 30 21 30 7 25 7 25 8 26 8 26 16 31 16 31 15 31 15 31 1 21 1 21 20 32 20 32 18 32 18 -179.9985 0.0039 -0.0001 180.0005 179.9998 0.0003 180.0003 -0.0003 0.0005 -180.0002 -180.0003 0.0 -0.0005 179.9998 0.0003 180.0003 179.9997 -0.0002 -0.0003 -180.0007 -179.9997 -0.0001 0.0001 -180.0011 180.0008 -0.0005 0.0006 180.0002 179.9999 -0.0005 -0.0001 180.0004 -180.0004 0.0001 -0.0003 -179.9999 -180.0001 0.0004 -0.0007 -180.0003 180.0005 0.0009 180.0004 0.0003 -0.0008 179.9991 0.0 -179.9999 179.9999 0.0 0.0003 -180.0001 -179.9996 0.0 -0.0001 -179.9999 -179.9997 0.0005 0.0004 -179.9999 180.0 -0.0003 0.0007 180.0002 180.0003 -0.0002 0.0002 -180.0006 180.0006 -0.0002 -0.0004 -180.0005 -180.0 -0.0001 0.0004 180.0002 180.0 -0.0002 0.0 -180.0001 180.0004 0.0003 -0.0003 179.9998 179.9999 0.0 180.002 -0.0004 0.0021 -180.0003 -0.0014 -180.0011 -180.0006 -0.0003 -180.001 -0.0013 0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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0.52006 0.23158 0.52105 0.24628 0.51900 0.25378 0.49347 0.14925 -1.4986 -1.3982 0.0001 2.0495 -89.7142 -108.0718 -128.0987 7.5632 0.0006 0.0004 18.9140 0.5565 -19.4704 7.5632 0.0006 0.0004 -107.5989 -12.4995 -0.0042 27.8989 -32.8892 0.0020 -2.6927 0.9652 0.0004 -0.0024 -4814.8547 -1662.6652 -141.3240 121.1955 0.0088 76.2215 0.0066 -0.0055 0.0081 -1358.5031 -1200.3342 -369.7055 0.0044 0.0069 -9.0420 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:19,16,15,14,12,18,13,21,11,10,17,8,7,9,5,20,4,6,3,2,1/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;s2;s4;s3;s3;s6;s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s1s17;s18s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.195322 0.000000 7.420173 1.440742 0.000000 4.924077 1.435921 2.496691 0.000000 6.508742 1.455929 2.498417 2.509058 0.000000 3.717735 2.500033 3.823007 1.455494 2.892701 0.000000 7.594532 2.498686 1.442337 2.892514 3.822183 4.347960 0.000000 8.692663 2.504988 1.445055 3.818725 2.883741 5.004944 2.492812 0.000000 4.243301 2.866653 4.307162 2.503413 2.470924 1.452900 5.198975 5.176158 0.000000 5.668910 2.467993 3.775847 2.869391 1.403336 2.494173 4.966433 4.287058 1.425668 0.000000 5.209394 2.468314 2.845145 1.442203 3.810810 2.537074 2.463502 4.290142 3.843002 4.310622 0.000000 7.940535 2.504198 2.861812 3.822475 1.450594 4.343079 4.303948 2.464271 3.805761 2.492304 4.971873 0.000000 6.570212 2.849559 2.475275 2.471278 4.305451 3.807902 1.440444 3.797775 4.974379 5.146618 1.386552 5.160498 0.000000 8.885974 2.876397 2.493780 4.312275 2.467965 5.182773 3.811880 1.451025 4.938852 3.750837 5.157839 1.379076 4.968924 0.000000 8.967171 3.796090 2.477637 4.318339 4.975936 5.773714 1.425927 2.853532 6.585355 6.230412 3.774057 5.143348 2.509149 4.304445 0.000000 9.890830 3.791540 2.470846 4.967529 4.301255 6.266546 2.847495 1.417570 6.559021 5.704539 5.128016 3.762780 4.287619 2.506348 2.448674 0.000000 2.392975 3.825555 5.027210 2.531417 4.319483 1.428029 5.266445 6.310957 2.474922 3.782231 2.997534 5.770067 4.383985 6.591242 6.667422 7.497856 0.000000 3.733342 4.301351 5.741860 3.811673 3.779600 2.489245 6.602272 6.576229 1.434705 2.487207 5.025384 4.979279 6.261670 6.217600 8.001082 7.971357 2.830179 0.000000 10.010841 4.291934 2.851200 5.166960 5.163968 6.586263 2.459692 2.463453 7.158264 6.533290 4.923157 4.927724 3.789846 3.800977 1.406486 1.415248 7.648956 8.592934 0.000000 1.406044 4.957387 6.263977 3.804986 5.142996 2.458055 6.624558 7.461733 2.837905 4.263571 4.395115 6.562167 5.781385 7.554174 8.036408 8.719462 1.397922 2.434904 8.968583 0.000000 2.479261 5.164004 6.579544 4.324039 4.936931 2.869088 7.215655 7.588846 2.466434 3.765869 5.259274 6.238683 6.608534 7.404538 8.640898 8.941030 2.463411 1.392647 9.402113 1.431657 0.000000 6.279819 3.464444 4.659835 3.966725 2.164580 3.482022 5.940338 4.923117 2.179023 1.097351 5.407941 2.718064 6.217138 4.091867 7.137131 6.322479 4.652087 2.704245 7.295328 4.887999 4.093234 0.000000 4.564656 3.461858 3.938855 2.198095 4.700288 2.771572 3.445340 5.383790 4.212169 4.966897 1.093793 5.954781 2.139163 6.227904 4.646317 6.190814 2.667564 5.172708 5.887161 4.011339 5.110924 6.049568 0.000000 8.375053 3.487825 3.958193 4.696325 2.192164 4.966967 5.400408 3.462842 4.136175 2.713734 5.943532 1.096527 6.226858 2.153714 6.215347 4.656993 6.363527 5.078517 5.908907 6.971742 6.428528 2.476760 6.877378 0.000000 7.026406 3.945962 3.464826 3.463689 5.401843 4.692007 2.188648 4.676573 5.953454 6.218420 2.156671 6.227635 1.096405 5.942975 2.736023 4.922500 5.032994 7.177955 4.136050 6.417441 7.387163 7.296576 2.462522 7.302802 0.000000 9.944504 3.972629 3.478342 5.408541 3.466038 6.255123 4.683524 2.194737 5.917799 4.644462 6.222590 2.154970 5.937476 1.096387 4.928613 2.728324 7.670610 7.131531 4.138466 8.597424 8.371386 4.801346 7.300758 2.493679 6.859483 0.000000 9.305482 4.675748 3.467454 4.953312 5.950147 6.390858 2.180723 3.949786 7.352433 7.141129 4.119480 6.213899 2.738698 5.400686 1.096255 3.443685 7.110147 8.736091 2.176745 8.504492 9.249091 8.094578 4.803216 7.293365 2.507307 6.008651 0.000000 10.846813 4.674517 3.462497 5.941414 4.934900 7.173921 3.943908 2.173607 7.317250 6.319661 6.198317 4.102587 5.384026 2.729426 3.440385 1.096418 8.458115 8.694774 2.181521 9.631755 9.749363 6.793323 7.269574 4.813506 6.002791 2.491538 4.347525 0.000000 2.560315 4.227799 5.214296 2.803854 5.006881 2.206234 5.149171 6.598495 3.481742 4.691672 2.703519 6.437819 4.031851 7.092962 6.477319 7.653288 1.092296 3.921290 7.601367 2.135035 3.434274 5.633705 2.007610 7.143660 4.470056 8.188234 6.757899 8.675521 0.000000 4.632465 4.923571 6.338082 4.683586 4.103054 3.476941 7.345126 6.983745 2.183206 2.702779 5.984629 5.071889 7.154763 6.403770 8.705962 8.400064 3.926200 1.096042 9.162820 3.433746 2.159472 2.455057 6.216010 4.931609 8.118294 7.208085 9.512996 9.018761 5.017305 0.000000 11.041878 5.387495 3.946758 6.236599 6.231188 7.665863 3.451076 3.451280 8.253778 7.610512 5.897892 5.896486 4.676806 4.681010 2.171145 2.177193 8.696029 9.688432 1.095564 10.030435 10.491237 8.344670 6.809389 6.826834 4.839455 4.832552 2.506270 2.507269 8.595842 10.251676 0.000000 2.736248 6.234971 7.658988 5.421882 5.910362 3.966853 8.313456 8.630165 3.463705 4.654131 6.332365 7.146395 7.691223 8.366842 9.738629 9.997173 3.453424 2.168769 10.489389 2.199608 1.097847 4.794651 6.120837 7.225134 8.444969 9.296795 10.343257 10.779447 4.327833 2.498953 11.580065 0.000000 0.989178 6.942307 8.227375 5.745488 7.099716 4.442318 8.491145 9.447258 4.711297 6.118319 6.143634 8.498145 7.515806 9.530285 9.880072 10.690952 3.233430 3.913548 10.882376 1.988907 2.532828 6.587594 5.540194 8.828803 8.002713 10.563190 10.254171 11.615341 3.532747 4.642518 11.927886 2.366292 0.000000 0.7591275 0.2043886 0.1610321 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. 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= 10029 LenP2D= 33319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.43D-04 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= 226 226 226 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -843.200730180605 -843.297486895669 -0.096756715064 -843.442041888075 -0.144554992406 -843.431066172243 0.010975715832 -843.459286764047 -0.028220591803 -843.465658364350 -0.006371600304 -843.465854240327 -0.000195875976 -843.465894213119 -0.000039972792 -843.465897298847 -0.000003085728 -843.465746348457 0.000150950390 -843.465745935611 0.000000412846 -843.465746679621 -0.000000744009 -843.465746789284 -0.000000109663 -843.465746810296 -0.000000021012 -843.465746811026 -0.000000000730 -843.465746811096 -0.000000000070 -843.465746811087 0.000000000009 -843.465746811 17 8.406203822111e+02 -4.918402783462e+03 1.756019069092e+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= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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. -5.89586883e-01 -5.50082006e-01 4.99019463e-05 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 -0.009820541 0.029720097 0.000014170 0.004841048 0.014576480 -0.000012004 -0.009480625 -0.002142007 0.000016771 0.000284096 -0.001399369 0.000002564 -0.026390385 -0.012368117 0.000014876 -0.009434467 0.016901697 0.000012099 0.014034559 0.001616081 -0.000000342 0.015519487 0.011018697 -0.000017951 0.002493428 -0.014274027 0.000003494 0.009643695 -0.011744094 -0.000003818 0.009991782 0.022785198 -0.000018540 0.040215114 -0.017640719 -0.000014505 -0.036969654 0.014637131 0.000013774 -0.025625898 -0.039017916 0.000002858 0.014215721 0.008362967 -0.000001033 0.009429511 -0.005563373 0.000009872 -0.000221647 0.014841348 0.000009642 -0.023189114 -0.001696180 0.000008663 0.007900413 0.007068453 -0.000009760 0.029330862 0.007951728 -0.000037904 0.001081764 -0.036170981 -0.000006045 -0.000872570 -0.004033406 0.000000753 -0.006260243 0.001615526 0.000003920 -0.004055819 -0.004186672 -0.000000509 0.003052324 0.004370309 -0.000003919 0.005564686 -0.001850260 0.000007950 -0.001548876 0.006100197 0.000000049 0.001681825 -0.006205082 -0.000000343 0.000821379 0.004500631 -0.000001566 0.002167537 -0.005073686 -0.000000933 0.006101607 0.001810902 0.000003161 -0.008342991 -0.002254381 0.000003630 -0.016158010 -0.002257170 0.000000926 0.040215114 0.011897738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -843.485147536539 -843.485179878214 -0.000032341675 -843.485172827057 0.000007051156 -843.485184917076 -0.000012090019 -843.485185335476 -0.000000418399 -843.485185412686 -0.000000077210 -843.485185421902 -0.000000009217 -843.485185422397 -0.000000000495 -843.485185422497 -0.000000000100 -843.485185422495 0.000000000001 -843.485185422517 -0.000000000021 -843.485185423 11 8.391883220295e+02 -4.873516551879e+03 1.734449467725e+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= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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 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0.93290 0.75854 0.18458 0.15579 0.25185 1.17437 0.81397 0.74917 0.57065 0.94286 0.91288 0.76033 0.20962 0.09772 0.25354 1.17437 0.81400 0.75056 0.56318 0.91376 0.93964 0.76158 0.08718 0.21020 0.25518 1.17437 0.81400 0.75003 0.56913 0.92315 0.92952 0.76160 0.11068 0.18072 0.25651 1.17426 0.81399 0.74253 0.56473 0.90175 0.94575 0.80175 0.10162 0.20266 0.25235 1.17437 0.81396 0.75257 0.55715 0.91581 0.94265 0.75448 0.09175 0.19647 0.24517 1.17440 0.81413 0.75303 0.53571 0.94027 0.91703 0.75238 0.13548 -0.02410 0.24655 1.17446 0.81394 0.77317 0.33183 0.86182 0.85811 0.80623 -0.04031 -0.06765 0.20279 1.17433 0.81410 0.74345 0.55923 0.93558 0.89805 0.79983 0.17901 0.03814 0.27360 0.51591 0.23568 0.51900 0.25421 0.51635 0.24224 0.51576 0.24765 0.51564 0.24796 0.51606 0.24084 0.51600 0.24353 0.51411 0.23644 0.51622 0.23878 0.51627 0.25729 0.51321 0.26437 0.48471 0.15839 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 -0.431903 0.012268 -0.007485 0.299405 0.528266 0.206244 0.495733 0.477317 0.482522 -0.828273 -0.434550 -0.508026 -0.520078 -0.485104 -0.469662 -0.469699 -0.501390 -0.444398 -0.244874 0.285622 -0.415314 0.248412 0.226789 0.241413 0.236593 0.236405 0.243106 0.240465 0.249445 0.245002 0.226440 0.222415 0.356892 0.00000 -5.62678616e-01 -5.17921927e-01 1.96583236e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4302 -1.3164 0.0000 1.9438 -88.7306 -107.4349 -129.3547 6.7443 -0.0002 0.0000 19.7761 1.0718 -20.8479 6.7443 -0.0002 0.0000 -113.0594 -12.5644 -0.0094 27.5402 -26.1523 -0.0008 -3.0363 1.7359 -0.0022 -0.0011 -4827.8732 -1742.2413 -144.0109 76.6748 -0.0245 90.0024 0.0052 -0.0252 0.0082 -1375.0175 -1231.3324 -388.6589 0.0057 -0.0085 -6.3723 0 -843.4851854 3.012E-9 1.71E-4 14.7030783,0.7968549,-15.4999332,5.0142161,-0.0001527,-0.0000263 C01 [X(C20H12O1)] -0.5626786 -0.5179219 0.0000197 @ -0.000382297 0.000310356 0.000001504 -0.000268326 -0.000087388 -0.000000489 0.000341231 0.000017187 -0.000000630 0.000090528 -0.000282511 0.000001016 0.000211720 0.000362902 0.000000422 0.000187003 -0.000215683 0.000002290 -0.000179508 -0.000378487 0.000000128 -0.000254287 0.000338300 -0.000000552 -0.000332417 0.000550607 -0.000000882 0.000030481 -0.000234195 0.000000599 -0.000053911 0.000135671 -0.000000792 -0.000147268 -0.000132639 -0.000000662 0.000222452 0.000165058 0.000000087 0.000194152 -0.000077139 0.000000462 -0.000173720 0.000079944 -0.000000304 -0.000125925 -0.000277795 0.000000678 -0.000245642 0.000053429 0.000000406 0.000225650 -0.000289655 -0.000000921 0.000179955 0.000104767 -0.000000099 0.000356847 -0.000554606 -0.000003902 -0.000169654 0.000400323 0.000001502 -0.000040903 0.000058428 -0.000000116 0.000100543 -0.000057215 -0.000000013 -0.000015481 0.000047607 0.000000125 0.000011507 -0.000055090 0.000000209 -0.000036492 0.000035355 -0.000000034 0.000063511 -0.000055751 0.000000174 0.000028199 0.000092208 -0.000000029 -0.000052936 -0.000033673 -0.000000376 -0.000013050 0.000047675 -0.000000004 -0.000051372 -0.000042720 -0.000000048 0.000079891 0.000021171 0.000000303 0.000219519 -0.000046440 -0.000000051 256.21339999999987 AuxInfo=1/0/N:19,16,15,14,12,18,13,21,11,10,17,8,7,9,5,20,4,6,3,2,1/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;s2;s4;s3;s3;s6;s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s1s17;s18s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000028598 EM64L-G09RevD.01 3-May-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:19,16,15,14,12,18,13,21,11,10,17,8,7,9,5,20,4,6,3,2,1/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;s2;s4;s3;s3;s6;s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s1s17;s18s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26650.inp" -scrdir="/scratch/" chk=000028598-Freq.chk nprocshared=8 mem=31GB #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 000028598 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| 0.000587 0.000168 0.007289 0.001462 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.607305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.3935743074 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:19,16,15,14,12,18,13,21,11,10,17,8,7,9,5,20,4,6,3,2,1/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;s2;s4;s3;s3;s6;s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s1s17;s18s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.195321 0.000000 7.420173 1.440742 0.000000 4.924077 1.435920 2.496691 0.000000 6.508742 1.455930 2.498416 2.509058 0.000000 3.717736 2.500033 3.823007 1.455494 2.892702 0.000000 7.594532 2.498686 1.442337 2.892514 3.822183 4.347960 0.000000 8.692663 2.504988 1.445055 3.818725 2.883741 5.004944 2.492811 0.000000 4.243301 2.866652 4.307161 2.503413 2.470924 1.452900 5.198975 5.176158 0.000000 5.668909 2.467993 3.775848 2.869391 1.403337 2.494172 4.966433 4.287058 1.425668 0.000000 5.209394 2.468314 2.845146 1.442202 3.810811 2.537074 2.463503 4.290142 3.843001 4.310622 0.000000 7.940535 2.504198 2.861812 3.822475 1.450594 4.343079 4.303948 2.464271 3.805761 2.492304 4.971873 0.000000 6.570211 2.849559 2.475275 2.471277 4.305451 3.807901 1.440444 3.797774 4.974378 5.146618 1.386553 5.160498 0.000000 8.885974 2.876397 2.493779 4.312275 2.467965 5.182772 3.811880 1.451024 4.938852 3.750837 5.157838 1.379076 4.968923 0.000000 8.967171 3.796091 2.477638 4.318339 4.975937 5.773714 1.425927 2.853532 6.585355 6.230413 3.774058 5.143349 2.509150 4.304445 0.000000 9.890829 3.791541 2.470846 4.967529 4.301256 6.266545 2.847494 1.417570 6.559021 5.704539 5.128016 3.762780 4.287618 2.506349 2.448674 0.000000 2.392974 3.825555 5.027210 2.531417 4.319483 1.428030 5.266445 6.310958 2.474922 3.782231 2.997534 5.770067 4.383985 6.591242 6.667422 7.497856 0.000000 3.733341 4.301351 5.741860 3.811674 3.779600 2.489245 6.602272 6.576230 1.434706 2.487207 5.025384 4.979280 6.261670 6.217601 8.001083 7.971357 2.830179 0.000000 10.010841 4.291935 2.851200 5.166960 5.163968 6.586263 2.459692 2.463453 7.158264 6.533290 4.923157 4.927724 3.789846 3.800977 1.406486 1.415247 7.648956 8.592934 0.000000 1.406043 4.957387 6.263978 3.804987 5.142996 2.458055 6.624558 7.461733 2.837904 4.263570 4.395114 6.562167 5.781385 7.554174 8.036408 8.719462 1.397922 2.434904 8.968583 0.000000 2.479261 5.164004 6.579544 4.324039 4.936931 2.869088 7.215655 7.588847 2.466435 3.765868 5.259274 6.238684 6.608533 7.404538 8.640899 8.941030 2.463412 1.392646 9.402113 1.431657 0.000000 6.279819 3.464443 4.659835 3.966725 2.164580 3.482021 5.940338 4.923117 2.179022 1.097350 5.407940 2.718065 6.217137 4.091867 7.137132 6.322479 4.652087 2.704245 7.295328 4.887998 4.093234 0.000000 4.564655 3.461858 3.938855 2.198095 4.700288 2.771572 3.445341 5.383790 4.212169 4.966897 1.093793 5.954782 2.139163 6.227904 4.646318 6.190814 2.667564 5.172708 5.887161 4.011339 5.110924 6.049568 0.000000 8.375053 3.487825 3.958193 4.696325 2.192164 4.966967 5.400408 3.462843 4.136175 2.713734 5.943532 1.096527 6.226858 2.153715 6.215348 4.656994 6.363527 5.078517 5.908908 6.971742 6.428528 2.476760 6.877378 0.000000 7.026406 3.945962 3.464826 3.463688 5.401843 4.692007 2.188649 4.676573 5.953454 6.218420 2.156672 6.227636 1.096406 5.942975 2.736024 4.922500 5.032994 7.177955 4.136050 6.417441 7.387164 7.296576 2.462522 7.302803 0.000000 9.944504 3.972630 3.478342 5.408541 3.466038 6.255123 4.683524 2.194737 5.917800 4.644463 6.222591 2.154970 5.937475 1.096387 4.928613 2.728324 7.670610 7.131532 4.138465 8.597424 8.371387 4.801346 7.300758 2.493680 6.859483 0.000000 9.305482 4.675748 3.467454 4.953311 5.950147 6.390858 2.180723 3.949786 7.352433 7.141130 4.119481 6.213900 2.738699 5.400686 1.096255 3.443684 7.110147 8.736092 2.176745 8.504492 9.249091 8.094578 4.803217 7.293365 2.507307 6.008651 0.000000 10.846812 4.674517 3.462497 5.941413 4.934900 7.173920 3.943907 2.173606 7.317250 6.319661 6.198317 4.102587 5.384025 2.729426 3.440384 1.096418 8.458115 8.694774 2.181520 9.631755 9.749363 6.793323 7.269573 4.813507 6.002791 2.491537 4.347524 0.000000 2.560315 4.227799 5.214295 2.803854 5.006881 2.206234 5.149170 6.598494 3.481741 4.691671 2.703519 6.437819 4.031850 7.092961 6.477320 7.653287 1.092296 3.921290 7.601367 2.135035 3.434274 5.633704 2.007609 7.143660 4.470055 8.188234 6.757898 8.675520 0.000000 4.632465 4.923570 6.338081 4.683587 4.103054 3.476942 7.345125 6.983745 2.183206 2.702778 5.984629 5.071889 7.154763 6.403769 8.705962 8.400064 3.926200 1.096042 9.162820 3.433746 2.159473 2.455057 6.216010 4.931608 8.118293 7.208085 9.512996 9.018760 5.017305 0.000000 11.041878 5.387495 3.946758 6.236598 6.231188 7.665862 3.451076 3.451280 8.253777 7.610512 5.897892 5.896486 4.676806 4.681010 2.171145 2.177193 8.696029 9.688432 1.095563 10.030435 10.491237 8.344670 6.809389 6.826835 4.839454 4.832552 2.506269 2.507269 8.595842 10.251675 0.000000 2.736248 6.234970 7.658988 5.421883 5.910362 3.966854 8.313456 8.630165 3.463705 4.654131 6.332364 7.146396 7.691223 8.366842 9.738630 9.997174 3.453424 2.168769 10.489390 2.199608 1.097847 4.794651 6.120837 7.225134 8.444969 9.296795 10.343257 10.779447 4.327833 2.498954 11.580065 0.000000 0.989178 6.942306 8.227375 5.745488 7.099716 4.442318 8.491144 9.447258 4.711297 6.118318 6.143633 8.498145 7.515805 9.530284 9.880072 10.690952 3.233430 3.913548 10.882376 1.988907 2.532828 6.587593 5.540193 8.828803 8.002713 10.563190 10.254170 11.615341 3.532747 4.642518 11.927886 2.366292 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:19,16,15,14,12,18,13,21,11,10,17,8,7,9,5,20,4,6,3,2,1/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;s2;s4;s3;s3;s6;s5s9;s4;s5;s7s11;s8s12;s7;s8;s6;s9;s15s16;s1s17;s18s20;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7591276 0.2043885 0.1610321 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= 10029 LenP2D= 33319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.43D-04 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= 226 226 227 227 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -843.245150274273 -843.333015351450 -0.087865077177 -843.466592492561 -0.133577141111 -843.470527434250 -0.003934941689 -843.481841603636 -0.011314169386 -843.485026058255 -0.003184454618 -843.485178357457 -0.000152299202 -843.485197301235 -0.000018943778 -843.485199663838 -0.000002362603 -843.485146030018 0.000053633819 -843.485145793887 0.000000236131 -843.485146255893 -0.000000462006 -843.485146340418 -0.000000084525 -843.485146356196 -0.000000015778 -843.485146356727 -0.000000000531 -843.485146356762 -0.000000000035 -843.485146356812 -0.000000000050 -843.485146357 17 8.391885596007e+02 -4.873516977733e+03 1.734449697468e+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= 4160749568 MDV= 3782561765 LenX= 3782561765 LenY= 3782506568 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384499992. 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= 2.45D+03 3.68D+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= 4.26D+02 4.35D+00. 99 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 4.10D+00 2.05D-01. 99 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.56D-03 4.38D-03. 88 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.95D-07 4.47D-05. 20 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 2.44D-11 6.42D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 8.45D-15 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 506 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.878 16.218 245.895 -0.002 0.001 81.216 1120.867 84.747 609.056 -0.006 0.003 125.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2104S Wed May 3 20:53:34 2017 -18.79847 -9.97405 -9.92427 -9.91906 -9.91889 -9.91866 -9.91819 -9.91695 -9.91655 -9.91653 -9.91650 -9.91626 -9.90736 -9.90735 -9.90716 -9.90677 -9.90655 -9.90638 -9.90559 -9.90546 -9.90452 -0.97604 -0.81398 -0.79001 -0.75833 -0.75332 -0.71588 -0.70510 -0.68035 -0.67677 -0.66078 -0.63771 -0.58569 -0.57684 -0.56787 -0.55315 -0.54394 -0.52022 -0.49642 -0.46867 -0.46463 -0.45835 -0.44701 -0.42773 -0.42184 -0.40725 -0.39545 -0.38778 -0.37869 -0.37425 -0.37287 -0.35951 -0.35863 -0.35319 -0.34923 -0.34705 -0.32657 -0.32421 -0.32181 -0.30647 -0.30230 -0.29009 -0.28943 -0.27878 -0.25825 -0.24631 -0.22930 -0.21392 -0.20739 -0.16902 -0.09094 -0.06463 -0.04101 -0.03564 -0.01330 0.00625 0.02706 0.05433 0.06724 0.08459 0.09667 0.10604 0.10942 0.11814 0.11866 0.12119 0.12915 0.13917 0.14241 0.15189 0.16639 0.17292 0.17516 0.18244 0.19060 0.20409 0.20820 0.21383 0.22820 0.23104 0.23450 0.24059 0.24919 0.25364 0.25861 0.26298 0.27081 0.28099 0.28274 0.29022 0.29501 0.29595 0.30557 0.30848 0.32065 0.32416 0.33084 0.33938 0.34044 0.34198 0.34539 0.34760 0.34930 0.35686 0.35905 0.36844 0.36938 0.38059 0.38478 0.38600 0.38715 0.39096 0.39516 0.39574 0.40327 0.40899 0.41308 0.41708 0.42897 0.43465 0.44350 0.44862 0.45745 0.46659 0.47339 0.48662 0.49082 0.49718 0.49990 0.51427 0.52121 0.53030 0.54605 0.55828 0.56635 0.57551 0.59714 0.60048 0.61918 0.62181 0.62962 0.64488 0.64813 0.65906 0.66431 0.67903 0.69646 0.69878 0.70272 0.71507 0.72169 0.73462 0.77010 0.79167 0.81029 0.84245 0.85379 0.88345 0.88492 0.90443 0.94252 0.94528 0.96503 0.97166 0.97630 0.98779 0.99416 1.00492 1.00836 1.02012 1.02335 1.05486 1.07521 1.08668 1.11454 1.13362 1.16345 1.17263 1.19155 1.20272 1.21324 1.24692 1.25688 1.26372 1.28469 1.30328 1.36535 1.39622 1.40446 1.42956 1.45783 1.50003 1.72412 22.22880 22.43241 22.49565 22.51862 22.53999 22.56377 22.60555 22.61560 22.64012 22.65832 22.69308 22.70611 22.72053 22.75575 22.76636 22.76743 22.78614 22.79643 22.80249 22.83239 41.51420 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 -0.431902 0.012215 -0.007535 0.299398 0.528281 0.206228 0.495762 0.477359 0.482569 -0.828229 -0.434567 -0.508014 -0.520062 -0.485136 -0.469651 -0.469693 -0.501404 -0.444388 -0.244879 0.285609 -0.415305 0.248405 0.226791 0.241409 0.236590 0.236407 0.243103 0.240459 0.249440 0.244999 0.226436 0.222414 0.356893 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 -0.075009 0.012215 -0.007535 0.299398 0.528281 0.206228 0.495762 0.477359 0.482569 -0.579824 -0.207776 -0.266605 -0.283472 -0.248728 -0.226548 -0.229234 -0.251964 -0.199389 -0.018443 0.285609 -0.192891 0.00000 5.54855028e-01 5.26274881e-01 1.97818250e-05 4.52877840e+02 1.62177566e+01 2.45895335e+02 -2.34945674e-03 1.14052954e-03 8.12164853e+01 0.0001 0.0005 0.0008 6.9265 7.7675 16.4775 54.2356 79.3858 151.9843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.2280 79.3840 151.9842 168.6832 171.3903 216.8199 226.1952 303.7519 305.6336 328.0280 334.2333 345.8843 416.8782 425.9785 434.8118 461.1393 479.5171 508.3956 511.4928 519.5780 523.7829 549.2351 551.6398 586.8640 607.7619 618.1494 685.3400 692.5246 712.6786 752.1599 765.9473 769.0494 796.8703 800.5258 806.7084 828.7016 847.0914 853.5543 869.3598 884.9530 912.3484 921.8494 936.5717 954.8071 975.7120 980.5941 983.9948 990.4255 1028.2576 1079.5842 1115.9978 1128.8993 1150.3575 1161.7396 1176.6112 1192.9943 1205.7435 1216.1394 1234.8347 1257.5089 1266.8996 1291.2695 1310.9007 1330.7379 1397.8394 1402.4573 1408.0732 1416.6972 1427.1393 1437.3682 1446.9266 1466.0029 1493.8876 1498.3389 1520.8357 1567.9619 1588.1928 1605.0224 1609.5581 1631.2510 1645.1674 3113.2046 3117.0702 3118.8330 3121.4955 3126.4803 3131.0781 3141.4043 3143.4308 3155.4419 3157.9499 3176.8753 3582.9295 5.8524 4.7745 4.5077 6.0252 4.5304 4.0252 4.3788 7.4011 4.7196 6.3532 1.3010 2.8174 3.4097 4.6028 5.5804 3.1876 6.1906 5.7418 3.6498 5.1484 3.2188 6.6801 2.8880 5.9855 3.7281 7.3795 6.9562 3.5648 3.0950 6.0101 1.8895 1.2960 5.9661 1.4644 5.3143 1.5949 4.6007 1.7858 2.4265 1.8735 1.5655 1.6890 5.0076 1.5439 1.3898 5.7236 1.3976 1.4358 3.5453 2.0038 2.4941 1.7679 1.3896 1.2438 1.2409 1.2894 1.4245 1.7268 1.7264 1.8644 2.0010 2.5645 2.2954 3.2068 4.8195 2.0803 3.6368 4.2106 3.0009 3.6148 4.8753 4.5564 3.3273 4.6569 4.7959 5.8308 6.8998 6.2869 6.7628 7.0138 6.7233 1.0873 1.0885 1.0886 1.0859 1.0878 1.0915 1.0971 1.0983 1.0990 1.0957 1.0901 1.0661 0.0101 0.0177 0.0613 0.1010 0.0784 0.1115 0.1320 0.4023 0.2598 0.4028 0.0856 0.1986 0.3491 0.4921 0.6216 0.3994 0.8387 0.8744 0.5626 0.8189 0.5203 1.1873 0.5178 1.2146 0.8113 1.6614 1.9250 1.0073 0.9262 2.0033 0.6531 0.4516 2.2321 0.5529 2.0377 0.6453 1.9451 0.7666 1.0805 0.8645 0.7678 0.8457 2.5880 0.8293 0.7796 3.2426 0.7973 0.8298 2.2086 1.3760 1.8302 1.3274 1.0835 0.9891 1.0122 1.0813 1.2201 1.5048 1.5510 1.7370 1.8923 2.5193 2.3241 3.3459 5.5484 2.4108 4.2483 4.9790 3.6010 4.4002 6.0138 5.7695 4.3750 6.1598 6.5356 8.4459 10.2541 9.5421 10.3227 10.9963 10.7215 6.2091 6.2310 6.2389 6.2339 6.2651 6.3047 6.3786 6.3940 6.4469 6.4383 6.4822 8.0639 0.4930 1.5621 3.3575 1.9489 0.1380 6.8636 0.6846 2.0540 0.5567 3.8485 121.8420 21.3025 2.5244 7.2529 2.9899 2.1202 0.2089 2.2293 0.8476 12.3932 5.1038 0.7510 2.5868 1.5213 4.9086 2.8485 0.0908 0.5721 25.9122 2.6556 36.9155 15.9229 35.0298 18.1584 1.5673 0.0645 0.1692 15.4355 36.8358 56.1059 5.8979 31.8526 42.0044 19.1142 3.6479 0.9071 3.6159 0.0566 6.6106 14.3269 21.7812 4.9118 269.3002 26.1615 1.3790 9.8667 22.8101 31.6685 6.1526 17.2493 10.4398 1.9862 48.8302 3.7546 11.9332 0.2775 6.6180 3.4465 3.6978 0.1891 5.0175 14.3798 71.1994 1.8873 26.0536 18.5763 0.4966 9.7551 11.2124 57.3684 79.7531 13.6698 3.1955 7.7805 0.6667 3.4075 16.9919 24.9373 43.4203 46.5639 18.3613 10.7089 84.6479 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 0.00 0.00 0.30 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.24 0.00 0.00 -0.01 0.00 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.20 0.00 0.00 0.12 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 -0.01 0.00 0.00 -0.26 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 0.33 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.30 0.00 0.00 0.14 0.00 0.00 0.37 0.00 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