Gaussian 09 GINC-KIMIK2026 CBGUSER 000219137 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,6,8,7,9,10,12,11,13,3,4,5,14,15,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29073.inp" -scrdir="/scratch/" chk=000219137.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000219137 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 16 16 16 17 17 17 14 16 15 17 4 5 18 19 6 8 7 9 10 20 11 21 12 22 13 23 14 24 15 25 14 26 15 27 28 29 30 31 32 33 1.3802 1.4469 1.3802 1.4469 1.5058 1.5058 1.1121 1.1121 1.4071 1.4011 1.4071 1.4011 1.3904 1.0897 1.3904 1.0897 1.3982 1.0907 1.3982 1.0907 1.4098 1.0871 1.4098 1.0871 1.3995 1.0841 1.3995 1.0841 1.0937 1.0936 1.0978 1.0936 1.0978 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 4 4 4 5 5 18 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 1 1 10 2 2 11 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 3 3 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 16 16 16 17 17 17 17 17 17 16 17 5 18 19 18 19 19 6 8 8 7 9 9 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 10 12 12 11 13 13 28 29 30 29 30 30 31 32 33 32 33 33 117.7612 117.761 112.5688 108.801 110.845 110.845 108.8012 104.6987 120.3107 120.1732 119.5126 120.3079 120.1759 119.5127 120.6807 119.9356 119.3837 120.6806 119.9333 119.3862 120.9568 119.6203 119.4215 120.9569 119.6229 119.4187 118.6849 121.7771 119.5379 118.6847 121.78 119.5352 118.4221 119.8907 121.6871 118.4219 119.8885 121.6895 112.6003 125.6571 121.7426 112.5981 125.6591 121.7428 110.3666 110.3626 101.8026 111.9249 110.979 110.9715 110.3654 101.8029 110.3637 110.9716 111.9248 110.979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 15 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 16 16 16 15 15 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 10 12 28 29 30 11 13 31 32 33 6 8 6 8 6 8 7 9 7 9 7 9 10 20 10 20 12 22 12 22 11 21 11 21 13 23 13 23 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 1 12 1 12 2 13 2 13 1 10 1 10 2 11 2 11 -179.9167 0.0555 62.0773 -62.1601 179.9638 -179.9757 -0.0127 -62.1126 -179.9902 62.1245 123.8669 -56.8154 -112.8643 66.4534 1.7458 -178.9365 123.8552 -56.8263 1.7343 -178.9472 -112.8758 66.4427 179.106 -0.8674 -0.2162 179.8104 -179.1477 1.2831 0.1754 -179.3938 179.1058 -0.8669 -0.2171 179.8101 -179.1483 1.2833 0.1756 -179.3928 0.1104 -179.9118 -179.9161 0.0617 0.1121 -179.9111 -179.915 0.0618 -0.0304 -179.9134 179.5396 -0.3434 -0.0305 -179.9118 179.5388 -0.3426 -179.9886 0.038 0.0332 -179.9402 -179.9989 0.0365 0.0238 -179.9409 179.9524 -0.0778 -0.1668 179.8029 179.9631 -0.0771 -0.1578 179.802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 198 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= 9045 NPrTT= 46158 LenC2= 7882 LenP2D= 25813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.06D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00690 0.01065 0.01071 0.01468 0.01486 0.01954 0.01957 0.02000 0.02013 0.02021 0.02025 0.02066 0.02070 0.02089 0.02091 0.02092 0.02093 0.02104 0.02105 0.02106 0.02135 0.02139 0.02168 0.04540 0.06180 0.09911 0.09937 0.10523 0.10593 0.10594 0.13020 0.14222 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16027 0.16054 0.16135 0.16799 0.21131 0.22000 0.22087 0.22929 0.22965 0.23996 0.24100 0.24759 0.24981 0.25000 0.25000 0.25781 0.29941 0.31779 0.32143 0.32383 0.32635 0.33763 0.33930 0.33958 0.34393 0.34394 0.34395 0.34711 0.34727 0.34848 0.34863 0.35082 0.35148 0.35228 0.35502 0.35793 0.38649 0.40566 0.41217 0.41595 0.41854 0.43370 0.44635 0.45062 0.45091 0.45703 0.45811 0.46818 0.49070 0.50070 0.51974 RFO step: Lambda=-1.17921603D-07. 1 2 0.00148017 0.00000085 0.00000093 0.00000084 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 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 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 2.65781 2.76552 2.65781 2.76552 2.88816 2.88816 2.09584 2.09584 2.68306 2.67567 2.68306 2.67567 2.66080 2.07344 2.66080 2.07345 2.67040 2.07200 2.67040 2.07200 2.67611 2.06795 2.67611 2.06795 2.67871 2.06810 2.67871 2.06810 2.09355 2.09348 2.07883 2.09348 2.07883 2.09355 2.04891 2.04892 2.02114 1.90677 1.88867 1.88867 1.90676 1.84380 2.10609 2.11974 2.05676 2.10609 2.11974 2.05676 2.12032 2.08447 2.07839 2.12032 2.08447 2.07839 2.12295 2.07986 2.08035 2.12295 2.07986 2.08035 2.08988 2.12171 2.07159 2.08988 2.12171 2.07160 2.08422 2.08578 2.11318 2.08422 2.08578 2.11318 2.01434 2.17661 2.09223 2.01434 2.17661 2.09223 1.94452 1.94450 1.83583 1.91039 1.91356 1.91369 1.94450 1.83583 1.94452 1.91369 1.91039 1.91357 3.14072 -0.00448 1.07200 -1.06698 -3.13916 3.14092 -0.00426 -1.06715 -3.13932 1.07183 2.35221 -0.82725 -1.79382 1.30990 0.20553 -2.97393 2.35228 -0.82719 0.20558 -2.97389 -1.79376 1.30996 3.09884 -0.04143 -0.00622 3.13670 -3.09923 0.05048 0.00553 -3.12795 3.09882 -0.04145 -0.00623 3.13669 -3.09921 0.05049 0.00554 -3.12794 0.00207 3.14137 -3.14085 -0.00155 0.00206 3.14137 -3.14085 -0.00154 -0.00070 3.14105 3.13278 -0.00865 -0.00071 3.14103 3.13278 -0.00867 3.14113 0.00296 0.00177 -3.13641 3.14117 0.00297 0.00180 -3.13640 -3.14146 -0.00363 -0.00003 3.13780 -3.14149 -0.00363 -0.00005 3.13781 -0.00001 0.00003 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 -0.00004 0.00004 -0.00005 -0.00006 0.00000 -0.00006 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00009 0.00006 -0.00001 -0.00001 0.00006 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 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 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 -0.00006 -0.00007 -0.00002 -0.00002 0.00004 -0.00004 0.00005 -0.00004 -0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00005 0.00000 0.00005 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00044 0.00023 -0.00008 -0.00008 0.00023 0.00019 0.00013 -0.00016 0.00004 0.00013 -0.00016 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00005 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00007 -0.00003 -0.00004 0.00007 -0.00003 0.00002 0.00000 -0.00010 0.00002 0.00001 0.00004 0.00000 -0.00010 0.00002 0.00004 0.00002 0.00001 0.00019 0.00025 0.00014 0.00011 0.00012 0.00017 0.00023 0.00012 0.00013 0.00016 -0.00159 -0.00116 -0.00183 -0.00140 -0.00153 -0.00110 -0.00159 -0.00116 -0.00153 -0.00110 -0.00183 -0.00140 0.00017 0.00043 -0.00024 0.00002 -0.00025 -0.00024 0.00017 0.00017 0.00017 0.00043 -0.00024 0.00002 -0.00025 -0.00024 0.00017 0.00017 0.00018 0.00017 -0.00008 -0.00009 0.00018 0.00017 -0.00008 -0.00009 -0.00003 -0.00011 -0.00004 -0.00012 -0.00003 -0.00011 -0.00004 -0.00012 0.00003 -0.00004 0.00003 -0.00003 0.00002 -0.00004 0.00003 -0.00003 -0.00010 -0.00003 -0.00002 0.00005 -0.00010 -0.00003 -0.00002 0.00005 -0.00005 0.00008 -0.00005 0.00008 0.00004 0.00004 -0.00005 -0.00005 0.00006 -0.00006 0.00006 -0.00006 -0.00009 0.00000 -0.00009 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00005 0.00002 0.00005 0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00011 0.00009 -0.00005 -0.00005 0.00009 0.00007 0.00001 0.00009 -0.00010 0.00001 0.00009 -0.00010 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00010 0.00005 -0.00015 0.00010 0.00005 -0.00015 0.00008 0.00002 -0.00010 0.00008 0.00002 -0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00010 -0.00004 0.00013 -0.00009 -0.00004 0.00013 -0.00009 -0.00014 0.00007 -0.00007 -0.00002 0.00011 0.00006 0.00007 -0.00007 -0.00014 0.00006 -0.00002 0.00011 0.00022 0.00044 -0.00029 -0.00021 -0.00028 0.00016 0.00037 -0.00016 -0.00023 -0.00024 0.00053 0.00039 0.00045 0.00030 0.00054 0.00040 0.00054 0.00040 0.00055 0.00040 0.00045 0.00031 0.00038 -0.00006 0.00052 0.00008 -0.00010 0.00004 -0.00024 -0.00010 0.00038 -0.00006 0.00052 0.00008 -0.00010 0.00004 -0.00024 -0.00010 -0.00051 -0.00037 -0.00007 0.00007 -0.00051 -0.00037 -0.00007 0.00007 -0.00005 0.00012 -0.00019 -0.00002 -0.00005 0.00013 -0.00019 -0.00001 0.00041 0.00021 0.00028 0.00007 0.00041 0.00021 0.00027 0.00007 -0.00016 0.00007 -0.00033 -0.00011 -0.00015 0.00007 -0.00033 -0.00011 -0.00009 0.00011 -0.00008 0.00011 -0.00002 -0.00002 -0.00007 -0.00007 0.00011 -0.00010 0.00011 -0.00010 -0.00013 0.00001 -0.00013 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00006 0.00005 0.00006 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 -0.00002 -0.00002 -0.00055 0.00032 -0.00013 -0.00013 0.00032 0.00025 0.00014 -0.00007 -0.00006 0.00014 -0.00007 -0.00006 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00006 0.00006 0.00010 -0.00016 0.00006 0.00010 -0.00016 0.00009 0.00006 -0.00014 0.00009 0.00006 -0.00014 0.00003 -0.00015 0.00012 0.00003 -0.00015 0.00012 -0.00009 0.00020 -0.00011 -0.00009 0.00020 -0.00011 -0.00012 0.00007 -0.00017 0.00000 0.00012 0.00010 0.00007 -0.00017 -0.00012 0.00010 0.00000 0.00012 0.00041 0.00069 -0.00014 -0.00011 -0.00016 0.00033 0.00061 -0.00004 -0.00010 -0.00008 -0.00106 -0.00078 -0.00138 -0.00110 -0.00098 -0.00070 -0.00105 -0.00077 -0.00098 -0.00070 -0.00138 -0.00109 0.00056 0.00037 0.00028 0.00010 -0.00035 -0.00020 -0.00007 0.00008 0.00055 0.00037 0.00028 0.00010 -0.00035 -0.00021 -0.00007 0.00008 -0.00033 -0.00020 -0.00015 -0.00002 -0.00033 -0.00020 -0.00015 -0.00002 -0.00008 0.00001 -0.00023 -0.00014 -0.00008 0.00002 -0.00023 -0.00013 0.00044 0.00017 0.00031 0.00004 0.00043 0.00017 0.00030 0.00004 -0.00026 0.00003 -0.00036 -0.00006 -0.00025 0.00003 -0.00035 -0.00006 2.65773 2.76563 2.65773 2.76564 2.88813 2.88813 2.09577 2.09577 2.68317 2.67557 2.68317 2.67557 2.66067 2.07346 2.66067 2.07346 2.67038 2.07201 2.67037 2.07201 2.67617 2.06800 2.67617 2.06800 2.67872 2.06808 2.67872 2.06808 2.09355 2.09347 2.07878 2.09347 2.07878 2.09355 2.04890 2.04890 2.02059 1.90709 1.88854 1.88854 1.90708 1.84405 2.10623 2.11968 2.05670 2.10623 2.11968 2.05670 2.12032 2.08442 2.07845 2.12032 2.08442 2.07845 2.12301 2.07996 2.08018 2.12301 2.07996 2.08018 2.08997 2.12177 2.07145 2.08997 2.12176 2.07145 2.08425 2.08563 2.11330 2.08425 2.08563 2.11330 2.01426 2.17681 2.09211 2.01426 2.17681 2.09211 1.94441 1.94456 1.83566 1.91038 1.91368 1.91379 1.94456 1.83566 1.94440 1.91379 1.91039 1.91369 3.14112 -0.00379 1.07185 -1.06708 -3.13932 3.14125 -0.00365 -1.06719 -3.13942 1.07175 2.35115 -0.82802 -1.79520 1.30881 0.20454 -2.97463 2.35123 -0.82796 0.20460 -2.97458 -1.79514 1.30886 3.09939 -0.04105 -0.00594 3.13680 -3.09958 0.05027 0.00546 -3.12787 3.09938 -0.04107 -0.00595 3.13679 -3.09956 0.05029 0.00547 -3.12787 0.00174 3.14117 -3.14100 -0.00157 0.00173 3.14117 -3.14100 -0.00156 -0.00079 3.14106 3.13255 -0.00879 -0.00079 3.14105 3.13255 -0.00880 3.14157 0.00313 0.00208 -3.13636 -3.14159 0.00314 0.00210 -3.13636 3.14146 -0.00359 -0.00039 3.13775 3.14144 -0.00360 -0.00040 3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000020 0.004297 0.001481 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.160427e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 16 16 16 17 17 17 14 16 15 17 4 5 18 19 6 8 7 9 10 20 11 21 12 22 13 23 14 24 15 25 14 26 15 27 28 29 30 31 32 33 1.4065 1.4635 1.4065 1.4635 1.5283 1.5283 1.1091 1.1091 1.4198 1.4159 1.4198 1.4159 1.408 1.0972 1.408 1.0972 1.4131 1.0965 1.4131 1.0965 1.4161 1.0943 1.4161 1.0943 1.4175 1.0944 1.4175 1.0944 1.1079 1.1078 1.1001 1.1078 1.1001 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 15 4 4 4 5 5 18 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 1 1 10 2 2 11 1 1 1 28 28 29 2 2 2 31 31 32 1 2 3 3 3 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 16 16 16 17 17 17 17 17 17 16 17 5 18 19 18 19 19 6 8 8 7 9 9 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 10 12 12 11 13 13 28 29 30 29 30 30 31 32 33 32 33 33 117.3941 117.3943 115.8027 109.2498 108.2131 108.2131 109.2492 105.6417 120.67 121.4524 117.8435 120.67 121.4524 117.8435 121.4854 119.4313 119.0832 121.4854 119.4314 119.0832 121.6359 119.1674 119.1951 121.6359 119.1673 119.1952 119.7412 121.565 118.6936 119.7412 121.5648 118.6938 119.4171 119.5065 121.0764 119.4172 119.5066 121.0762 115.4134 124.7105 119.8758 115.4135 124.7106 119.8757 111.413 111.4114 105.1851 109.4571 109.6389 109.6466 111.4114 105.1851 111.4129 109.6463 109.4572 109.6392 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 16 16 14 14 14 17 17 15 15 15 5 5 18 18 19 19 4 4 18 18 19 19 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 16 16 16 15 15 17 17 17 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 10 12 28 29 30 11 13 31 32 33 6 8 6 8 6 8 7 9 7 9 7 9 10 20 10 20 12 22 12 22 11 21 11 21 13 23 13 23 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 1 12 1 12 2 13 2 13 1 10 1 10 2 11 2 179.9498 -0.2568 61.4209 -61.1334 -179.8604 179.9612 -0.244 -61.1433 -179.8699 61.4111 134.7719 -47.3977 -102.7784 75.052 11.7758 -170.3938 134.7758 -47.3943 11.779 -170.3911 -102.775 75.055 177.5503 -2.3735 -0.3566 179.7196 -177.5725 2.892 0.3171 -179.2184 177.5496 -2.3747 -0.3568 179.7189 -177.5715 2.893 0.3176 -179.2179 0.1185 179.9872 -179.9574 -0.0887 0.1182 179.9872 -179.9573 -0.0883 -0.0403 179.9688 179.4951 -0.4958 -0.0405 179.968 179.4948 -0.4967 179.9737 0.1695 0.1013 -179.7029 -180.0244 0.1702 0.1029 -179.7026 180.0074 -0.2078 -0.0018 179.783 180.0056 -0.2081 -0.003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:16,17,6,8,7,9,10,12,11,13,3,4,5,14,15,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.560731 0.000000 5.664190 5.664176 0.000000 4.159186 6.422146 1.505781 0.000000 6.422177 4.159180 1.505776 2.505022 0.000000 3.608216 7.470872 2.527042 1.407096 3.618978 0.000000 7.470726 3.608187 2.527033 3.618904 1.407131 4.874858 0.000000 3.709711 6.441689 2.520177 1.401111 3.054391 2.425987 3.852822 0.000000 6.441985 3.709726 2.520175 3.054503 1.401075 3.853080 2.425987 3.571941 0.000000 2.321187 8.396872 3.808214 2.430981 4.783045 1.390398 6.004217 2.806862 4.870280 0.000000 8.396762 2.321184 3.808182 4.782976 2.430983 6.004254 1.390366 4.869998 2.806862 7.065849 0.000000 2.472946 7.491121 3.812049 2.435878 4.374678 2.813610 5.207053 1.398202 4.655345 2.454003 6.127182 0.000000 7.491435 2.472940 3.812069 4.374788 2.435875 5.207336 2.813610 4.655298 1.398232 6.127489 2.454006 5.666535 0.000000 1.380179 8.389693 4.290888 2.785189 5.070151 2.408826 6.123083 2.403394 5.191957 1.409789 7.100199 1.399506 6.311978 0.000000 8.389779 1.380180 4.290878 5.070161 2.785185 6.123238 2.408824 5.191765 2.403391 7.100342 1.409820 6.311791 1.399474 7.165491 0.000000 1.446938 9.956669 6.560490 5.079937 7.164144 4.824672 8.050624 4.268995 7.202393 3.661303 8.873791 2.873537 8.108256 2.420519 8.885412 0.000000 9.957417 1.446942 6.560510 7.164402 5.079951 8.051030 4.824665 7.202641 4.269043 8.874333 3.661313 8.108640 2.873557 8.885953 2.420519 10.349365 0.000000 6.115186 6.123620 1.112065 2.140889 2.166973 3.194489 2.617712 2.855395 3.442994 4.391930 4.006403 4.157547 4.602352 4.759070 4.802478 6.922815 7.182393 0.000000 6.123676 6.115235 1.112062 2.166976 2.140884 2.617755 3.194559 3.443008 2.855331 4.006477 4.391962 4.602356 4.157535 4.802515 4.759079 7.182411 6.922686 1.760952 0.000000 4.467148 7.740390 2.734111 2.167409 3.872269 1.089692 5.167225 3.414179 4.054228 2.146492 6.300786 3.903299 5.423101 3.398367 6.388244 5.775596 8.286871 3.421728 2.355395 0.000000 7.740038 4.467143 2.734044 3.872082 2.167415 5.167070 1.089691 4.053872 3.414157 6.300578 2.146489 5.422686 3.903299 6.387927 3.398387 8.286433 5.775606 2.355284 3.421784 5.466761 0.000000 4.615195 5.861695 2.720231 2.159519 2.873951 3.413979 3.286202 1.090747 3.560086 3.897569 4.208113 2.154770 4.433751 3.393647 4.689752 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13229 0.85938 0.94341 0.89185 1.11932 1.14216 1.18900 0.31216 0.30347 0.36832 1.13229 0.85938 0.94341 0.89185 1.11949 1.14207 1.18891 0.31229 0.30335 0.36832 1.17419 0.81410 0.71741 0.73840 0.87550 0.89522 0.93708 0.09833 0.17254 0.33161 1.17434 0.81399 0.75402 0.37103 0.87514 0.84878 0.88274 -0.04134 -0.04106 -0.17744 1.17434 0.81399 0.75402 0.37104 0.87508 0.84889 0.88269 -0.04115 -0.04148 -0.17721 1.17437 0.81402 0.75193 0.54071 0.88646 0.85259 0.88876 0.12409 0.22839 0.18552 1.17437 0.81402 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0.51997 0.23592 0.51997 0.23592 0.51730 0.26134 0.51729 0.26120 0.51456 0.24268 0.51729 0.26120 0.51456 0.24268 0.51731 0.26134 0.0006 -1.9033 0.0003 1.9033 -95.7497 -92.0935 -95.2195 0.0036 10.1257 -0.0034 -1.3955 2.2607 -0.8653 0.0036 10.1257 -0.0034 0.1360 -32.8134 0.0004 0.0875 -87.1365 -0.0334 0.0185 1.2203 0.0141 -32.6806 -6257.0390 -999.4156 -534.6372 0.9861 377.6212 0.7355 -0.1543 97.5396 -0.1143 -1100.7925 -1152.3743 -249.0165 -0.0700 51.6345 0.2951 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,6,8,7,9,10,12,11,13,3,4,5,14,15,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.015591 0.000000 5.782392 5.782392 0.000000 4.255441 6.636531 1.528347 0.000000 6.636518 4.255441 1.528348 2.589431 0.000000 3.688271 7.809191 2.562320 1.419814 3.776940 0.000000 7.809226 3.688271 2.562321 3.776961 1.419813 5.038309 0.000000 3.765709 6.629370 2.568839 1.415905 3.114674 2.428690 4.108046 0.000000 6.629294 3.765708 2.568839 3.114650 1.415905 4.107988 2.428689 3.463481 0.000000 2.386009 8.802848 3.864829 2.467119 4.964758 1.408036 6.230984 2.816992 5.121998 0.000000 8.802874 2.386009 3.864830 4.964777 2.467118 6.230972 1.408037 5.122065 2.816991 7.365166 0.000000 2.501591 7.768661 3.874454 2.469945 4.481775 2.820739 5.503751 1.413113 4.620334 2.452471 6.449530 0.000000 7.768592 2.501591 3.874453 4.481761 2.469944 5.503693 2.820738 4.620358 1.413112 6.449465 2.452470 5.710585 0.000000 1.406455 8.787498 4.379843 2.852162 5.252413 2.442612 6.427472 2.444162 5.338511 1.416134 7.461293 1.417511 6.541417 0.000000 8.787482 1.406455 4.379843 5.252419 2.852163 6.427437 2.442612 5.338567 2.444162 7.461262 1.416134 6.541461 1.417511 7.513299 0.000000 1.463451 10.342121 6.656645 5.155641 7.326688 4.893712 8.383862 4.302202 7.270672 3.724407 9.263070 2.890094 8.262272 2.452320 9.210798 0.000000 10.341998 1.463452 6.656649 7.326661 5.155643 8.383798 4.893714 7.270656 4.302204 9.262983 3.724408 8.262223 2.890096 9.210713 2.452321 10.623664 0.000000 6.217259 6.199079 1.109068 2.164150 2.150687 3.163614 2.615010 2.972283 3.451092 4.394711 4.020536 4.263073 4.618445 4.839184 4.842038 7.030066 7.239849 0.000000 6.199074 6.217232 1.109069 2.150687 2.164143 2.615004 3.163584 3.451094 2.972297 4.020529 4.394683 4.618446 4.263073 4.842034 4.839166 7.239848 7.030090 1.767301 0.000000 4.550711 8.102423 2.762377 2.179623 4.045886 1.097220 5.279480 3.426268 4.415056 2.165264 6.493127 3.917924 5.810438 3.432138 6.718520 5.853383 8.688156 3.345960 2.355135 0.000000 8.102493 4.550711 2.762379 4.045919 2.179623 5.279504 1.097220 4.415120 3.426268 6.493167 2.165264 5.810512 3.917924 6.718582 3.432138 8.688221 5.853384 2.355147 3.345924 5.476217 0.000000 4.663591 5.928587 2.770072 2.172610 2.860909 3.424390 3.556574 1.096453 3.274673 3.913401 4.430983 2.170405 4.209537 3.434538 4.711025 4.956334 6.653077 3.016323 3.818216 4.335609 3.874417 0.000000 5.928448 4.663592 2.770070 2.860856 2.172609 3.556486 3.424388 3.274626 1.096453 4.430872 3.913400 4.209455 2.170405 4.710912 3.434538 6.653048 4.956337 3.818208 3.016358 3.874342 4.335608 3.393151 0.000000 2.563981 9.742451 4.750293 3.464793 5.902891 2.189347 7.194807 3.911152 6.010935 1.094314 8.339182 3.435397 7.336721 2.165885 8.403378 4.023923 10.147447 5.271331 4.716039 2.514348 7.443049 5.007515 5.238194 0.000000 9.742502 2.563984 4.750292 5.902915 3.464791 7.194804 2.189345 6.011012 3.911151 8.339196 1.094314 7.336804 3.435397 8.403428 2.165887 10.147552 4.023926 4.716045 5.271294 7.443013 2.514345 5.238311 5.007514 9.324985 0.000000 2.791882 8.006173 4.740013 3.452341 5.145474 3.914992 6.022746 2.172085 5.217209 3.451483 6.834083 1.094391 6.132099 2.192839 6.885051 2.586711 8.454319 5.050655 5.580302 5.012203 6.334019 2.486977 4.885087 4.346701 7.656479 0.000000 8.006072 2.791880 4.740013 5.145453 3.452341 6.022675 3.914991 5.217225 2.172085 6.833997 3.451481 6.132085 1.094391 6.884985 2.192837 8.454366 2.586711 5.580300 5.050661 6.333933 5.012202 4.885165 2.486979 7.656371 4.346701 6.497389 0.000000 2.133745 9.750832 6.659743 5.208436 7.108615 5.124670 8.155386 4.227737 6.878334 4.094978 8.894620 2.876270 7.731396 2.777824 8.705105 1.107858 9.922810 7.133689 7.296893 6.124761 8.574624 4.747134 6.256255 4.522216 9.787393 2.378942 7.822172 0.000000 2.133697 10.383402 6.640768 5.204663 7.333922 5.122277 8.256830 4.225805 7.450682 4.093109 9.164955 2.875581 8.442033 2.775741 9.251961 1.107821 10.785693 6.849207 7.324496 6.122740 8.448141 4.749253 6.974544 4.521866 9.972731 2.381436 8.745150 1.808937 0.000000 2.048226 11.381509 7.655063 6.136955 8.370699 5.719071 9.458795 5.369347 8.278315 4.434054 10.343717 3.963393 9.268948 3.330436 10.259922 1.100068 11.608408 8.034986 8.171230 6.598928 9.761057 6.053244 7.601071 4.493274 11.238898 3.680510 9.406855 1.804633 1.804688 0.000000 10.383289 2.133699 6.640882 7.333973 5.204772 8.256833 5.122396 7.450726 4.225887 9.164911 4.093214 8.442020 2.875639 9.251906 2.775815 10.785702 1.107822 7.324621 6.849349 8.448152 6.122868 6.974639 4.749321 9.972664 4.521971 8.745125 2.381430 10.107777 11.038484 11.740524 0.000000 11.381374 2.048225 7.655067 8.370668 6.136957 9.458731 5.719072 8.278288 5.369348 10.343626 4.434054 9.268885 3.963396 10.259827 3.330437 11.608389 1.100068 8.171230 8.035014 9.760996 6.598928 7.601084 6.053247 11.238791 4.493276 9.406788 3.680511 10.881551 11.740501 12.593737 1.804686 0.000000 9.750623 2.133744 6.659641 7.108487 5.208334 8.155239 5.124558 6.878206 4.227662 8.894453 4.094876 7.731241 2.876219 8.704930 2.777755 9.922731 1.107858 7.296767 7.133626 8.574486 6.124639 6.256158 4.747074 9.787218 4.522119 7.822014 2.378952 9.153490 10.107687 10.881500 1.808938 1.804636 0.000000 1.0654775 0.1757910 0.1626516 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= 195 195 195 195 195 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 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 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= 9045 NPrTT= 46158 LenC2= 7816 LenP2D= 25531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.11D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.383261831164 -730.475511505142 -0.092249673978 -730.605129990656 -0.129618485513 -730.330361408951 0.274768581705 -730.610583847265 -0.280222438314 -730.642705912844 -0.032122065579 -730.642810177498 -0.000104264654 -730.642843350388 -0.000033172889 -730.642917240793 -0.000073890406 -730.642917279645 -0.000000038852 -730.642918107474 -0.000000827828 -730.642918270340 -0.000000162866 -730.642918305673 -0.000000035334 -730.642918307517 -0.000000001844 -730.642918307684 -0.000000000167 -730.642918307692 -0.000000000007 -730.642918308 16 7.277619234041e+02 -3.893400718279e+03 1.339450438431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.19877792e-04 -7.48798372e-01 1.20727399e-04 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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009771977 -0.003148925 0.005251056 0.009774384 -0.003147116 -0.005245376 0.000002101 0.014503443 0.000007417 0.003374819 0.007705233 0.002961636 -0.003360036 0.007726409 -0.002988343 0.001338733 0.003648111 0.003446114 -0.001364239 0.003659299 -0.003426385 0.003618499 -0.000146470 -0.004100506 -0.003596803 -0.000169251 0.004115044 0.000560092 -0.000302088 -0.000643704 -0.000541809 -0.000327705 0.000654532 -0.000372077 -0.003066381 -0.003841567 0.000346383 -0.003059113 0.003856940 -0.005285986 0.005050867 0.011825399 0.005289910 0.005059541 -0.011856573 -0.008738874 0.001434324 0.010337841 0.008726708 0.001421119 -0.010349090 0.003664398 -0.002330337 0.000346310 -0.003666217 -0.002326456 -0.000346678 0.001913853 0.003573733 0.002710161 -0.001908985 0.003577165 -0.002708897 0.002780915 -0.000282206 -0.002503176 -0.002784412 -0.000278845 0.002504265 -0.003814017 -0.000932974 0.002546716 0.003810943 -0.000932177 -0.002549637 -0.001974696 -0.004667178 -0.004645063 0.001974834 -0.004673007 0.004640884 0.003901456 -0.007797037 -0.003891982 -0.001437767 -0.000229012 -0.009418526 -0.002368621 -0.005759956 -0.005578708 0.001438371 -0.000223314 0.009416378 0.002368042 -0.005761408 0.005576778 -0.003897922 -0.007798286 0.003896741 0.014503443 0.004834288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.651298297956 -730.652261936276 -0.000963638320 -730.652264267666 -0.000002331389 -730.652264838222 -0.000000570557 -730.652048081777 0.000216756445 -730.652048437945 -0.000000356168 -730.652048340798 0.000000097147 -730.652048680376 -0.000000339578 -730.652048689750 -0.000000009374 -730.652048690042 -0.000000000292 -730.652048690118 -0.000000000076 -730.652048690126 -0.000000000008 -730.652048690 12 7.269381585143e+02 -3.854904118633e+03 1.320646546899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787854 -18.787854 -9.958757 -9.958753 -9.948386 -9.948386 -9.905094 -9.905094 -9.902406 -9.902400 -9.900758 -9.900756 -9.900216 -9.899938 -9.899937 -9.897927 -9.897924 -0.962882 -0.962878 -0.778065 -0.767783 -0.711284 -0.679561 -0.674476 -0.672376 -0.647827 -0.624756 -0.591552 -0.549568 -0.547793 -0.525692 -0.509401 -0.476420 -0.472925 -0.430861 -0.429519 -0.420084 -0.409315 -0.409286 -0.399496 -0.393349 -0.392392 -0.377192 -0.371428 -0.371004 -0.360709 -0.349788 -0.335987 -0.325169 -0.324169 -0.309228 -0.302841 -0.299924 -0.275323 -0.273952 -0.269828 -0.260921 -0.224059 -0.221328 -0.189599 -0.180234 -0.039438 -0.029875 -0.023137 -0.017731 0.046720 0.047376 0.090273 0.091636 0.095690 0.099196 0.100743 0.103666 0.123013 0.137061 0.148135 0.150971 0.153793 0.156748 0.159601 0.161766 0.169980 0.170348 0.171993 0.179151 0.187591 0.188266 0.199321 0.199623 0.212291 0.220057 0.232788 0.233522 0.235742 0.238156 0.276862 0.282394 0.292099 0.293660 0.299585 0.301518 0.301558 0.301567 0.315192 0.320912 0.324763 0.342367 0.344586 0.349627 0.358990 0.363155 0.375885 0.379593 0.388023 0.398532 0.400182 0.401566 0.404650 0.411666 0.419649 0.430960 0.433717 0.433761 0.441157 0.442448 0.448383 0.462674 0.471730 0.487688 0.488567 0.516363 0.534075 0.548312 0.556206 0.577681 0.611087 0.616218 0.627768 0.636938 0.650465 0.658803 0.666883 0.725289 0.730627 0.751060 0.764188 0.779837 0.784509 0.790179 0.792562 0.822132 0.861841 0.869575 0.884891 0.912281 0.922900 0.936375 0.963229 0.971895 0.997796 1.002459 1.031875 1.035794 1.042701 1.044768 1.050921 1.057873 1.070445 1.077880 1.084994 1.102146 1.127899 1.146247 1.168936 1.205293 1.209359 1.294524 1.294843 1.384944 1.395332 1.396753 1.481515 1.484961 1.788532 1.795327 22.273903 22.358006 22.514119 22.514660 22.539784 22.548725 22.583057 22.583322 22.630196 22.644413 22.701312 22.721014 22.732289 22.786623 22.790675 41.562706 41.563719 29.116560 29.116570 15.956997 15.957384 15.958383 15.958389 15.955608 15.955785 15.954342 15.954998 15.954892 15.955036 15.955932 15.954461 15.954552 15.954328 15.954745 2.538380 2.538396 1.497681 1.543357 1.574242 1.671632 1.588925 1.624543 1.600344 1.682767 1.661157 1.435261 1.457715 1.611685 1.452282 1.337401 1.491681 1.331202 1.280825 1.494689 1.153886 1.154777 1.350660 1.207873 1.175651 1.317284 1.201098 1.226484 1.480925 1.185614 1.184534 1.160807 1.317331 1.498387 1.515593 1.663967 1.991398 1.959558 1.543545 1.578062 1.119165 1.142675 1.693356 1.663326 1.312492 1.405935 1.608181 1.609775 1.875606 1.886172 1.259229 1.167482 1.428638 1.221972 1.529125 1.470122 1.342596 1.194812 1.311852 1.257574 1.265124 1.640138 1.447678 1.325093 1.185768 1.187806 1.369705 1.386084 1.850951 1.306142 1.684886 1.174781 1.473258 1.094438 1.115777 1.115249 1.078717 1.088232 1.498013 1.425382 1.526306 1.522719 2.117050 1.361853 1.944146 1.423475 1.452474 1.708429 1.576221 1.835158 1.367301 1.951252 1.550173 1.947887 1.482457 1.525758 1.728423 1.970824 1.888996 1.449900 1.861070 2.319364 1.491944 1.576883 2.082879 1.802190 1.860709 2.249007 1.810216 2.263315 1.689061 1.694371 2.138204 2.234101 1.944588 2.131471 1.787551 2.274300 2.188302 2.458795 3.279043 2.872366 2.690524 2.446528 1.864085 2.362338 2.417261 2.263753 2.469216 2.523081 2.730972 2.671115 2.423838 2.010323 2.966844 2.870528 2.712621 2.861280 2.739706 2.867849 3.000921 2.830055 3.039564 2.966532 2.781388 2.753645 2.961572 2.528833 2.510946 3.070441 2.747280 2.823445 2.828280 2.832697 2.763227 2.742151 2.800239 2.639428 2.550236 2.708021 2.723599 2.793089 2.758738 2.782668 2.974207 2.969670 5.373567 5.371019 57.409908 57.405957 57.391542 57.390791 57.410220 57.407645 57.408359 57.408759 57.404407 57.394238 57.386452 57.398178 57.396320 57.380814 57.383709 105.841566 105.841470 7.269381585143D+02 PT1796.100S 2017-11-28T09:21:53.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.261350 -0.261353 -0.754376 0.539791 0.539785 -0.446844 -0.446796 -0.379625 -0.379661 -0.364816 -0.364811 -0.370969 -0.370979 0.317239 0.317236 -0.541433 -0.541431 0.221307 0.221306 0.238503 0.238504 0.241503 0.241501 0.254149 0.254151 0.244101 0.244101 0.221359 0.221510 0.242763 0.221514 0.242763 0.221355 0.00000 -9.94839 -9.90509 -9.90509 -9.90241 -9.90240 -9.90076 -9.90076 -9.90022 -9.89994 -9.89994 -9.89793 -9.89792 -0.96288 -0.96288 -0.77807 -0.76778 -0.71128 -0.67956 -0.67448 -0.67238 -0.64783 -0.62476 -0.59155 -0.54957 -0.54779 -0.52569 -0.50940 -0.47642 -0.47292 -0.43086 -0.42952 -0.42008 -0.40932 -0.40929 -0.39950 -0.39335 -0.39239 -0.37719 -0.37143 -0.37100 -0.36071 -0.34979 -0.33599 -0.32517 -0.32417 -0.30923 -0.30284 -0.29992 -0.27532 -0.27395 -0.26983 -0.26092 -0.22406 -0.22133 -0.18960 -0.18023 -0.03944 -0.02987 -0.02314 -0.01773 0.04672 0.04738 0.09027 0.09164 0.09569 0.09920 0.10074 0.10367 0.12301 0.13706 0.14813 0.15097 0.15379 0.15675 0.15960 0.16177 0.16998 0.17035 0.17199 0.17915 0.18759 0.18827 0.19932 0.19962 0.21229 0.22006 0.23279 0.23352 0.23574 0.23816 0.27686 0.28239 0.29210 0.29366 0.29959 0.30152 0.30156 0.30157 0.31519 0.32091 0.32476 0.34237 0.34459 0.34963 0.35899 0.36315 0.37589 0.37959 0.38802 0.39853 0.40018 0.40157 0.40465 0.41167 0.41965 0.43096 0.43372 0.43376 0.44116 0.44245 0.44838 0.46267 0.47173 0.48769 0.48857 0.51636 0.53408 0.54831 0.55621 0.57768 0.61109 0.61622 0.62777 0.63694 0.65046 0.65880 0.66688 0.72529 0.73063 0.75106 0.76419 0.77984 0.78451 0.79018 0.79256 0.82213 0.86184 0.86958 0.88489 0.91228 0.92290 0.93637 0.96323 0.97189 0.99780 1.00246 1.03187 1.03579 1.04270 1.04477 1.05092 1.05787 1.07044 1.07788 1.08499 1.10215 1.12790 1.14625 1.16894 1.20529 1.20936 1.29452 1.29484 1.38494 1.39533 1.39675 1.48152 1.48496 1.78853 1.79533 22.27390 22.35801 22.51412 22.51466 22.53978 22.54873 22.58306 22.58332 22.63020 22.64441 22.70131 22.72101 22.73229 22.78662 22.79067 41.56271 41.56372 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 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13233 0.85936 0.94517 0.90181 1.10517 1.11456 1.20898 0.31876 0.28902 0.39273 1.13233 0.85936 0.94517 0.90181 1.10531 1.11426 1.20914 0.31890 0.28874 0.39287 1.17422 0.81411 0.71822 0.73215 0.86174 0.89327 0.93752 0.09755 0.17978 0.29989 1.17439 0.81402 0.75243 0.39827 0.87539 0.85521 0.85405 -0.06049 -0.07413 -0.09542 1.17439 0.81402 0.75243 0.39827 0.87537 0.85530 0.85399 -0.06040 -0.07446 -0.09518 1.17440 0.81405 0.75124 0.55627 0.88881 0.86356 0.85765 0.10843 0.22439 0.19541 1.17440 0.81405 0.75124 0.55628 0.88877 0.86368 0.85757 0.10845 0.22435 0.19543 1.17438 0.81398 0.74912 0.57522 0.89823 0.85602 0.85793 0.12625 0.12096 0.20861 1.17438 0.81398 0.74912 0.57522 0.89820 0.85613 0.85785 0.12634 0.12081 0.20867 1.17434 0.81410 0.74849 0.54696 0.90980 0.85288 0.86472 0.13744 0.12131 0.18217 1.17434 0.81410 0.74849 0.54696 0.90977 0.85296 0.86467 0.13753 0.12114 0.18224 1.17432 0.81413 0.74554 0.53169 0.88952 0.88330 0.86429 0.05833 0.21382 0.18008 1.17432 0.81413 0.74554 0.53169 0.88948 0.88340 0.86422 0.05837 0.21371 0.18014 1.17448 0.81403 0.77577 0.32574 0.77706 0.85441 0.89480 0.02335 0.01481 0.03517 1.17448 0.81403 0.77577 0.32574 0.77711 0.85444 0.89472 0.02342 0.01460 0.03531 1.17435 0.81432 0.74806 0.68580 0.95780 0.80344 0.87375 0.21801 0.11312 0.14971 1.17435 0.81432 0.74806 0.68580 0.95787 0.80320 0.87392 0.21803 0.11302 0.14980 0.51082 0.26602 0.51082 0.26602 0.51657 0.25094 0.51657 0.25094 0.51502 0.24336 0.51502 0.24336 0.51202 0.24021 0.51202 0.24021 0.51600 0.24595 0.51600 0.24595 0.51185 0.26883 0.51178 0.26831 0.51322 0.24312 0.51178 0.26831 0.51322 0.24312 0.51185 0.26883 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.267893 -0.267892 -0.708465 0.506270 0.506271 -0.434225 -0.434227 -0.380695 -0.380696 -0.352212 -0.352212 -0.354995 -0.354994 0.310381 0.310380 -0.538376 -0.538376 0.223160 0.223161 0.232490 0.232489 0.241626 0.241627 0.247765 0.247765 0.238044 0.238044 0.219317 0.219910 0.243665 0.219909 0.243665 0.219318 0.00000 -3.08312729e-04 -8.49356837e-01 -3.15421421e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 -2.1588 -0.0008 2.1588 -97.8943 -89.2232 -98.0896 -0.0001 9.3592 -0.0001 -2.8253 5.8458 -3.0205 -0.0001 9.3592 -0.0001 0.0208 -37.1681 -0.0127 0.1010 -98.4657 -0.0632 0.0215 -1.1013 0.0063 -36.3591 -6868.8188 -1044.2052 -471.1755 0.9276 425.4141 0.6033 -0.1256 147.6731 -0.0992 -1137.2351 -1245.8620 -239.0124 -0.0235 55.6372 0.2568 0 -730.6520487 4.731E-9 3.256E-5 -2.1005211,4.3462194,-2.2456983,-0.0000822,6.958336,-0.0000418 C01[X(C15H16O2)] -0.0003083 -0.8493568 -0.0003154 @ -0.000001500 0.000060225 0.000031428 0.000000461 0.000058406 -0.000033485 0.000000123 0.000082127 -0.000000175 0.000067819 -0.000048355 -0.000020800 -0.000068057 -0.000048757 0.000021557 -0.000098550 -0.000027366 0.000025304 0.000099192 -0.000027558 -0.000025745 -0.000007707 0.000039719 0.000034136 0.000007207 0.000040294 -0.000034734 0.000087913 0.000032814 -0.000011637 -0.000088201 0.000033637 0.000011783 0.000020356 0.000018612 -0.000005869 -0.000020141 0.000018117 0.000005304 -0.000034754 -0.000061885 -0.000004605 0.000035249 -0.000060857 0.000006115 -0.000033375 -0.000045933 -0.000032201 0.000034125 -0.000045159 0.000033408 0.000031437 -0.000025444 0.000002256 -0.000031434 -0.000025416 -0.000002176 0.000002748 0.000007263 -0.000002546 -0.000002789 0.000007257 0.000002672 -0.000003157 -0.000015787 -0.000006129 0.000003252 -0.000015798 0.000006311 -0.000013964 -0.000007369 0.000011958 0.000014103 -0.000007478 -0.000011842 0.000023326 0.000011382 0.000000153 -0.000023467 0.000011303 -0.000000177 0.000010403 0.000006835 0.000000825 0.000007021 -0.000005414 -0.000000043 0.000013759 0.000019716 0.000010129 -0.000007439 -0.000005499 -0.000000062 -0.000013733 0.000019731 -0.000010043 -0.000010226 0.000006637 -0.000001070 212.15929999999992 AuxInfo=1/0/N:16,17,6,8,7,9,10,12,11,13,3,4,5,14,15,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000219137 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:16,17,6,8,7,9,10,12,11,13,3,4,5,14,15,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8413.inp" -scrdir="/scratch/" chk=000219137-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000219137 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000109 0.000039 0.069150 0.030221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.879168e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1076.6673673446 202 472 202 61 61 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,6,8,7,9,10,12,11,13,3,4,5,14,15,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.015592 0.000000 5.782392 5.782392 0.000000 4.255441 6.636531 1.528347 0.000000 6.636519 4.255441 1.528347 2.589431 0.000000 3.688270 7.809192 2.562320 1.419814 3.776940 0.000000 7.809226 3.688271 2.562321 3.776961 1.419813 5.038308 0.000000 3.765709 6.629371 2.568838 1.415904 3.114674 2.428689 4.108046 0.000000 6.629294 3.765709 2.568839 3.114650 1.415905 4.107987 2.428689 3.463481 0.000000 2.386010 8.802848 3.864829 2.467119 4.964759 1.408036 6.230984 2.816992 5.121998 0.000000 8.802875 2.386009 3.864830 4.964777 2.467119 6.230972 1.408037 5.122066 2.816991 7.365166 0.000000 2.501591 7.768662 3.874453 2.469944 4.481775 2.820738 5.503751 1.413114 4.620334 2.452471 6.449530 0.000000 7.768593 2.501592 3.874453 4.481761 2.469944 5.503692 2.820738 4.620358 1.413112 6.449465 2.452470 5.710585 0.000000 1.406456 8.787498 4.379842 2.852162 5.252413 2.442611 6.427472 2.444162 5.338511 1.416134 7.461293 1.417510 6.541417 0.000000 8.787482 1.406455 4.379843 5.252419 2.852163 6.427438 2.442612 5.338567 2.444163 7.461263 1.416134 6.541462 1.417511 7.513299 0.000000 1.463451 10.342122 6.656645 5.155641 7.326689 4.893711 8.383862 4.302203 7.270672 3.724407 9.263071 2.890094 8.262272 2.452320 9.210799 0.000000 10.341999 1.463451 6.656649 7.326661 5.155644 8.383798 4.893714 7.270656 4.302205 9.262983 3.724408 8.262224 2.890097 9.210713 2.452321 10.623665 0.000000 6.217259 6.199079 1.109068 2.164150 2.150687 3.163614 2.615010 2.972283 3.451091 4.394711 4.020536 4.263073 4.618444 4.839183 4.842037 7.030067 7.239849 0.000000 6.199074 6.217232 1.109069 2.150686 2.164143 2.615003 3.163584 3.451094 2.972297 4.020529 4.394683 4.618445 4.263073 4.842033 4.839167 7.239848 7.030090 1.767301 0.000000 4.550711 8.102423 2.762378 2.179623 4.045886 1.097220 5.279480 3.426268 4.415056 2.165264 6.493127 3.917924 5.810438 3.432138 6.718520 5.853383 8.688156 3.345961 2.355135 0.000000 8.102493 4.550711 2.762379 4.045919 2.179622 5.279504 1.097220 4.415120 3.426267 6.493167 2.165264 5.810513 3.917923 6.718581 3.432138 8.688221 5.853384 2.355147 3.345924 5.476217 0.000000 4.663591 5.928588 2.770072 2.172610 2.860909 3.424390 3.556575 1.096453 3.274674 3.913402 4.430983 2.170405 4.209537 3.434538 4.711025 4.956334 6.653078 3.016323 3.818217 4.335610 3.874417 0.000000 5.928449 4.663592 2.770070 2.860856 2.172609 3.556486 3.424387 3.274626 1.096452 4.430872 3.913400 4.209456 2.170405 4.710912 3.434538 6.653048 4.956337 3.818208 3.016358 3.874342 4.335607 3.393151 0.000000 2.563980 9.742451 4.750293 3.464793 5.902891 2.189347 7.194806 3.911152 6.010935 1.094314 8.339182 3.435396 7.336720 2.165885 8.403378 4.023922 10.147447 5.271332 4.716039 2.514349 7.443049 5.007515 5.238194 0.000000 9.742503 2.563984 4.750292 5.902915 3.464791 7.194804 2.189345 6.011012 3.911151 8.339197 1.094314 7.336804 3.435397 8.403428 2.165887 10.147552 4.023926 4.716045 5.271295 7.443014 2.514345 5.238311 5.007514 9.324985 0.000000 2.791882 8.006173 4.740013 3.452340 5.145473 3.914991 6.022745 2.172085 5.217208 3.451483 6.834083 1.094391 6.132099 2.192838 6.885051 2.586712 8.454318 5.050654 5.580301 5.012202 6.334019 2.486976 4.885087 4.346701 7.656479 0.000000 8.006072 2.791881 4.740013 5.145453 3.452341 6.022674 3.914991 5.217224 2.172085 6.833997 3.451481 6.132085 1.094391 6.884985 2.192838 8.454366 2.586712 5.580300 5.050661 6.333933 5.012201 4.885165 2.486978 7.656370 4.346701 6.497388 0.000000 2.133746 9.750832 6.659744 5.208436 7.108616 5.124670 8.155387 4.227738 6.878334 4.094978 8.894621 2.876270 7.731396 2.777825 8.705105 1.107858 9.922810 7.133689 7.296893 6.124762 8.574624 4.747134 6.256255 4.522216 9.787393 2.378942 7.822172 0.000000 2.133697 10.383402 6.640767 5.204663 7.333922 5.122277 8.256830 4.225805 7.450681 4.093109 9.164955 2.875580 8.442033 2.775741 9.251961 1.107822 10.785693 6.849207 7.324495 6.122740 8.448141 4.749252 6.974544 4.521866 9.972731 2.381436 8.745149 1.808937 0.000000 2.048226 11.381510 7.655063 6.136956 8.370700 5.719072 9.458795 5.369348 8.278316 4.434055 10.343718 3.963393 9.268948 3.330437 10.259923 1.100068 11.608408 8.034986 8.171230 6.598929 9.761057 6.053244 7.601072 4.493275 11.238898 3.680511 9.406855 1.804633 1.804689 0.000000 10.383290 2.133698 6.640882 7.333973 5.204772 8.256832 5.122395 7.450726 4.225887 9.164911 4.093213 8.442020 2.875639 9.251906 2.775814 10.785702 1.107822 7.324620 6.849349 8.448151 6.122867 6.974639 4.749321 9.972664 4.521970 8.745124 2.381430 10.107777 11.038483 11.740524 0.000000 11.381375 2.048225 7.655067 8.370668 6.136957 9.458731 5.719072 8.278289 5.369349 10.343627 4.434054 9.268886 3.963396 10.259828 3.330437 11.608389 1.100068 8.171230 8.035015 9.760997 6.598928 7.601084 6.053247 11.238792 4.493277 9.406788 3.680512 10.881551 11.740501 12.593738 1.804686 0.000000 9.750624 2.133744 6.659641 7.108487 5.208335 8.155239 5.124558 6.878206 4.227662 8.894453 4.094876 7.731242 2.876220 8.704930 2.777756 9.922731 1.107857 7.296767 7.133626 8.574486 6.124639 6.256158 4.747074 9.787218 4.522119 7.822014 2.378953 9.153491 10.107687 10.881500 1.808938 1.804636 0.000000 C15H16O2 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 0 212.15929999999992 AuxInfo=1/0/N:16,17,6,8,7,9,10,12,11,13,3,4,5,14,15,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:33OOCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s4;s5;s6;s7;s8;s9;s1s10s12;s2s11s13;s1;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0654776 0.1757910 0.1626516 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= 9045 NPrTT= 46158 LenC2= 7816 LenP2D= 25531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.11D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 195 195 195 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -730.412930426284 -730.497491709694 -0.084561283410 -730.618511129062 -0.121019419368 -730.369258309846 0.249252819216 -730.623146653566 -0.253888343720 -730.652007187766 -0.028860534200 -730.652096807976 -0.000089620210 -730.652133141291 -0.000036333315 -730.652066098227 0.000067043065 -730.652065616285 0.000000481942 -730.652066609299 -0.000000993014 -730.652066677007 -0.000000067708 -730.652066691789 -0.000000014781 -730.652066692420 -0.000000000631 -730.652066692529 -0.000000000109 -730.652066692532 -0.000000000003 -730.652066693 16 7.269380265580e+02 -3.854903811681e+03 1.320646351085e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389174. 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= 20503 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= 8.60D-15 1.00D-09 XBig12= 4.01D+02 1.13D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.16D+02 2.16D+00. 99 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 5.66D-01 7.73D-02. 99 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 2.74D-04 1.36D-03. 62 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 2.78D-08 1.38D-05. 9 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 2.36D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 1.48D-15 5.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 470 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.216 0.001 151.573 -16.354 0.000 124.767 381.161 0.003 281.684 -59.807 -0.002 246.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1910.900S 2017-11-28T09:30:00.000+01:00 -18.78785 -18.78785 -9.95876 -9.95876 -9.94839 -9.94839 -9.90510 -9.90509 -9.90241 -9.90240 -9.90076 -9.90076 -9.90022 -9.89994 -9.89994 -9.89793 -9.89793 -0.96288 -0.96288 -0.77807 -0.76779 -0.71129 -0.67956 -0.67448 -0.67238 -0.64783 -0.62476 -0.59155 -0.54957 -0.54779 -0.52569 -0.50940 -0.47643 -0.47293 -0.43086 -0.42952 -0.42009 -0.40932 -0.40929 -0.39950 -0.39335 -0.39239 -0.37719 -0.37143 -0.37100 -0.36071 -0.34979 -0.33599 -0.32517 -0.32417 -0.30923 -0.30284 -0.29992 -0.27532 -0.27395 -0.26983 -0.26092 -0.22406 -0.22133 -0.18960 -0.18024 -0.03944 -0.02988 -0.02314 -0.01773 0.04672 0.04738 0.09027 0.09163 0.09569 0.09920 0.10074 0.10366 0.12301 0.13706 0.14814 0.15097 0.15379 0.15674 0.15960 0.16177 0.16998 0.17035 0.17199 0.17915 0.18760 0.18827 0.19932 0.19962 0.21228 0.22005 0.23278 0.23351 0.23574 0.23815 0.27688 0.28238 0.29210 0.29366 0.29958 0.30152 0.30156 0.30156 0.31518 0.32091 0.32476 0.34236 0.34457 0.34962 0.35899 0.36315 0.37588 0.37959 0.38801 0.39852 0.40017 0.40156 0.40464 0.41167 0.41964 0.43095 0.43371 0.43375 0.44115 0.44244 0.44837 0.46267 0.47173 0.48770 0.48857 0.51636 0.53407 0.54830 0.55620 0.57767 0.61108 0.61621 0.62776 0.63693 0.65046 0.65879 0.66686 0.72528 0.73063 0.75105 0.76419 0.77983 0.78451 0.79018 0.79255 0.82213 0.86184 0.86957 0.88489 0.91228 0.92291 0.93638 0.96323 0.97189 0.99780 1.00246 1.03189 1.03579 1.04269 1.04477 1.05092 1.05786 1.07044 1.07788 1.08499 1.10214 1.12789 1.14625 1.16893 1.20529 1.20936 1.29452 1.29484 1.38496 1.39533 1.39676 1.48151 1.48496 1.78853 1.79532 22.27390 22.35800 22.51412 22.51466 22.53978 22.54872 22.58305 22.58332 22.63019 22.64441 22.70131 22.72101 22.73228 22.78662 22.79067 41.56271 41.56372 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 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.267893 -0.267892 -0.708393 0.506247 0.506249 -0.434209 -0.434210 -0.380706 -0.380707 -0.352228 -0.352228 -0.355014 -0.355013 0.310404 0.310403 -0.538351 -0.538351 0.223152 0.223152 0.232496 0.232496 0.241615 0.241616 0.247772 0.247772 0.238038 0.238038 0.219307 0.219902 0.243664 0.219901 0.243664 0.219308 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 O O C C C C C C C C C C C C C C C -0.267893 -0.267892 -0.262090 0.506247 0.506249 -0.201713 -0.201714 -0.139091 -0.139090 -0.104456 -0.104456 -0.116976 -0.116976 0.310404 0.310403 0.144522 0.144522 0.00000 -7.32889638e-05 -8.49404552e-01 -1.11479298e-04 2.34215523e+02 9.03886239e-04 1.51573452e+02 -1.63540304e+01 -2.96628959e-04 1.24767322e+02 -17.2881 -6.7447 -6.6684 -0.0007 -0.0005 -0.0003 17.1801 23.3388 33.6304 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 16.6624 23.1455 33.6009 80.2141 92.8570 138.5988 144.9303 206.8308 207.5633 235.8834 239.0985 263.3078 318.2353 330.0136 341.3219 410.8870 413.1694 415.3294 465.9687 496.6591 508.8797 520.9017 559.7153 627.7337 632.8453 694.7608 713.9890 727.0804 752.3392 799.7189 808.9124 819.7468 825.7321 829.2630 846.0751 918.9603 944.8306 959.0026 963.6821 967.5330 989.3836 989.7218 1002.8391 1003.3188 1105.8541 1111.1233 1111.7508 1111.7606 1155.6455 1156.1072 1173.9830 1176.4794 1187.2505 1199.7913 1216.3581 1227.2304 1232.2587 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