Gaussian 09 GINC-KIMIK2063 CBGUSER 000250492 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:18,6,7,8,17,9,10,11,12,14,15,5,13,16,4,3,1,2/E:(2,3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OOO1CC3CCCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;s1;s2s14;s2s3;s16;s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17968.inp" -scrdir="/scratch/" chk=000250492.chk nprocshared=4 mem=3GB #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 000250492 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 16 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 1 1 1 1 15.9949146 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 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 1 1 1 1 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 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 R38 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 15 15 16 17 17 18 18 13 14 15 16 16 5 6 7 8 9 10 19 20 21 22 23 24 25 26 27 11 28 12 29 13 30 13 31 15 32 33 34 35 17 18 36 37 38 1.38 1.4573 1.4569 1.3851 1.2077 1.5294 1.5426 1.5431 1.5414 1.4124 1.3972 1.0941 1.0945 1.0953 1.0944 1.0944 1.0953 1.0954 1.0947 1.095 1.3877 1.0913 1.4026 1.0904 1.4106 1.0873 1.3958 1.0834 1.5253 1.1027 1.1064 1.1025 1.1139 1.4795 1.3319 1.0933 1.084 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 13 15 5 5 5 6 6 7 4 4 9 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 5 5 11 5 5 12 9 9 13 10 10 13 1 1 11 1 1 1 15 15 32 2 2 2 14 14 34 2 2 3 16 16 18 17 17 37 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 16 6 7 8 7 8 8 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 12 29 29 13 30 30 13 31 31 11 12 12 15 32 33 32 33 33 14 34 35 34 35 35 3 17 17 18 36 36 37 38 38 117.9876 118.0419 108.205 109.468 112.292 109.9681 108.8242 108.0719 118.942 122.5799 118.4664 111.3975 111.7729 111.1249 107.4477 107.6953 107.1817 112.0331 111.3153 111.0544 107.1307 107.4294 107.6504 110.966 111.8462 111.4895 106.9533 107.1794 108.1738 121.4441 119.5397 119.0162 121.5452 120.6113 117.8434 118.5236 121.9499 119.5262 118.4312 119.5715 121.9972 112.6649 125.7483 121.5867 102.969 108.6234 109.4913 113.0634 111.6901 110.6578 106.0613 104.226 110.7468 113.5471 111.5785 110.3443 121.664 108.0547 130.2743 120.9655 115.2935 123.7409 123.0271 123.1035 113.8694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 16 16 16 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 28 28 5 5 29 29 9 9 30 30 10 10 31 31 1 1 1 32 32 32 33 33 33 2 2 3 3 16 16 36 36 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 13 13 14 14 14 15 15 15 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 11 12 15 32 33 14 34 35 3 17 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 1 12 1 12 1 11 1 11 2 34 35 2 34 35 2 34 35 18 36 18 36 37 38 37 38 -179.1386 0.9976 177.4194 -62.4597 58.4834 122.6098 -117.2662 1.3908 3.2891 -177.5803 69.0959 -109.6357 -50.7419 130.5266 -170.7761 10.4923 179.1936 -60.589 59.1028 -61.2831 58.9343 178.6261 56.9178 177.1352 -63.1729 63.8744 -176.1917 -56.2604 -54.876 65.0579 -175.0107 -173.5404 -53.6065 66.3249 178.6526 -62.0037 59.2597 -61.5793 57.7645 179.0278 57.8109 177.1546 -61.582 -179.3485 0.635 -0.5643 179.4192 179.3369 -0.5302 0.5996 -179.2675 0.1654 179.9655 -179.8181 -0.018 -0.2355 179.9108 179.6351 -0.2186 -179.6543 0.2159 0.5406 -179.5892 179.6699 -0.1827 -0.4801 179.6674 -123.9944 122.1506 -3.3122 118.9901 5.1351 -120.3277 -6.6015 -120.4565 114.0807 178.6592 -1.237 -2.3107 177.7931 -179.9083 0.0525 -0.0211 179.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9079 LenP2D= 28851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00230 0.00260 0.00294 0.00317 0.00649 0.00927 0.01048 0.01492 0.01866 0.01911 0.01972 0.02045 0.02071 0.02072 0.02098 0.02109 0.02130 0.02155 0.02274 0.02968 0.02991 0.04927 0.05204 0.05285 0.05296 0.05380 0.05405 0.05468 0.05504 0.05513 0.05574 0.05634 0.05935 0.06038 0.06893 0.10976 0.11254 0.12609 0.13280 0.13798 0.15071 0.15577 0.15927 0.15968 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16020 0.16031 0.16046 0.16094 0.16121 0.16137 0.19258 0.21921 0.21994 0.22193 0.22789 0.22935 0.24086 0.24456 0.24979 0.25265 0.25419 0.27290 0.27317 0.28227 0.28814 0.29579 0.30502 0.31553 0.32814 0.33046 0.33380 0.33784 0.34000 0.34198 0.34224 0.34261 0.34279 0.34325 0.34367 0.34374 0.34420 0.34590 0.34714 0.34848 0.35009 0.35138 0.35178 0.35545 0.35749 0.36963 0.38506 0.41202 0.41454 0.44815 0.45361 0.46150 0.47572 0.48268 0.50312 0.58940 0.90941 RFO step: Lambda=-3.97219697D-08. 1 2 3 0.01806215 0.00018481 0.00000001 0.00009805 0.00000006 0.00000006 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 R38 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 A62 A63 A64 A65 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 2.66024 2.77038 2.80501 2.65532 2.37038 2.92346 2.94560 2.94601 2.92953 2.69389 2.67340 2.09114 2.08770 2.08897 2.08752 2.09114 2.08900 2.08899 2.08978 2.08980 2.65447 2.07178 2.67648 2.06782 2.67678 2.06819 2.67103 2.06823 2.86991 2.09917 2.09493 2.08963 2.08531 2.80792 2.56636 2.06861 2.06900 2.07175 2.04937 2.03992 1.91064 1.90848 1.96075 1.90589 1.88886 1.88843 2.09268 2.14900 2.04151 1.92529 1.94869 1.93417 1.88211 1.89018 1.88137 1.94835 1.92566 1.93345 1.88217 1.88134 1.89088 1.91238 1.94978 1.94977 1.87834 1.87861 1.89223 2.12842 2.09209 2.06268 2.13105 2.09362 2.05852 2.09170 2.11986 2.07163 2.08546 2.07977 2.11796 2.01554 2.17939 2.08824 1.87382 1.92217 1.92877 1.91017 1.92780 1.90106 1.88543 1.87863 1.91122 1.92782 1.95058 1.90860 2.15563 1.91080 2.21675 2.11347 2.03180 2.13791 2.12106 2.10086 2.06127 -3.11777 0.02925 3.10033 -1.10443 0.99680 2.54186 -1.65944 0.41379 0.03568 -3.11061 1.04350 -2.10029 -1.04379 2.09560 -3.14074 -0.00135 -3.12980 -1.03733 1.06022 -1.04091 1.05156 -3.13407 1.01107 3.10355 -1.08209 1.03734 3.12992 -1.05946 -1.05288 1.03970 3.13351 -3.10514 -1.01255 1.08126 -3.14040 -1.06050 1.06256 -1.02889 1.05101 -3.10912 1.03427 3.11416 -1.04596 3.13918 -0.00305 -0.00035 3.14062 -3.13823 0.00270 0.00122 -3.14103 -0.00085 3.14079 3.14136 -0.00019 -0.00088 3.13889 3.14136 -0.00205 -3.13527 0.00121 0.00628 -3.14043 3.13560 -0.00036 -0.00413 -3.14010 -1.33034 2.90240 0.77329 2.86674 0.81628 -1.31283 0.77381 -1.27664 2.87743 -3.12814 0.01715 0.00854 -3.12935 -3.13768 0.00099 -0.00001 3.13865 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 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0.00057 -0.00030 -0.00027 -0.00010 0.00013 -0.00003 -0.00013 -0.00008 0.00021 0.00687 0.00790 -0.00699 -0.00716 -0.00701 -0.02784 -0.02908 -0.02860 0.00037 0.00098 -0.00086 -0.00181 -0.00095 -0.00190 -0.00093 -0.00188 0.00070 0.00076 0.00093 0.00033 0.00039 0.00056 0.00052 0.00059 0.00076 -0.00025 0.00006 0.00003 -0.00052 -0.00020 -0.00023 -0.00034 -0.00002 -0.00005 0.00040 0.00069 0.00073 0.00077 0.00106 0.00110 0.00091 0.00120 0.00124 -0.00068 -0.00091 0.00021 -0.00002 0.00094 0.00115 0.00001 0.00022 -0.00026 -0.00012 -0.00004 0.00010 -0.00018 -0.00062 -0.00039 -0.00083 0.00105 0.00008 0.00092 -0.00006 -0.00094 0.00013 -0.00049 0.00058 -0.00103 0.00081 -0.00080 -0.00093 0.00090 -0.00070 -0.00093 0.00091 -0.00070 0.00061 0.00045 0.00125 0.00110 -0.00014 -0.00010 0.00003 0.00006 2.66033 2.77043 2.80534 2.65542 2.37020 2.92352 2.94540 2.94623 2.92967 2.69380 2.67348 2.09117 2.08772 2.08905 2.08752 2.09111 2.08900 2.08898 2.08971 2.08981 2.65452 2.07180 2.67636 2.06780 2.67666 2.06820 2.67110 2.06823 2.87017 2.09925 2.09488 2.08957 2.08523 2.80806 2.56638 2.06858 2.06900 2.07172 2.04959 2.04111 1.91107 1.90789 1.96085 1.90605 1.88852 1.88869 2.09270 2.14895 2.04153 1.92513 1.94926 1.93420 1.88194 1.89006 1.88118 1.94789 1.92587 1.93328 1.88255 1.88145 1.89083 1.91224 1.94968 1.94976 1.87869 1.87842 1.89232 2.12841 2.09202 2.06276 2.13102 2.09358 2.05858 2.09169 2.11983 2.07167 2.08546 2.07987 2.11785 2.01559 2.17932 2.08826 1.87378 1.92217 1.92888 1.91005 1.92778 1.90113 1.88622 1.87703 1.91077 1.92716 1.95103 1.90998 2.15620 1.91050 2.21648 2.11337 2.03193 2.13788 2.12093 2.10078 2.06148 -3.11090 0.03714 3.09334 -1.11159 0.98980 2.51402 -1.68852 0.38519 0.03605 -3.10963 1.04264 -2.10210 -1.04475 2.09369 3.14152 -0.00323 -3.12911 -1.03657 1.06115 -1.04059 1.05195 -3.13351 1.01160 3.10414 -1.08133 1.03708 3.12998 -1.05942 -1.05340 1.03950 3.13328 -3.10547 -1.01257 1.08120 -3.13999 -1.05981 1.06329 -1.02811 1.05208 -3.10801 1.03518 3.11536 -1.04472 3.13849 -0.00396 -0.00014 3.14060 -3.13729 0.00385 0.00123 -3.14081 -0.00111 3.14067 3.14132 -0.00008 -0.00106 3.13827 3.14097 -0.00288 -3.13422 0.00129 0.00720 -3.14049 3.13466 -0.00023 -0.00462 -3.13951 -1.33136 2.90320 0.77249 2.86580 0.81719 -1.31353 0.77288 -1.27574 2.87674 -3.12754 0.01760 0.00979 -3.12825 -3.13782 0.00089 0.00001 3.13871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.099531 0.018136 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -5.851718e-07 Optimization completed on the basis of negligible forces. -- 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 R38 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 14 14 14 15 15 16 17 17 18 18 13 14 15 16 16 5 6 7 8 9 10 19 20 21 22 23 24 25 26 27 11 28 12 29 13 30 13 31 15 32 33 34 35 17 18 36 37 38 1.4077 1.466 1.4843 1.4051 1.2544 1.547 1.5587 1.559 1.5502 1.4255 1.4147 1.1066 1.1048 1.1054 1.1047 1.1066 1.1054 1.1054 1.1059 1.1059 1.4047 1.0963 1.4163 1.0942 1.4165 1.0944 1.4134 1.0945 1.5187 1.1108 1.1086 1.1058 1.1035 1.4859 1.3581 1.0947 1.0949 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A57 A58 A59 A60 A61 A62 A63 A64 A65 13 15 5 5 5 6 6 7 4 4 9 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 25 25 26 5 5 11 5 5 12 9 9 13 10 10 13 1 1 11 1 1 1 15 15 32 2 2 2 14 14 34 2 2 3 16 16 18 17 17 37 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 16 6 7 8 7 8 8 9 10 10 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 12 29 29 13 30 30 13 31 31 11 12 12 15 32 33 32 33 33 14 34 35 34 35 35 3 17 17 18 36 36 37 38 38 117.42 116.8789 109.4718 109.3481 112.3427 109.1996 108.2236 108.1993 119.9015 123.1285 116.9699 110.3108 111.6516 110.82 107.8368 108.2992 107.7947 111.6322 110.3321 110.7785 107.8404 107.793 108.3393 109.5713 111.714 111.7137 107.6207 107.6361 108.4167 121.9493 119.868 118.1827 122.1 119.9554 117.9446 119.8454 121.4589 118.6957 119.488 119.162 121.3499 115.482 124.8699 119.6474 107.362 110.1325 110.5104 109.4446 110.4545 108.9229 108.0273 107.6375 109.5048 110.4561 111.7602 109.3549 123.5085 109.4806 127.0103 121.0927 116.4138 122.4931 121.5276 120.3702 118.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 14 14 13 13 13 16 16 16 15 15 6 6 7 7 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 10 10 4 4 9 9 5 5 28 28 5 5 29 29 9 9 30 30 10 10 31 31 1 1 1 32 32 32 33 33 33 2 2 3 3 16 16 36 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 13 13 14 14 14 15 15 15 16 16 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 11 12 15 32 33 14 34 35 3 17 9 10 9 10 9 10 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 1 12 1 12 1 11 1 11 2 34 35 2 34 35 2 34 35 18 36 18 36 37 38 37 -178.6349 1.6757 177.6359 -63.2795 57.1127 145.6377 -95.0787 23.7083 2.0445 -178.2247 59.7883 -120.338 -59.805 120.0688 180.0491 -0.0772 -179.3244 -59.4344 60.7464 -59.6399 60.2501 -179.5691 57.9302 177.8202 -61.999 59.435 179.3313 -60.7023 -60.3258 59.5704 179.5368 -177.9112 -58.015 61.9514 -179.9315 -60.7621 60.8801 -58.9508 60.2186 -178.1392 59.2591 178.4284 -59.9294 179.8615 -0.1746 -0.0199 179.944 -179.8072 0.1549 0.0699 -179.9679 -0.0489 179.9538 179.9866 -0.0107 -0.0506 179.8453 179.9864 -0.1177 -179.6377 0.0691 0.3597 -179.9335 179.6567 -0.0207 -0.2368 -179.9142 -76.2226 166.295 44.3061 164.2519 46.7695 -75.2195 44.336 -73.1464 164.8647 -179.2294 0.9825 0.4896 -179.2985 -179.7758 0.0565 -0.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,6,7,8,17,9,10,11,12,14,15,5,13,16,4,3,1,2/E:(2,3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OOO1CC3CCCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;s1;s2s14;s2s3;s16;s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.359639 0.000000 4.025405 2.265594 0.000000 5.698938 8.724963 9.325212 0.000000 4.172226 7.225556 7.860669 1.529431 0.000000 6.320194 9.166971 9.532665 1.542565 2.488536 0.000000 6.345212 9.584167 10.055772 1.543113 2.508684 2.527146 0.000000 6.506754 9.315838 10.213355 1.541418 2.550226 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3.653855 2.462441 0.000000 4.849130 2.361107 2.454619 10.000960 8.554292 10.134212 10.857561 10.832621 7.792306 8.129921 6.520072 6.914284 5.996280 4.709781 3.746557 1.485889 0.000000 6.002082 3.638886 2.946726 11.081004 9.661056 11.130039 11.877598 11.997572 8.788687 9.343091 7.521153 8.159013 7.150367 5.974870 4.920725 2.477178 1.358061 0.000000 7.564490 10.048241 11.552716 2.202653 3.503699 1.106586 2.780233 2.741534 4.116293 4.581168 5.465894 5.837879 6.207862 8.526548 9.870422 10.930952 11.222166 12.203909 0.000000 6.309029 8.752378 10.074574 2.218317 2.796267 1.104764 2.804859 3.500361 2.805614 4.086587 4.073545 5.059542 5.053172 7.442650 8.658527 9.500898 9.771289 10.675148 1.787167 0.000000 6.377262 8.599318 10.262258 2.208296 2.794612 1.105436 3.514315 2.782722 3.422945 3.610184 4.542213 4.695779 5.085405 7.242202 8.563003 9.523035 9.718686 10.738642 1.792952 1.785760 0.000000 6.297575 9.165814 10.222389 2.218190 2.793703 2.805202 1.104667 3.500012 2.802038 4.082248 4.067699 5.052733 5.045636 7.441717 8.669673 9.917599 10.539659 11.473376 3.145413 2.615881 3.826652 0.000000 7.556186 10.403786 11.679971 2.203115 3.502600 2.780042 1.106584 2.742268 4.114335 4.578749 5.462246 5.833463 6.202902 8.527048 9.881208 11.288250 11.883929 12.893922 2.559546 3.144057 3.797849 1.787128 0.000000 6.360204 9.294263 10.506078 2.207966 2.791414 3.513958 1.105449 2.781420 3.419394 3.603253 4.535122 4.685136 5.074677 7.242517 8.583843 10.211346 10.982486 12.039706 3.797528 3.826419 4.378486 1.785671 1.793414 0.000000 7.675341 10.261108 11.944486 2.184805 3.522268 2.735812 2.738062 1.105447 4.738779 4.018431 5.982052 5.434263 6.276387 8.328385 9.809877 11.348994 11.850488 12.991763 2.492204 3.750756 3.114139 3.752644 2.495697 3.116678 0.000000 6.553694 8.890846 10.756016 2.212401 2.855966 2.779134 3.503581 1.105866 4.211772 2.870695 5.212413 4.202609 5.212540 7.037765 8.529457 10.052753 10.494399 11.688496 3.096039 3.812561 2.585269 4.383822 3.765123 3.810377 1.784677 0.000000 6.550295 9.176511 10.855258 2.212402 2.856890 3.503616 2.776387 1.105872 4.212029 2.871366 5.212066 4.201929 5.211556 7.041925 8.541896 10.329160 10.996346 12.199727 3.763185 4.383936 3.812737 3.809878 3.093279 2.581071 1.784858 1.794049 0.000000 4.539672 7.198656 8.225245 2.770379 2.188784 2.939593 2.940192 4.283566 1.096340 3.423366 2.151685 3.910825 3.423625 5.846851 6.934556 7.846526 8.347982 9.234060 3.841314 2.313820 3.481845 2.313923 3.841206 3.482963 4.924672 4.719203 4.719885 0.000000 4.651480 7.026860 8.871941 2.827999 2.178231 3.940113 3.937505 2.521135 3.423692 1.094243 3.905247 2.157752 3.422974 4.944054 6.461124 8.252712 8.901480 10.158548 4.697393 4.607651 3.810679 4.604465 4.695923 3.805165 3.603751 2.294008 2.295756 4.345101 0.000000 2.566533 5.000346 5.760704 4.758741 3.470912 5.111961 5.108299 6.034874 2.185308 3.905642 1.094439 3.430013 2.166328 4.028733 4.777747 5.484079 6.117419 6.977772 6.145045 4.577123 5.287714 4.571892 6.141601 5.281808 6.915413 6.235059 6.234797 2.493858 4.999445 0.000000 2.796373 4.789235 6.686624 4.775758 3.455140 5.730102 5.723034 4.922000 3.908929 2.171292 3.448438 1.094459 2.192105 2.596579 4.102587 6.087083 6.886937 8.193626 6.694822 6.055623 5.495830 6.047555 6.689226 5.482555 6.023915 4.657435 4.655753 5.005128 2.462444 4.345561 0.000000 2.122314 3.383467 4.855602 6.696311 5.224525 7.655445 7.345515 7.092935 5.125369 4.240219 4.094678 2.884227 2.776768 1.110834 2.159531 4.554252 5.716503 6.958285 8.681049 7.737644 7.527911 7.420670 8.407330 6.975250 8.190320 6.974954 6.739733 6.118011 4.742823 4.520702 2.394716 0.000000 2.125342 2.563069 4.687349 6.633937 5.164347 7.289728 7.593687 7.026189 5.076484 4.175689 4.057897 2.824804 2.737550 1.108591 2.170741 3.941422 4.723953 6.062805 8.349819 7.371836 6.922351 7.679950 8.618646 7.463794 8.123327 6.670831 6.910090 6.072198 4.675330 4.497800 2.336810 1.806001 0.000000 3.366888 2.102544 3.214319 8.857262 7.334169 9.616700 9.567975 9.334933 7.004067 6.429702 5.751794 5.016309 4.584420 2.168640 1.105783 2.990074 4.237460 5.374267 10.691436 9.575029 9.369553 9.523353 10.647532 9.282966 10.438904 9.107630 9.075372 7.900424 6.962735 5.826001 4.515466 2.420606 2.604635 0.000000 2.559336 2.124805 2.373899 8.316480 6.776482 9.026619 8.835703 9.061593 6.140193 6.176076 4.779533 4.814052 3.935188 2.183278 1.103499 2.540853 3.980194 4.962222 10.111212 8.805970 8.927495 8.603087 9.939931 8.592048 10.136693 8.999152 8.867935 6.883865 6.935074 4.583102 4.697672 2.622720 3.089428 1.802576 0.000000 4.830244 2.465681 3.371909 9.618120 8.218034 9.675775 10.601981 10.366734 7.574013 7.747748 6.396628 6.594470 5.821006 4.641612 3.949425 2.203018 1.094660 2.154024 10.748381 9.379774 9.159856 10.358083 11.594946 10.782451 11.370222 9.935026 10.584370 8.170417 8.452383 6.130037 6.533764 5.694080 4.406010 4.432744 4.427334 0.000000 6.822612 4.505226 4.040689 11.606861 10.242840 11.526109 12.466678 12.520752 9.381046 9.966537 8.184857 8.847700 7.875838 6.828396 5.873147 3.484790 2.144316 1.094867 12.575100 11.055201 11.069842 12.059098 13.448274 12.705332 13.484536 12.156815 12.798023 9.779948 10.764000 7.647492 8.901369 7.851169 6.796355 6.319859 5.993913 2.518646 0.000000 6.305289 4.056238 2.667197 11.560320 10.117822 11.678674 12.240644 12.533343 9.168498 9.835505 7.853542 8.620608 7.529578 6.314172 5.123820 2.699517 2.133484 1.096321 12.756958 11.177797 11.373259 11.779389 13.276737 12.349662 13.533984 12.302872 12.685529 9.575188 10.691646 7.218411 8.676581 7.219330 6.573959 5.546788 4.945578 3.121825 1.879218 0.000000 1.0989131 0.1258313 0.1208348 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= 206 206 207 207 207 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 9040 LenP2D= 28674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.90D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.778184309866 -807.912022023234 -0.133837713368 -808.015072115666 -0.103050092432 -807.333070185010 0.682001930656 -808.103963824980 -0.770893639970 -808.156619121790 -0.052655296811 -808.168372304836 -0.011753183045 -808.168734595259 -0.000362290423 -808.168777895594 -0.000043300335 -808.168787600831 -0.000009705237 -808.168718284120 0.000069316711 -808.168718635287 -0.000000351167 -808.168718624452 0.000000010836 -808.168718845878 -0.000000221426 -808.168718873792 -0.000000027913 -808.168718874758 -0.000000000967 -808.168718874874 -0.000000000116 -808.168718874863 0.000000000011 -808.168718875 18 8.050801225293e+02 -4.362348910773e+03 1.510282990673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.05985136e-02 -6.74970622e-01 -8.06114206e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 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 1 1 1 1 0.008462403 0.001255063 0.003877327 0.004156927 -0.013477376 -0.014367720 0.000866745 0.052157604 0.047754006 -0.003743617 -0.001965804 -0.001830443 -0.009850194 0.001102040 -0.000851134 -0.000819160 0.002806581 -0.001507021 -0.001200939 0.000107608 0.001962238 0.000390283 0.000391411 0.000068305 -0.004303840 0.005730315 0.003380771 -0.001663031 -0.005789218 -0.006445734 -0.001854995 -0.000558746 -0.001615059 0.001141735 -0.002092788 -0.002224948 0.000785138 0.008126789 0.009322267 -0.004012573 0.004130551 0.010425102 0.003517204 -0.008024553 0.003179655 0.006111705 -0.034696414 -0.038956480 -0.011260277 -0.015535438 0.003872923 0.016507722 0.021837258 -0.007109080 -0.008462730 0.000777094 -0.001208466 0.002780527 0.004598869 0.004787896 0.003734682 -0.000684691 -0.005668977 0.001594718 0.004868788 0.003953355 -0.007368815 0.001384318 -0.002792403 0.001227400 -0.006033870 0.002790071 -0.006190356 0.003071626 0.000046379 0.003154993 0.000000235 -0.006526351 0.001212829 -0.006592883 0.002963610 -0.000768337 0.002032568 0.001614890 -0.001784275 -0.001286301 -0.000967246 0.003142740 0.001511029 0.002615023 0.004376924 -0.004977094 -0.003210645 0.000644305 -0.004676709 -0.002167911 0.003435367 -0.003085044 -0.000554812 -0.003491390 -0.000844085 0.003282272 -0.001673182 -0.005324310 -0.005504485 0.000942176 0.000350160 -0.001467019 0.003539138 -0.002856917 -0.008261448 -0.003277948 0.002262335 0.007341295 0.052157604 0.009811001 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.185204793191 -808.185220735126 -0.000015941934 -808.185220730183 0.000000004942 -808.185220798125 -0.000000067942 -808.185220842257 -0.000000044132 -808.185220849050 -0.000000006793 -808.185220849120 -0.000000000070 -808.185220849133 -0.000000000013 -808.185220849 8 8.041277672294e+02 -4.334442750972e+03 1.496912521459e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 402653184 MDV= 106986514 LenX= 106986514 LenY= 106937673 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V 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6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13233 0.85935 0.94428 0.90965 1.02420 1.12417 1.28290 0.23590 0.30177 0.44805 1.13242 0.85926 0.95182 0.90156 1.12769 1.11316 1.17040 0.32910 0.30706 0.38412 1.13254 0.85916 0.97735 0.85134 1.13677 1.17270 1.06524 0.40038 0.42343 0.23410 1.17439 0.81397 0.72524 0.51578 0.84822 0.85893 0.85404 0.05860 0.00635 0.01017 1.17441 0.81392 0.75182 0.43039 0.89348 0.88859 0.79409 -0.12875 -0.23939 0.12242 1.17429 0.81426 0.72595 0.69891 0.91743 0.87860 0.89887 0.21785 0.17054 0.20291 1.17429 0.81426 0.72595 0.69901 0.90456 0.91885 0.87142 0.20097 0.24219 0.14800 1.17426 0.81424 0.72387 0.71433 0.90532 0.88893 0.90802 0.23513 0.17058 0.21265 1.17438 0.81402 0.75148 0.54088 0.91423 0.91002 0.79029 0.07837 0.18184 0.22077 1.17438 0.81394 0.74687 0.59508 0.91111 0.90882 0.79416 0.07331 0.16104 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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 O 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 H H H H -0.262599 -0.276577 -0.253027 0.134298 0.499031 -0.699613 -0.699495 -0.747324 -0.376293 -0.426708 -0.417094 -0.372634 0.350704 -0.263132 -0.305592 0.265147 -0.203454 -0.472920 0.206289 0.214671 0.222514 0.214900 0.206300 0.222378 0.217017 0.215657 0.215557 0.227661 0.244214 0.249088 0.240417 0.203527 0.224745 0.215105 0.259473 0.251657 0.228489 0.247623 0.00000 -4.47489677e-01 -5.04824023e-01 -7.75674508e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1374 -1.2831 -1.9716 2.6129 -104.3865 -96.3406 -111.3106 0.7876 -9.6491 -1.3782 -0.3739 7.6720 -7.2980 0.7876 -9.6491 -1.3782 15.3628 -1.0520 -33.0172 47.0543 45.4493 -75.2690 18.4123 7.2760 -4.2732 -24.0227 -10178.0193 -936.5286 -554.3687 249.9285 -321.5044 -48.3328 53.0367 -23.6205 39.8147 -1730.3154 -1891.9488 -244.0695 -76.5321 -15.7108 7.1445 0 -808.1852208 8.536E-9 1.062E-5 -0.2780206,5.7039278,-5.4259073,0.5855573,-7.1738695,-1.0246906 C01 [X(C15H20O3)] -0.4474897 -0.504824 -0.7756745 @ 0.000016377 0.000018501 -0.000032653 0.000050623 0.000008111 -0.000021049 0.000010517 0.000004529 0.000006108 0.000000598 0.000014366 -0.000010114 0.000002104 -0.000014200 0.000004820 0.000000000 -0.000006817 0.000008430 0.000001595 -0.000005074 0.000002575 0.000001157 -0.000001581 0.000009231 0.000007943 0.000002807 -0.000003047 -0.000004461 0.000006156 -0.000003423 -0.000006213 -0.000000263 0.000004470 0.000002315 0.000003989 -0.000004688 -0.000001798 -0.000017983 0.000016733 -0.000012301 -0.000003692 0.000025207 -0.000026481 -0.000019178 0.000023803 -0.000047485 -0.000015212 -0.000003132 0.000011850 0.000012787 -0.000002979 -0.000008506 -0.000009440 -0.000001802 -0.000002447 0.000004699 0.000001942 0.000002400 0.000001067 0.000004327 -0.000000745 0.000002051 0.000004524 -0.000004688 -0.000001296 0.000003324 0.000000705 0.000001513 -0.000001388 0.000002447 0.000000240 0.000000261 -0.000001558 0.000002592 -0.000000336 0.000000238 0.000004592 -0.000000260 0.000001564 0.000000557 -0.000000353 0.000002282 -0.000000599 -0.000000084 -0.000001749 -0.000000850 0.000000799 0.000001579 -0.000001004 0.000001905 -0.000001630 0.000000740 -0.000003715 0.000000199 0.000000264 -0.000003471 0.000003611 -0.000000486 -0.000004546 -0.000008058 0.000006623 -0.000021652 0.000006912 0.000001199 0.000001692 -0.000002245 -0.000001244 -0.000002354 0.000002010 0.000001699 0.000001500 0.000001337 -0.000000165 -0.000000606 228.1586999999999 AuxInfo=1/0/N:18,6,7,8,17,9,10,11,12,14,15,5,13,16,4,3,1,2/E:(2,3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OOO1CC3CCCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;s1;s2s14;s2s3;s16;s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000250492 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:18,6,7,8,17,9,10,11,12,14,15,5,13,16,4,3,1,2/E:(2,3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OOO1CC3CCCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;s1;s2s14;s2s3;s16;s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18854.inp" -scrdir="/scratch/" chk=000250492-Freq.chk nprocshared=4 mem=3GB #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 000250492 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 16 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 1 1 1 1 15.9949146 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 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 1 1 1 1 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 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| 0.000150 0.000044 0.097484 0.028045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.734074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1225.2172622537 220 512 220 67 67 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 38 38 38 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 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,6,7,8,17,9,10,11,12,14,15,5,13,16,4,3,1,2/E:(2,3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OOO1CC3CCCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;s1;s2s14;s2s3;s16;s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973919 0.000000 4.308395 2.343895 0.000000 5.813740 8.506804 10.013483 0.000000 4.268525 6.986751 8.490451 1.547029 0.000000 6.477245 8.944803 10.451899 1.558746 2.535873 0.000000 6.467576 9.339600 10.591533 1.558961 2.534111 2.541324 0.000000 6.613542 9.186793 10.892232 1.550241 2.572922 2.518790 2.518577 0.000000 3.687931 6.430436 7.651875 2.573765 1.425544 3.093931 3.091656 3.902866 0.000000 3.768494 6.327399 8.048121 2.605167 1.414704 3.658765 3.655168 2.920156 2.421325 0.000000 2.388295 5.124601 6.252590 3.880729 2.474788 4.404553 4.400298 5.046449 1.404685 2.811304 0.000000 2.500941 4.982010 6.725304 3.912017 2.477273 4.831939 4.826209 4.334313 2.814741 1.416329 2.446430 0.000000 1.407737 4.230771 5.685498 4.410637 2.864036 5.134246 5.128198 5.224320 2.441311 2.444312 1.416489 1.413447 0.000000 1.466024 2.430014 4.136412 6.696762 5.171208 7.455433 7.455761 7.228911 4.895962 4.309965 3.728786 2.894636 2.455957 0.000000 2.405082 1.484347 2.782943 8.099244 6.556594 8.780812 8.792712 8.715546 6.089603 5.796092 4.784038 4.387912 3.724777 1.518691 0.000000 3.900099 1.405134 1.254351 9.479219 7.967219 9.825849 10.219160 10.295709 7.217747 7.469572 5.859624 6.159341 5.210886 3.653855 2.462440 0.000000 4.849130 2.361107 2.454619 10.000960 8.554291 10.134211 10.857560 10.832620 7.792305 8.129920 6.520072 6.914283 5.996279 4.709781 3.746556 1.485889 0.000000 6.002083 3.638886 2.946727 11.081005 9.661056 11.130039 11.877597 11.997572 8.788687 9.343091 7.521153 8.159013 7.150366 5.974870 4.920724 2.477178 1.358061 0.000000 7.564490 10.048240 11.552716 2.202652 3.503698 1.106586 2.780233 2.741534 4.116293 4.581169 5.465894 5.837878 6.207862 8.526547 9.870422 10.930952 11.222165 12.203909 0.000000 6.309029 8.752378 10.074574 2.218317 2.796266 1.104764 2.804858 3.500361 2.805614 4.086587 4.073546 5.059542 5.053172 7.442650 8.658527 9.500899 9.771289 10.675148 1.787166 0.000000 6.377263 8.599318 10.262258 2.208295 2.794612 1.105436 3.514314 2.782723 3.422945 3.610184 4.542214 4.695779 5.085406 7.242203 8.563003 9.523036 9.718686 10.738642 1.792951 1.785760 0.000000 6.297575 9.165813 10.222389 2.218190 2.793702 2.805202 1.104667 3.500012 2.802037 4.082248 4.067699 5.052733 5.045636 7.441716 8.669673 9.917598 10.539657 11.473376 3.145413 2.615880 3.826652 0.000000 7.556185 10.403785 11.679971 2.203115 3.502599 2.780042 1.106585 2.742268 4.114335 4.578749 5.462246 5.833463 6.202902 8.527048 9.881208 11.288250 11.883928 12.893922 2.559546 3.144057 3.797848 1.787129 0.000000 6.360204 9.294262 10.506077 2.207966 2.791413 3.513959 1.105449 2.781420 3.419394 3.603253 4.535121 4.685135 5.074678 7.242516 8.583844 10.211346 10.982485 12.039706 3.797528 3.826419 4.378486 1.785672 1.793415 0.000000 7.675342 10.261108 11.944486 2.184805 3.522268 2.735812 2.738062 1.105447 4.738779 4.018432 5.982052 5.434263 6.276388 8.328385 9.809878 11.348994 11.850488 12.991764 2.492204 3.750756 3.114139 3.752644 2.495697 3.116679 0.000000 6.553694 8.890845 10.756015 2.212401 2.855966 2.779135 3.503580 1.105866 4.211772 2.870695 5.212413 4.202609 5.212541 7.037764 8.529458 10.052753 10.494399 11.688496 3.096039 3.812561 2.585269 4.383822 3.765123 3.810377 1.784678 0.000000 6.550295 9.176511 10.855257 2.212402 2.856890 3.503617 2.776386 1.105872 4.212029 2.871366 5.212066 4.201929 5.211556 7.041925 8.541896 10.329160 10.996345 12.199727 3.763185 4.383936 3.812737 3.809878 3.093279 2.581071 1.784859 1.794050 0.000000 4.539672 7.198656 8.225245 2.770378 2.188784 2.939593 2.940191 4.283566 1.096339 3.423366 2.151685 3.910825 3.423625 5.846850 6.934557 7.846527 8.347982 9.234061 3.841314 2.313820 3.481845 2.313922 3.841206 3.482962 4.924672 4.719203 4.719885 0.000000 4.651480 7.026859 8.871940 2.827999 2.178231 3.940113 3.937504 2.521135 3.423692 1.094242 3.905247 2.157751 3.422974 4.944054 6.461124 8.252712 8.901479 10.158548 4.697394 4.607651 3.810679 4.604465 4.695922 3.805164 3.603752 2.294009 2.295756 4.345101 0.000000 2.566534 5.000346 5.760705 4.758741 3.470913 5.111960 5.108299 6.034874 2.185308 3.905642 1.094439 3.430013 2.166328 4.028734 4.777748 5.484080 6.117418 6.977773 6.145044 4.577122 5.287714 4.571891 6.141600 5.281808 6.915413 6.235059 6.234797 2.493858 4.999445 0.000000 2.796373 4.789234 6.686623 4.775759 3.455140 5.730102 5.723033 4.922000 3.908929 2.171292 3.448438 1.094459 2.192105 2.596578 4.102587 6.087083 6.886937 8.193626 6.694822 6.055623 5.495831 6.047555 6.689225 5.482555 6.023916 4.657435 4.655753 5.005128 2.462444 4.345561 0.000000 2.122314 3.383466 4.855601 6.696312 5.224526 7.655445 7.345515 7.092935 5.125370 4.240218 4.094678 2.884228 2.776769 1.110834 2.159531 4.554252 5.716503 6.958285 8.681049 7.737644 7.527912 7.420670 8.407330 6.975250 8.190321 6.974954 6.739733 6.118012 4.742823 4.520702 2.394716 0.000000 2.125343 2.563069 4.687348 6.633937 5.164347 7.289728 7.593687 7.026189 5.076484 4.175688 4.057897 2.824805 2.737550 1.108591 2.170741 3.941422 4.723952 6.062806 8.349819 7.371836 6.922351 7.679950 8.618646 7.463794 8.123327 6.670831 6.910090 6.072199 4.675330 4.497801 2.336810 1.806001 0.000000 3.366888 2.102544 3.214318 8.857262 7.334170 9.616700 9.567975 9.334932 7.004066 6.429702 5.751794 5.016309 4.584420 2.168641 1.105783 2.990074 4.237460 5.374267 10.691436 9.575029 9.369553 9.523353 10.647531 9.282965 10.438904 9.107630 9.075371 7.900424 6.962734 5.826001 4.515466 2.420605 2.604635 0.000000 2.559336 2.124804 2.373898 8.316481 6.776482 9.026620 8.835703 9.061593 6.140194 6.176076 4.779533 4.814052 3.935188 2.183278 1.103499 2.540852 3.980193 4.962222 10.111212 8.805971 8.927495 8.603087 9.939931 8.592047 10.136693 8.999152 8.867935 6.883865 6.935074 4.583103 4.697672 2.622720 3.089428 1.802575 0.000000 4.830243 2.465682 3.371909 9.618120 8.218033 9.675774 10.601980 10.366734 7.574012 7.747747 6.396627 6.594470 5.821005 4.641611 3.949425 2.203017 1.094660 2.154025 10.748380 9.379774 9.159856 10.358082 11.594945 10.782451 11.370222 9.935026 10.584370 8.170416 8.452383 6.130037 6.533763 5.694080 4.406010 4.432744 4.427334 0.000000 6.822613 4.505227 4.040690 11.606862 10.242841 11.526108 12.466678 12.520753 9.381047 9.966537 8.184858 8.847701 7.875838 6.828397 5.873147 3.484791 2.144316 1.094868 12.575100 11.055202 11.069843 12.059098 13.448274 12.705332 13.484537 12.156815 12.798023 9.779948 10.764001 7.647493 8.901369 7.851170 6.796356 6.319860 5.993914 2.518646 0.000000 6.305289 4.056238 2.667198 11.560320 10.117822 11.678673 12.240643 12.533343 9.168497 9.835504 7.853541 8.620607 7.529577 6.314172 5.123820 2.699517 2.133484 1.096321 12.756957 11.177797 11.373259 11.779388 13.276736 12.349661 13.533984 12.302871 12.685528 9.575187 10.691646 7.218411 8.676580 7.219330 6.573959 5.546788 4.945578 3.121824 1.879218 0.000000 C15H20O3 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 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:18,6,7,8,17,9,10,11,12,14,15,5,13,16,4,3,1,2/E:(2,3,4)(6,7)(8,9)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,16.1/rA:38OOO1CC3CCCC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s5;s5;s9;s10;s1s11s12;s1;s2s14;s2s3;s16;s17;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;s14;s14;s15;s15;s17;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0989131 0.1258313 0.1208348 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= 11026 NPrTT= 55716 LenC2= 9040 LenP2D= 28674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.90D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 209 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.808822619152 -807.931467009757 -0.122644390605 -807.985690896644 -0.054223886887 -807.465986685028 0.519704211616 -808.142137559456 -0.676150874428 -808.178673964470 -0.036536405014 -808.184833393633 -0.006159429162 -808.185102860560 -0.000269466927 -808.185135786561 -0.000032926001 -808.185139873528 -0.000004086967 -808.185240331961 -0.000100458433 -808.185240400663 -0.000000068703 -808.185240521350 -0.000000120687 -808.185240627401 -0.000000106051 -808.185240663253 -0.000000035852 -808.185240664127 -0.000000000874 -808.185240664171 -0.000000000044 -808.185240664176 -0.000000000005 -808.185240664 18 8.041276960675e+02 -4.334442765437e+03 1.496912566452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 402653184 MDV= 106986146 LenX= 106986146 LenY= 106937305 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= 24310 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908259. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.43D+02 1.09D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.13D+02 2.51D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.33D-01 5.86D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.37D-04 8.75D-04. 63 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.22D-08 9.84D-06. 5 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.04D-12 7.92D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 5.26D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 527 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.503 8.651 159.623 10.755 9.794 130.395 362.871 21.779 288.713 39.887 42.157 244.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2215.800S 2018-02-10T13:08:34.000+01:00 -18.80801 -18.79057 -18.75939 -10.02980 -9.96518 -9.96315 -9.95969 -9.92733 -9.92259 -9.91723 -9.90368 -9.90351 -9.90119 -9.90031 -9.89883 -9.88102 -9.87953 -9.87949 -1.00647 -0.96820 -0.93022 -0.77751 -0.73932 -0.72920 -0.70767 -0.67458 -0.65413 -0.61509 -0.61126 -0.61074 -0.56495 -0.54535 -0.53365 -0.50299 -0.49064 -0.48651 -0.46521 -0.42932 -0.42764 -0.41448 -0.41261 -0.40627 -0.39871 -0.38793 -0.38625 -0.37794 -0.37453 -0.36616 -0.36387 -0.34804 -0.34567 -0.34153 -0.32909 -0.32846 -0.31711 -0.31535 -0.30469 -0.28961 -0.28681 -0.27970 -0.27130 -0.26565 -0.25895 -0.25526 -0.23102 -0.22288 -0.18721 -0.09252 -0.03454 -0.02119 0.02188 0.04442 0.05936 0.07684 0.08727 0.09293 0.10065 0.10608 0.11243 0.12089 0.12250 0.12491 0.12556 0.13353 0.13841 0.14974 0.15640 0.15921 0.16611 0.16779 0.17202 0.17326 0.17882 0.17972 0.18287 0.18811 0.20735 0.21095 0.21417 0.21796 0.22109 0.22807 0.23982 0.24005 0.25025 0.25682 0.26933 0.27415 0.27640 0.28472 0.28888 0.29357 0.29891 0.30313 0.30761 0.30863 0.32347 0.33154 0.34031 0.34644 0.35564 0.35916 0.36585 0.37441 0.37595 0.38484 0.39192 0.39490 0.39828 0.41089 0.41382 0.41688 0.42966 0.43418 0.43619 0.44419 0.45393 0.45747 0.46530 0.47536 0.48844 0.50003 0.50380 0.51717 0.52590 0.53374 0.56459 0.57095 0.59349 0.62115 0.62388 0.64983 0.66283 0.70236 0.71272 0.72436 0.74147 0.75999 0.77226 0.80062 0.82020 0.83907 0.84226 0.86075 0.88199 0.88606 0.90458 0.91980 0.93739 0.94382 0.95289 0.95492 0.97614 0.98215 1.03012 1.04551 1.05711 1.06716 1.08264 1.08897 1.09343 1.11725 1.12158 1.14311 1.14595 1.15511 1.16806 1.17275 1.17488 1.22062 1.22945 1.26144 1.28029 1.30262 1.31642 1.33515 1.34944 1.45375 1.50808 1.63730 1.75419 1.80903 22.29923 22.32386 22.48081 22.49413 22.53954 22.57964 22.59137 22.60266 22.63473 22.63632 22.66039 22.66677 22.71850 22.73394 22.79752 41.49636 41.54922 41.56687 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 34 35 36 37 38 O 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 H H H H -0.262611 -0.276646 -0.253117 0.134135 0.499097 -0.699587 -0.699480 -0.747233 -0.376230 -0.426858 -0.416990 -0.372766 0.350765 -0.263209 -0.305717 0.265418 -0.203474 -0.472948 0.206280 0.214668 0.222519 0.214913 0.206298 0.222388 0.217014 0.215638 0.215550 0.227696 0.244216 0.249067 0.240458 0.203547 0.224771 0.215142 0.259508 0.251649 0.228500 0.247624 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 O O O C C C C C C C C C C C C C C C -0.262611 -0.276646 -0.253117 0.134135 0.499097 -0.056120 -0.055881 -0.099030 -0.148534 -0.182642 -0.167923 -0.132307 0.350765 0.165108 0.168933 0.265418 0.048176 0.003177 0.00000 -4.52440479e-01 -3.22892772e-01 -8.64738394e-01 2.40503343e+02 8.65137772e+00 1.59623185e+02 1.07553891e+01 9.79426780e+00 1.30394885e+02 -10.5957 -0.0010 -0.0009 0.0003 2.0501 5.3048 8.9715 22.3366 27.9385 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.1431 22.1005 27.6783 51.5019 73.5419 88.8927 105.2836 123.3797 171.9424 198.2422 205.0628 211.1678 244.7402 247.4843 260.5828 299.7820 301.9370 310.2891 325.1061 351.8454 404.5733 414.1970 432.4601 437.1754 459.5651 469.3400 506.2764 539.4183 549.3345 632.0088 644.9573 666.5233 737.6538 772.2671 777.2615 801.5051 817.7946 835.5008 837.9953 899.1876 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