Gaussian 09 GINC-KIMIK2019 CBGUSER 000219192 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 228.1586999999999 0 1 AuxInfo=1/0/N:10,8,6,4,5,7,14,15,16,17,11,12,9,18,13,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OO1OCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s11;s1s2s9;s12;s12;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29894.inp" -scrdir="/scratch/" chk=000219192.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 000219192 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 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 13 37 13 18 38 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 13 29 30 31 12 32 14 15 16 33 17 34 18 35 18 36 1.3785 0.9958 1.2119 1.3737 0.9886 1.5336 1.5339 1.1074 1.1075 1.5374 1.1083 1.1078 1.5353 1.1071 1.1069 1.5001 1.1132 1.1096 1.5271 1.1075 1.1076 1.3436 1.4879 1.0956 1.096 1.0959 1.4714 1.1003 1.4082 1.4032 1.3907 1.091 1.3964 1.0909 1.4065 1.0881 1.402 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 11 8 8 8 29 29 30 9 9 12 11 11 14 1 1 2 12 12 16 12 12 17 14 14 18 15 15 18 3 3 16 1 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 37 38 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 13 13 29 30 31 30 31 31 12 32 32 14 15 15 2 9 9 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 111.9076 112.2068 111.4266 109.8683 109.7248 110.0498 110.0177 105.5899 112.3219 110.2596 109.8962 109.6511 108.8669 105.6171 111.4612 109.9835 110.0224 109.7511 109.7598 105.7023 112.0632 109.1229 109.7248 109.1952 110.6016 105.9356 111.7089 109.8452 109.8307 109.7107 109.6859 105.8931 125.7789 116.8648 117.3458 111.2162 111.5964 111.6195 107.4049 107.4291 107.344 124.9851 120.6793 114.335 120.4286 119.5035 120.0554 118.7784 112.0663 129.151 120.4795 119.6783 119.8414 120.4747 119.9094 119.6153 118.3612 121.9561 119.6826 118.3192 120.5041 121.1766 115.0749 122.6168 122.3084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 37 37 38 38 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 13 13 7 7 11 11 9 9 32 32 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 14 14 35 35 15 15 36 36 1 1 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 13 13 18 18 5 5 5 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 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 9 16 17 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 13 11 13 11 13 29 30 31 29 30 31 29 30 31 12 32 12 32 1 2 1 2 14 15 14 15 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 3 17 3 17 3 16 3 16 0.1854 179.498 -179.7007 0.2898 178.9941 -58.3867 57.6384 56.7577 179.3769 -64.5981 -58.9092 63.71 179.7351 179.9849 58.0245 -58.0169 -57.8835 -179.8439 64.1147 58.0574 -63.9029 -179.9443 67.9305 -171.0039 -55.3444 -55.0317 66.0339 -178.3066 -170.1263 -49.0607 66.5988 179.8608 57.8805 -58.2004 -58.0445 179.9752 63.8942 57.711 -64.2693 179.6497 -107.1553 71.6259 131.8208 -49.398 15.6243 -165.5945 179.9323 60.0138 -60.1028 -58.01 -177.9285 61.9548 57.9102 -62.0082 177.8751 -1.5145 178.191 179.7096 -0.585 18.2645 -162.5125 -162.8487 16.3744 -69.0772 112.2102 111.2008 -67.5118 -178.8284 0.8364 -0.1229 179.5418 179.1543 -1.14 0.4368 -179.8575 -0.1925 179.7549 -179.8567 0.0907 -0.4181 179.7091 179.8753 0.0026 -179.8014 0.208 0.25 -179.7406 -179.8936 0.0963 -0.0217 179.9682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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= 9810 LenP2D= 31406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.95D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00134 0.00275 0.00295 0.00302 0.00323 0.00406 0.00475 0.01019 0.01411 0.01817 0.01961 0.02012 0.02034 0.02058 0.02073 0.02084 0.02090 0.02109 0.02133 0.02202 0.02339 0.02619 0.03429 0.03451 0.03470 0.03479 0.04519 0.04771 0.04791 0.04807 0.04837 0.05470 0.05479 0.05565 0.06131 0.08383 0.08401 0.08411 0.08498 0.09331 0.12247 0.12257 0.12274 0.12351 0.13175 0.15179 0.15882 0.15998 0.16000 0.16001 0.16004 0.16027 0.16037 0.16169 0.16485 0.21556 0.21893 0.21916 0.21971 0.22259 0.22810 0.23032 0.23558 0.24153 0.24276 0.24854 0.25295 0.25857 0.28802 0.28989 0.29072 0.29289 0.29609 0.30573 0.31247 0.32292 0.32690 0.32786 0.32860 0.32860 0.32876 0.32891 0.32923 0.32943 0.33359 0.33513 0.33749 0.34130 0.34183 0.34425 0.34716 0.34954 0.35200 0.35745 0.36780 0.40051 0.41643 0.43624 0.45163 0.45420 0.46131 0.47570 0.48331 0.49655 0.50042 0.51610 0.62253 0.93017 RFO step: Lambda=-1.06740602D-08. 1 2 3 0.00189336 0.00000117 0.00000000 0.00000077 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D85 D86 D87 D88 D89 D90 D91 2.66612 1.88053 2.38029 2.64961 1.87008 2.91867 2.92142 2.09849 2.09546 2.94794 2.09037 2.09616 2.92099 2.09834 2.09849 2.87282 2.08974 2.08140 2.91808 2.09630 2.09607 2.60615 2.82215 2.08952 2.09104 2.09115 2.77868 2.08135 2.70019 2.69602 2.65469 2.06573 2.65882 2.07189 2.67467 2.06708 2.67716 2.07423 1.88312 1.94033 1.97143 1.90918 1.91341 1.90735 1.90566 1.85303 1.98577 1.92173 1.90530 1.90821 1.87983 1.85826 1.97442 1.90865 1.91083 1.90605 1.90621 1.85377 1.97269 1.89143 1.87990 1.90952 1.92887 1.87868 1.97277 1.90469 1.90351 1.91230 1.91278 1.85398 2.23097 2.05739 1.99352 1.94735 1.93705 1.93680 1.88107 1.88124 1.87749 2.29393 1.99386 1.99521 2.18500 2.05033 2.04660 2.09719 1.96332 2.22246 2.12018 2.09419 2.06760 2.12723 2.07609 2.07976 2.09143 2.11811 2.07358 2.08289 2.09653 2.10372 2.03824 2.14779 2.09702 -0.00354 3.11697 -3.13240 -0.00827 3.09798 -1.03622 0.99784 0.96947 3.11845 -1.13067 -1.05581 1.09318 3.12724 3.12532 0.99682 -1.02759 -1.02832 3.12636 1.10196 0.99158 -1.13692 3.12186 1.12700 -3.03667 -1.00888 -1.02935 1.09016 3.11795 -3.04176 -0.92225 1.10554 3.13672 1.00420 -1.01417 -1.01651 3.13416 1.11579 1.00386 -1.12867 3.13615 -1.87283 1.21040 2.30109 -0.89887 0.23545 -2.96450 -3.13910 1.04586 -1.04083 -1.01085 -3.10907 1.08743 1.01699 -1.08124 3.11527 -0.11176 3.00819 3.08640 -0.07683 0.16970 -2.99482 -3.02244 0.09623 -0.51856 2.67858 2.64469 -0.44137 -3.11840 -0.03076 -0.03224 3.05539 3.13831 -0.01887 0.04777 -3.10940 -0.00405 3.12440 -3.09248 0.03597 -0.02654 3.12519 3.13067 -0.00079 -3.13182 0.02670 0.02258 -3.10208 -3.13524 -0.01168 -0.00383 3.11973 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 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 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 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-0.00006 0.00005 -0.00011 2.66610 1.88051 2.38029 2.64957 1.87008 2.91868 2.92141 2.09849 2.09546 2.94793 2.09038 2.09616 2.92099 2.09834 2.09849 2.87280 2.08975 2.08137 2.91807 2.09630 2.09607 2.60616 2.82212 2.08953 2.09104 2.09114 2.77866 2.08136 2.70020 2.69604 2.65468 2.06572 2.65881 2.07189 2.67469 2.06707 2.67715 2.07422 1.88312 1.94038 1.97135 1.90920 1.91344 1.90737 1.90568 1.85304 1.98590 1.92169 1.90529 1.90813 1.87982 1.85825 1.97449 1.90863 1.91082 1.90604 1.90620 1.85377 1.97269 1.89134 1.88000 1.90945 1.92906 1.87855 1.97276 1.90470 1.90353 1.91229 1.91278 1.85398 2.23107 2.05728 1.99353 1.94735 1.93706 1.93681 1.88106 1.88123 1.87749 2.29419 1.99378 1.99505 2.18515 2.05020 2.04658 2.09717 1.96335 2.22245 2.12019 2.09420 2.06758 2.12726 2.07605 2.07977 2.09143 2.11813 2.07356 2.08287 2.09656 2.10371 2.03822 2.14780 2.09703 -0.00353 3.11707 -3.13246 -0.00848 3.09840 -1.03584 0.99819 0.96990 3.11885 -1.13031 -1.05540 1.09354 3.12757 3.12564 0.99713 -1.02725 -1.02802 3.12666 1.10228 0.99191 -1.13660 3.12221 1.12749 -3.03633 -1.00869 -1.02885 1.09051 3.11816 -3.04120 -0.92185 1.10580 3.13684 1.00432 -1.01405 -1.01639 3.13428 1.11591 1.00395 -1.12856 3.13625 -1.87162 1.21150 2.30246 -0.89760 0.23691 -2.96315 -3.13916 1.04581 -1.04089 -1.01090 -3.10912 1.08737 1.01692 -1.08129 3.11519 -0.11165 3.00837 3.08662 -0.07655 0.16892 -2.99550 -3.02330 0.09547 -0.51766 2.67948 2.64552 -0.44052 -3.11843 -0.03073 -0.03228 3.05542 3.13836 -0.01882 0.04783 -3.10935 -0.00407 3.12441 -3.09257 0.03591 -0.02654 3.12524 3.13067 -0.00074 -3.13189 0.02678 0.02248 -3.10204 -3.13515 -0.01174 -0.00378 3.11962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.006645 0.001893 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.954351e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 13 37 13 18 38 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 13 29 30 31 12 32 14 15 16 33 17 34 18 35 18 36 1.4109 0.9951 1.2596 1.4021 0.9896 1.5445 1.5459 1.1105 1.1089 1.56 1.1062 1.1092 1.5457 1.1104 1.1105 1.5202 1.1058 1.1014 1.5442 1.1093 1.1092 1.3791 1.4934 1.1057 1.1065 1.1066 1.4704 1.1014 1.4289 1.4267 1.4048 1.0931 1.407 1.0964 1.4154 1.0939 1.4167 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 11 8 8 8 29 29 30 9 9 12 11 11 14 1 1 2 12 12 16 12 12 17 14 14 18 15 15 18 3 3 16 1 3 4 4 4 4 4 4 5 5 5 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 37 38 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 13 13 29 30 31 30 31 31 12 32 32 14 15 15 2 9 9 16 33 33 17 34 34 18 35 35 18 36 36 16 17 17 107.8949 111.1726 112.9544 109.3882 109.6306 109.2834 109.1865 106.171 113.7765 110.1069 109.1654 109.3321 107.7061 106.4703 113.1262 109.3577 109.4828 109.2088 109.2175 106.2134 113.0269 108.371 107.7105 109.4076 110.5161 107.6403 113.0313 109.1305 109.0631 109.5668 109.5944 106.2255 127.8252 117.8796 114.2205 111.5747 110.985 110.9706 107.7774 107.7873 107.5725 131.4327 114.24 114.3172 125.1911 117.4751 117.2618 120.16 112.4898 127.3374 121.4773 119.988 118.4646 121.8815 118.9511 119.1615 119.8299 121.3587 118.8072 119.3409 120.1225 120.5341 116.7826 123.0595 120.1504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 37 37 38 38 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 7 7 13 13 7 7 11 11 9 9 32 32 11 11 15 15 11 11 14 14 12 12 33 33 12 12 34 34 14 14 35 35 15 15 36 1 1 3 3 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 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 13 13 18 18 5 5 5 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 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 9 16 17 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 13 11 13 11 13 29 30 31 29 30 31 29 30 31 12 32 12 32 1 2 1 2 14 15 14 15 16 33 16 33 17 34 17 34 18 35 18 35 18 36 18 36 3 17 3 17 3 16 3 -0.2028 178.5894 -179.4734 -0.4741 177.5013 -59.3709 57.1722 55.5463 178.6741 -64.7827 -60.4934 62.6344 179.1776 179.0678 57.1136 -58.8763 -58.9184 179.1274 63.1375 56.8133 -65.1409 178.8692 64.5726 -173.9883 -57.8045 -58.9774 62.4617 178.6456 -174.2803 -52.8412 63.3427 179.7209 57.5364 -58.1077 -58.2415 179.5739 63.9299 57.5167 -64.6679 179.6881 -107.3051 69.3508 131.8427 -51.5014 13.4905 -169.8536 -179.8573 59.9232 -59.635 -57.9174 -178.1368 62.3049 58.2692 -61.9502 178.4915 -6.4036 172.3566 176.8375 -4.4023 9.7231 -171.5903 -173.1728 5.5137 -29.7111 153.4711 151.5294 -25.2884 -178.6709 -1.7627 -1.847 175.0612 179.8119 -1.0809 2.7373 -178.1555 -0.2323 179.0149 -177.1863 2.0609 -1.5207 179.0603 179.3739 -0.0451 -179.4398 1.5301 1.2938 -177.7363 -179.636 -0.6691 -0.2195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:10,8,6,4,5,7,14,15,16,17,11,12,9,18,13,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OO1OCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s11;s1s2s9;s12;s12;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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3.288420 5.993817 2.597675 7.537334 1.470412 0.000000 1.410852 1.259596 8.099268 3.974792 3.235601 5.151289 2.581603 6.198913 1.493415 7.471072 2.412911 3.854699 0.000000 5.574152 5.343145 3.693630 4.421132 4.469963 5.893783 3.370579 6.406835 3.258373 7.927748 2.574004 1.428881 4.677743 0.000000 6.101384 4.970925 3.743030 4.858403 5.382158 6.185558 4.602475 6.289804 3.776549 7.801508 2.476531 1.426675 4.830747 2.438164 0.000000 6.973970 6.664282 2.399515 5.366606 5.625314 6.718998 4.668389 7.006678 4.643098 8.487658 3.849293 2.472131 6.061240 1.404803 2.817064 0.000000 7.407042 6.372549 2.477920 5.726490 6.374259 6.967593 5.627993 6.886202 5.025127 8.355266 3.789283 2.476974 6.184145 2.825924 1.406989 2.454500 0.000000 7.781169 7.104890 1.402111 5.942640 6.472555 7.203891 5.649831 7.217510 5.373373 8.676875 4.322987 2.854974 6.703523 2.440258 2.437223 1.415377 1.416692 0.000000 5.009484 5.501675 6.198783 1.110474 2.181135 2.181050 2.811649 2.816049 3.483739 4.252010 3.775532 3.737623 4.600839 3.815160 4.478207 4.561291 5.123135 5.151354 0.000000 4.119499 4.183410 6.892789 1.108870 2.183072 2.178602 2.853422 2.797383 2.830866 4.241749 3.128740 3.623810 3.529640 4.308120 4.211796 5.293938 5.208148 5.675819 1.774438 0.000000 2.526050 3.963081 8.619229 2.187179 1.106174 2.826291 2.190814 4.261165 2.810034 5.291517 3.994067 4.939920 2.924798 5.327929 5.993930 6.560857 7.111853 7.353359 3.100260 2.539691 0.000000 3.829793 5.357416 8.097718 2.177331 1.109240 2.795548 2.171750 4.244595 3.496605 5.263536 4.547087 5.052308 4.179105 4.969573 6.207326 6.013829 7.072090 6.980958 2.538883 3.095287 1.774766 0.000000 4.893236 5.683166 9.135468 2.181953 2.798965 1.110394 4.273194 2.179823 4.744118 2.806524 5.475772 6.102111 4.978095 6.584115 6.746048 7.534855 7.668336 8.021972 3.097388 2.542257 2.594011 3.105898 0.000000 5.681241 6.721647 8.610596 2.183633 2.814807 1.110475 4.258701 2.179996 5.168561 2.800999 5.870749 6.166745 5.798620 6.270457 6.906355 7.033109 7.598417 7.648741 2.532838 3.096270 3.165734 2.576323 1.776150 0.000000 2.512431 4.036200 7.678907 3.529377 2.178031 4.748224 1.105844 6.077590 2.156669 7.323896 3.355903 4.111836 2.793538 4.041661 5.489310 5.333188 6.507248 6.437181 3.786650 3.867512 2.520368 2.433562 4.919899 4.875164 0.000000 3.822981 4.617831 6.047232 2.803087 2.166118 4.228193 1.101427 5.268913 2.167466 6.662703 2.763843 2.917471 3.503075 2.591271 4.253153 3.766034 5.061857 4.857899 2.561035 3.166036 3.081127 2.491233 4.769200 4.400014 1.781641 0.000000 7.005160 7.280122 7.345302 2.802252 4.247771 2.178007 5.286664 1.109317 5.756016 2.182308 5.878615 5.753688 6.610049 5.996315 5.984904 6.402232 6.377411 6.569136 2.581314 3.108396 4.793245 4.445294 3.093475 2.536174 6.230374 5.141917 0.000000 6.386227 6.340652 7.964416 2.805628 4.239854 2.177040 5.303230 1.109193 5.385215 2.182572 5.493607 5.694733 5.909354 6.332708 5.811045 6.959089 6.472393 7.010837 3.142968 2.565429 4.437820 4.772254 2.529896 3.092904 6.269092 5.466723 1.774404 0.000000 8.526831 8.765403 9.620416 4.779197 6.093481 3.540752 7.377000 2.205186 7.740617 1.105728 7.943695 8.017699 8.266399 8.439571 8.101718 8.870319 8.532490 8.900297 4.941708 4.926868 6.278042 6.255837 3.823001 3.817892 8.244014 7.446796 2.530056 2.532635 0.000000 7.433633 7.900528 10.300544 4.286287 5.311146 2.845326 6.745869 2.198354 7.125685 1.106531 7.587471 7.975544 7.392118 8.483788 8.275754 9.172833 8.966641 9.387524 4.819235 4.472919 5.215982 5.478091 2.622182 3.163508 7.479698 7.056935 3.108668 2.547814 1.787225 0.000000 7.971417 8.675130 9.827790 4.281689 5.313973 2.842883 6.729794 2.198213 7.409378 1.106587 7.871152 8.017387 7.964243 8.233283 8.399845 8.755018 8.898824 9.060998 4.469347 4.805503 5.519488 5.189711 3.168757 2.613455 7.443535 6.804292 2.549594 3.108800 1.787384 1.785585 0.000000 3.866168 2.359354 6.223954 4.435143 4.409694 5.798678 3.532492 6.358642 2.088610 7.813123 1.101401 2.170020 2.471644 3.461201 2.641927 4.610424 4.034619 4.840147 4.635515 3.657240 4.585853 5.424275 5.956519 6.602773 4.194384 3.837477 6.486397 5.837172 8.355969 7.962052 8.451502 0.000000 5.142284 5.325952 4.550757 4.387318 4.091531 5.866686 2.837495 6.609466 3.071865 8.090490 2.834332 2.190446 4.479125 1.093139 3.436227 2.152266 3.917704 3.421157 3.847302 4.476350 4.960319 4.437198 6.515689 6.103592 3.283026 1.974574 6.259062 6.669209 8.716019 8.606770 8.289416 3.833325 0.000000 6.095090 4.622036 4.635842 5.100625 5.687436 6.329851 5.031462 6.352217 3.970265 7.814262 2.658383 2.179871 4.739203 3.433904 1.096398 3.913372 2.164500 3.428099 4.918055 4.260459 6.130790 6.625080 6.754228 7.177342 5.929165 4.896217 6.188381 5.704574 8.069631 8.182648 8.529645 2.391946 4.348352 0.000000 7.594429 7.519022 2.591026 5.956703 6.112344 7.251961 5.157512 7.586489 5.374230 9.013838 4.752476 3.468846 6.816335 2.183875 3.910378 1.093852 3.436532 2.166069 5.071410 6.052352 7.108156 6.322930 8.121809 7.414628 5.689831 4.147057 6.907448 7.670015 9.413038 9.753524 9.161787 5.582060 2.495423 5.006507 0.000000 8.268969 7.038795 2.748828 6.502233 7.278628 7.633687 6.623509 7.366900 5.934820 8.769890 4.652365 3.467049 6.990460 3.923530 2.175889 3.451946 1.097635 2.189034 5.927717 5.897447 7.969618 8.011719 8.316133 8.322518 7.532919 6.105975 6.847492 6.851985 8.821730 9.384118 9.382337 4.713268 5.015117 2.492095 4.344043 0.000000 0.995131 2.353765 9.993668 5.066701 4.010756 5.889650 3.745365 7.126852 3.263089 8.152658 4.361463 5.778604 1.960509 6.457931 6.790912 7.860469 8.140760 8.608078 5.888389 4.834908 3.249445 4.692283 5.409881 6.387573 3.471207 4.813971 7.728401 6.945223 9.059011 7.855254 8.556206 4.370675 6.065583 6.661765 8.514324 8.948252 0.000000 9.709030 8.868512 0.989606 7.582976 8.299826 8.679153 7.594264 8.411357 7.294922 9.756610 6.172975 4.735669 8.578403 4.421898 3.940205 3.244550 2.546149 1.986840 6.734086 7.282656 9.188411 8.780828 9.549795 9.122824 8.409096 6.786934 7.641618 8.157427 9.779601 10.552009 10.157615 6.536713 5.364160 4.661792 3.564551 2.394905 10.510731 0.000000 0.3737000 0.2320251 0.1643577 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= 214 214 214 215 215 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 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= 9661 LenP2D= 30690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.06D-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= 211 211 211 211 212 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.769445795901 -807.923565744089 -0.154119948188 -808.089264736075 -0.165698991987 -806.954302924193 1.134961811882 -808.064030234438 -1.109727310245 -808.200184178518 -0.136153944080 -808.200552071819 -0.000367893302 -808.200936420275 -0.000384348456 -808.200980662685 -0.000044242410 -808.200984112944 -0.000003450259 -808.201395105018 -0.000410992074 -808.201395658221 -0.000000553204 -808.201395540805 0.000000117417 -808.201395990549 -0.000000449744 -808.201396016970 -0.000000026421 -808.201396018270 -0.000000001301 -808.201396018676 -0.000000000406 -808.201396018707 -0.000000000031 -808.201396018692 0.000000000015 -808.201396019 19 8.049492605332e+02 -4.442324134378e+03 1.550450962609e+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= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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. 1.55650757e-02 8.20657009e-01 1.63816107e-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 0.012591642 -0.006473676 0.029488351 0.000305612 -0.019372281 -0.069090631 -0.017635649 0.020020294 0.003804826 0.003123637 -0.001554811 0.001459062 0.002143343 -0.000248456 0.002708461 -0.004274442 0.001281005 -0.002830275 -0.008001844 -0.004560173 0.017049747 0.000957308 0.000835470 -0.000171526 0.011791230 -0.011247318 0.009554172 0.001026236 0.005119621 -0.002958689 -0.013034373 0.002872022 -0.018910643 0.004502583 -0.006119459 -0.000102590 -0.005619980 0.014931206 0.038828714 0.001056239 -0.005724982 0.004776328 0.002815298 0.000691551 -0.006911805 -0.001968420 0.001482542 0.000618276 0.000265138 -0.001052903 0.000187249 -0.001031023 -0.003238831 0.003379006 -0.000330979 0.001012448 0.001646363 0.001465111 -0.000003918 -0.001005827 -0.000179148 0.000211022 -0.000457933 -0.000599800 0.001175689 0.000454665 0.000845337 -0.001117993 -0.001668750 -0.000657362 0.001068014 0.001911987 0.000493160 0.002531164 -0.003856238 0.002785871 0.000035972 -0.002749481 -0.000900534 -0.000049958 0.001245802 0.000010590 -0.001352860 -0.000774260 0.000137718 0.006125183 -0.003792394 0.004685124 -0.004196468 -0.002468610 0.000930245 0.001430859 0.006645016 0.006335937 -0.002636720 0.000205454 0.000224168 -0.002827592 0.001012136 0.002445181 -0.000303771 -0.002084129 -0.002903468 0.000913725 0.001945597 -0.000306103 0.007274539 -0.003887150 -0.003308994 0.003034210 -0.003392156 -0.000184588 0.000035632 0.000191879 0.069090631 0.009667119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.216525476345 -808.216552323690 -0.000026847345 -808.216552115340 0.000000208351 -808.216552427526 -0.000000312186 -808.216552452501 -0.000000024975 -808.216552462640 -0.000000010140 -808.216552463080 -0.000000000439 -808.216552463137 -0.000000000058 -808.216552463163 -0.000000000025 -808.216552463 9 8.041196553953e+02 -4.377588544389e+03 1.518562914170e+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= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 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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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 1.13237 0.85936 0.95284 0.89664 1.12170 1.13024 1.19036 0.36315 0.36708 0.42114 1.13253 0.85917 0.97416 0.85715 1.17634 1.14876 1.05151 0.42574 0.39268 0.24442 1.13231 0.85943 0.94950 0.89794 1.15662 1.15089 1.14615 0.39448 0.38019 0.35781 1.17430 0.81422 0.72342 0.61819 0.87840 0.87032 0.90661 0.11575 0.08066 0.17166 1.17431 0.81419 0.72353 0.63494 0.86646 0.87514 0.90687 0.12758 0.10253 0.17724 1.17432 0.81424 0.72486 0.61305 0.87698 0.87353 0.89881 0.12429 0.08059 0.16077 1.17424 0.81412 0.71820 0.70826 0.89252 0.91715 0.86845 0.11475 0.15298 0.15231 1.17431 0.81428 0.72458 0.60689 0.87643 0.87065 0.90182 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0.27433 0.51094 0.27916 0.51094 0.28005 0.50878 0.23329 0.51727 0.24354 0.51500 0.24429 0.51087 0.23450 0.51296 0.26296 0.47402 0.14924 0.48362 0.15757 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 -0.434897 -0.262469 -0.425324 -0.353537 -0.402786 -0.341428 -0.512983 -0.356534 0.279416 -0.696150 -0.412926 0.450908 0.065906 -0.349934 -0.355575 -0.364520 -0.403551 0.283685 0.183918 0.203376 0.229039 0.198807 0.186301 0.182649 0.230526 0.203065 0.194301 0.195461 0.214247 0.209904 0.209014 0.257926 0.239198 0.240704 0.254633 0.224077 0.376742 0.358808 0.00000 -4.24000341e-01 7.90127945e-01 -2.77541944e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0777 2.0083 -0.0705 2.2803 -101.5416 -108.6776 -105.8804 -9.6477 9.4462 -11.3288 3.8250 -3.3111 -0.5139 -9.6477 9.4462 -11.3288 -53.1836 -39.2878 10.8787 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-0.000025577 0.000028613 -0.000006826 -0.000000907 0.000002869 -0.000004367 -0.000001230 0.000000235 -0.000002671 0.000004443 0.000000220 -0.000001145 0.000001995 0.000004602 -0.000001029 0.000001043 0.000003183 -0.000003377 -0.000001096 0.000006160 -0.000001270 0.000012319 0.000006866 0.000009556 0.000002605 -0.000010974 0.000006514 -0.000004638 0.000003241 -0.000004874 -0.000004606 0.000001398 -0.000005355 -0.000005368 0.000007262 -0.000008856 -0.000000860 0.000004808 -0.000006772 -0.000002898 0.000008463 -0.000004497 0.000002390 -0.000001971 0.000001685 0.000009111 -0.000008476 0.000001285 0.000000690 -0.000008362 0.000000332 -0.000006075 0.000001271 -0.000001565 -0.000005211 -0.000006834 -0.000001911 0.000010255 0.000003222 0.000010475 -0.000004510 -0.000009046 0.000004727 228.1586999999999 AuxInfo=1/0/N:10,8,6,4,5,7,14,15,16,17,11,12,9,18,13,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OO1OCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s11;s1s2s9;s12;s12;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000219192 EM64L-G09RevD.01 28-Nov-2017 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:10,8,6,4,5,7,14,15,16,17,11,12,9,18,13,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OO1OCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s11;s1s2s9;s12;s12;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22228.inp" -scrdir="/scratch/" chk=000219192-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 000219192 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| 0.000168 0.000053 0.102005 0.027956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.467047e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.6894167064 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:10,8,6,4,5,7,14,15,16,17,11,12,9,18,13,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OO1OCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s11;s1s2s9;s12;s12;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315767 0.000000 9.151723 8.503919 0.000000 4.264398 4.854613 7.088007 0.000000 3.131753 4.356920 7.686721 1.544496 0.000000 5.222807 5.945831 8.243523 1.545947 2.576398 0.000000 2.753424 3.779129 6.920425 2.600344 1.559981 3.979081 0.000000 6.497387 6.815377 8.120026 2.579975 3.959584 1.545720 5.180151 0.000000 2.415101 2.469550 6.749687 3.157630 2.569036 4.589304 1.520229 5.572745 0.000000 7.612854 8.056381 9.500277 3.960156 5.153463 2.577093 6.521216 1.544185 6.984650 0.000000 3.645681 2.836811 5.724513 3.707287 3.610535 5.181564 2.604712 5.846675 1.379116 7.343835 0.000000 4.995117 4.286096 4.255567 4.080335 4.278395 5.558937 3.288420 5.993817 2.597675 7.537335 1.470412 0.000000 1.410851 1.259597 8.099268 3.974791 3.235601 5.151289 2.581603 6.198913 1.493415 7.471072 2.412911 3.854698 0.000000 5.574152 5.343145 3.693631 4.421132 4.469963 5.893783 3.370580 6.406835 3.258373 7.927749 2.574004 1.428881 4.677743 0.000000 6.101384 4.970926 3.743030 4.858403 5.382158 6.185557 4.602475 6.289803 3.776549 7.801508 2.476531 1.426675 4.830747 2.438163 0.000000 6.973970 6.664283 2.399515 5.366606 5.625313 6.718998 4.668390 7.006678 4.643098 8.487658 3.849293 2.472132 6.061240 1.404804 2.817064 0.000000 7.407042 6.372549 2.477920 5.726490 6.374258 6.967593 5.627993 6.886202 5.025127 8.355266 3.789283 2.476975 6.184144 2.825924 1.406989 2.454499 0.000000 7.781169 7.104891 1.402111 5.942641 6.472555 7.203891 5.649832 7.217509 5.373374 8.676875 4.322988 2.854975 6.703523 2.440258 2.437224 1.415376 1.416692 0.000000 5.009484 5.501676 6.198784 1.110475 2.181135 2.181050 2.811650 2.816049 3.483739 4.252010 3.775532 3.737623 4.600839 3.815161 4.478207 4.561291 5.123135 5.151355 0.000000 4.119499 4.183410 6.892789 1.108869 2.183071 2.178602 2.853422 2.797383 2.830866 4.241749 3.128740 3.623810 3.529640 4.308120 4.211796 5.293938 5.208148 5.675819 1.774438 0.000000 2.526050 3.963081 8.619229 2.187178 1.106175 2.826291 2.190814 4.261164 2.810034 5.291517 3.994066 4.939920 2.924798 5.327929 5.993929 6.560857 7.111853 7.353359 3.100260 2.539690 0.000000 3.829793 5.357416 8.097719 2.177330 1.109240 2.795548 2.171750 4.244595 3.496605 5.263536 4.547087 5.052308 4.179104 4.969574 6.207325 6.013829 7.072090 6.980959 2.538884 3.095286 1.774766 0.000000 4.893236 5.683166 9.135468 2.181953 2.798966 1.110394 4.273194 2.179823 4.744119 2.806525 5.475772 6.102112 4.978095 6.584116 6.746048 7.534855 7.668337 8.021973 3.097389 2.542258 2.594012 3.105899 0.000000 5.681241 6.721647 8.610596 2.183632 2.814807 1.110474 4.258701 2.179996 5.168561 2.800999 5.870749 6.166746 5.798619 6.270457 6.906354 7.033109 7.598418 7.648742 2.532838 3.096269 3.165734 2.576323 1.776150 0.000000 2.512431 4.036201 7.678908 3.529377 2.178031 4.748223 1.105843 6.077590 2.156669 7.323896 3.355902 4.111836 2.793537 4.041661 5.489310 5.333189 6.507248 6.437182 3.786651 3.867512 2.520368 2.433562 4.919899 4.875164 0.000000 3.822980 4.617831 6.047233 2.803087 2.166117 4.228193 1.101427 5.268913 2.167466 6.662703 2.763843 2.917471 3.503075 2.591272 4.253153 3.766035 5.061858 4.857900 2.561036 3.166036 3.081127 2.491233 4.769201 4.400014 1.781641 0.000000 7.005160 7.280122 7.345303 2.802252 4.247771 2.178006 5.286663 1.109317 5.756016 2.182308 5.878615 5.753689 6.610048 5.996316 5.984904 6.402232 6.377411 6.569137 2.581313 3.108396 4.793245 4.445294 3.093475 2.536174 6.230374 5.141917 0.000000 6.386227 6.340652 7.964416 2.805628 4.239854 2.177040 5.303229 1.109192 5.385215 2.182572 5.493607 5.694733 5.909354 6.332709 5.811044 6.959089 6.472393 7.010837 3.142968 2.565429 4.437820 4.772253 2.529896 3.092904 6.269092 5.466723 1.774404 0.000000 8.526831 8.765403 9.620416 4.779197 6.093481 3.540752 7.376999 2.205186 7.740617 1.105727 7.943695 8.017699 8.266398 8.439571 8.101717 8.870319 8.532490 8.900296 4.941707 4.926867 6.278042 6.255837 3.823001 3.817892 8.244014 7.446795 2.530056 2.532634 0.000000 7.433634 7.900528 10.300545 4.286288 5.311147 2.845327 6.745870 2.198355 7.125686 1.106531 7.587472 7.975545 7.392119 8.483789 8.275754 9.172834 8.966642 9.387525 4.819236 4.472919 5.215982 5.478092 2.622182 3.163508 7.479699 7.056936 3.108668 2.547815 1.787225 0.000000 7.971418 8.675131 9.827790 4.281690 5.313973 2.842883 6.729795 2.198214 7.409379 1.106587 7.871152 8.017387 7.964243 8.233284 8.399845 8.755018 8.898824 9.060999 4.469348 4.805503 5.519489 5.189712 3.168758 2.613455 7.443535 6.804292 2.549595 3.108800 1.787384 1.785584 0.000000 3.866167 2.359354 6.223955 4.435143 4.409694 5.798677 3.532492 6.358641 2.088610 7.813123 1.101401 2.170020 2.471643 3.461201 2.641928 4.610424 4.034620 4.840148 4.635515 3.657240 4.585852 5.424274 5.956519 6.602772 4.194384 3.837477 6.486397 5.837172 8.355969 7.962052 8.451502 0.000000 5.142284 5.325952 4.550757 4.387318 4.091530 5.866686 2.837494 6.609466 3.071864 8.090490 2.834331 2.190445 4.479125 1.093139 3.436226 2.152267 3.917704 3.421158 3.847302 4.476350 4.960319 4.437198 6.515689 6.103593 3.283026 1.974574 6.259062 6.669208 8.716019 8.606770 8.289416 3.833325 0.000000 6.095089 4.622036 4.635842 5.100625 5.687436 6.329851 5.031463 6.352216 3.970265 7.814262 2.658384 2.179871 4.739202 3.433904 1.096399 3.913372 2.164500 3.428100 4.918054 4.260459 6.130790 6.625080 6.754228 7.177341 5.929165 4.896217 6.188380 5.704573 8.069631 8.182649 8.529645 2.391946 4.348351 0.000000 7.594429 7.519023 2.591026 5.956704 6.112344 7.251962 5.157512 7.586489 5.374230 9.013839 4.752476 3.468847 6.816335 2.183875 3.910378 1.093852 3.436532 2.166069 5.071410 6.052352 7.108157 6.322931 8.121810 7.414629 5.689831 4.147057 6.907448 7.670015 9.413038 9.753525 9.161788 5.582060 2.495424 5.006508 0.000000 8.268969 7.038795 2.748828 6.502234 7.278628 7.633687 6.623509 7.366899 5.934820 8.769891 4.652365 3.467049 6.990460 3.923530 2.175889 3.451946 1.097635 2.189034 5.927716 5.897446 7.969618 8.011719 8.316133 8.322518 7.532919 6.105975 6.847492 6.851984 8.821729 9.384118 9.382338 4.713268 5.015117 2.492095 4.344044 0.000000 0.995131 2.353764 9.993668 5.066700 4.010756 5.889650 3.745365 7.126851 3.263088 8.152658 4.361462 5.778603 1.960509 6.457930 6.790911 7.860469 8.140760 8.608078 5.888389 4.834908 3.249445 4.692283 5.409881 6.387573 3.471206 4.813970 7.728400 6.945223 9.059011 7.855254 8.556206 4.370674 6.065582 6.661765 8.514323 8.948251 0.000000 9.709030 8.868512 0.989605 7.582977 8.299826 8.679153 7.594264 8.411357 7.294922 9.756611 6.172975 4.735669 8.578403 4.421898 3.940205 3.244550 2.546149 1.986840 6.734087 7.282656 9.188411 8.780829 9.549795 9.122824 8.409096 6.786935 7.641619 8.157427 9.779601 10.552009 10.157616 6.536714 5.364161 4.661792 3.564551 2.394906 10.510731 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:10,8,6,4,5,7,14,15,16,17,11,12,9,18,13,3,1,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:38OO1OCCCCCC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s11;s1s2s9;s12;s12;s14;s15;s3s16s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s14;s15;s16;s17;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737000 0.2320251 0.1643577 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= 9661 LenP2D= 30690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.06D-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= 213 213 213 213 213 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -807.804458789427 -807.946444515600 -0.141985726174 -808.060710852197 -0.114266336596 -807.039977627889 1.020733224308 -808.110718606870 -1.070740978982 -808.211781707768 -0.101063100898 -808.215490255252 -0.003708547484 -808.216357606537 -0.000867351285 -808.216466235777 -0.000108629240 -808.216473740462 -0.000007504686 -808.216475981290 -0.000002240828 -808.216475026446 0.000000954844 -808.216476386219 -0.000001359773 -808.216476413527 -0.000000027308 -808.216476473350 -0.000000059823 -808.216476477172 -0.000000003821 -808.216476477317 -0.000000000146 -808.216476477317 0.000000000000 -808.216476477319 -0.000000000003 -808.216476477 19 8.041198679451e+02 -4.377588744883e+03 1.518562983754e+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=300908168. 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= 6.43D+02 2.19D+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= 1.16D+02 2.57D+00. 114 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.58D-01 5.17D-02. 114 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.64D-04 8.40D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.59D-08 1.04D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 2.26D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.22D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 522 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.536 -66.287 174.250 7.489 1.744 156.135 435.197 -178.870 301.365 18.553 14.770 322.423 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2566.200S 2017-11-28T07:42:22.000+01:00 -18.80749 -18.80253 -18.75413 -10.02695 -9.98355 -9.92664 -9.92513 -9.92312 -9.92240 -9.92080 -9.91942 -9.91647 -9.89701 -9.88572 -9.88327 -9.88088 -9.87983 -9.87553 -1.00574 -0.98545 -0.92300 -0.79308 -0.74947 -0.71695 -0.69820 -0.69268 -0.67276 -0.63272 -0.60590 -0.57839 -0.56883 -0.55416 -0.52080 -0.50727 -0.50631 -0.49837 -0.44733 -0.43487 -0.42066 -0.41415 -0.40765 -0.40006 -0.39417 -0.39006 -0.38113 -0.37452 -0.37066 -0.36274 -0.35773 -0.34274 -0.33822 -0.33566 -0.32712 -0.32302 -0.31242 -0.30619 -0.30167 -0.28983 -0.27982 -0.27489 -0.27009 -0.26676 -0.26372 -0.24496 -0.24151 -0.22511 -0.19676 -0.09384 -0.05217 -0.02487 0.02069 0.03063 0.04478 0.07581 0.09066 0.09419 0.09707 0.10463 0.11271 0.11627 0.13488 0.13634 0.14209 0.14420 0.14660 0.15407 0.15795 0.16423 0.16786 0.17047 0.17490 0.18343 0.18626 0.19112 0.19626 0.20411 0.20587 0.21343 0.21622 0.22844 0.23483 0.24334 0.25195 0.25388 0.26509 0.26953 0.27694 0.28042 0.28464 0.28729 0.29792 0.30771 0.31086 0.31722 0.32015 0.32681 0.33255 0.33576 0.34617 0.35207 0.35807 0.36080 0.36951 0.37324 0.37834 0.38874 0.39842 0.40317 0.40680 0.42041 0.42182 0.43336 0.43471 0.44335 0.44922 0.46641 0.47164 0.49209 0.49584 0.50060 0.50611 0.50986 0.51779 0.52762 0.55315 0.56152 0.56990 0.59744 0.59982 0.61638 0.63524 0.65447 0.66953 0.67934 0.68823 0.70435 0.70959 0.73745 0.74898 0.78754 0.79815 0.80340 0.81529 0.84686 0.85993 0.86762 0.89856 0.91787 0.92647 0.94097 0.95187 0.98273 0.98975 1.00050 1.00795 1.01579 1.01961 1.03838 1.04405 1.05213 1.07642 1.08560 1.08879 1.11116 1.12569 1.15025 1.16262 1.17475 1.18290 1.18369 1.22349 1.23278 1.26940 1.32110 1.34383 1.37880 1.42319 1.44962 1.50873 1.60673 1.70704 1.74695 22.28229 22.43726 22.50657 22.51229 22.55673 22.56975 22.59525 22.63246 22.64741 22.66619 22.68677 22.69194 22.69775 22.75359 22.76923 41.47666 41.50362 41.55711 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 -0.434840 -0.262503 -0.425343 -0.353138 -0.402915 -0.341271 -0.512919 -0.356430 0.279167 -0.696135 -0.413026 0.450918 0.066017 -0.349993 -0.355639 -0.364416 -0.403536 0.283707 0.183810 0.203301 0.229045 0.198783 0.186218 0.182590 0.230590 0.203074 0.194242 0.195414 0.214235 0.209876 0.208987 0.257948 0.239237 0.240732 0.254613 0.224062 0.376735 0.358804 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 -0.058105 -0.262503 -0.066539 0.033972 0.024913 0.027537 -0.079255 0.033226 0.279167 -0.063037 -0.155078 0.450918 0.066017 -0.110756 -0.114907 -0.109803 -0.179473 0.283707 0.00000 -4.96787166e-01 7.46250647e-01 -3.45579722e-02 2.38536413e+02 -6.62872524e+01 1.74250374e+02 7.48943355e+00 1.74376287e+00 1.56134677e+02 -22.5193 -8.6405 0.0005 0.0006 0.0006 6.7845 7.5044 24.7140 35.4009 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 -17.9766 24.0444 35.2146 41.6186 61.4256 67.3361 85.3834 115.7061 117.2652 120.1120 180.2711 203.5575 227.0305 229.0829 277.7653 292.5418 322.5829 350.5638 369.8183 376.5884 397.7107 415.0827 439.5115 484.7809 504.5121 522.8221 553.8930 597.9502 619.9326 639.8006 709.3039 714.1003 725.6434 746.2018 764.1471 772.0576 809.0114 826.2959 837.2747 843.6252 861.8825 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