Gaussian 09 GINC-KIMIK2064 CBGUSER 000092519 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,4,8,10,9,11,3,7,5,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24593.inp" -scrdir="/scratch/" chk=000092519.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092519 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 35 3 5 6 18 4 19 20 7 21 22 8 10 9 11 23 24 12 25 13 26 14 27 15 28 16 29 17 30 16 31 17 32 33 34 1.4208 0.9724 1.5505 1.5258 1.5234 1.1015 1.5324 1.0964 1.0976 1.5227 1.0968 1.0957 1.3782 1.378 1.3793 1.3792 1.0947 1.0946 1.3948 1.0857 1.3949 1.0857 1.395 1.0827 1.3949 1.0834 1.3947 1.0862 1.3947 1.0862 1.3949 1.0861 1.395 1.0861 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 5 5 6 2 2 2 4 4 19 3 3 3 7 7 21 2 2 8 2 2 9 1 1 1 4 4 23 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 35 5 6 18 6 18 18 4 19 20 19 20 20 7 21 22 21 22 22 8 10 10 9 11 11 4 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 107.0526 113.0086 113.7821 105.349 111.2133 105.3938 107.3894 112.6994 110.9918 109.6782 106.1857 109.6526 107.4536 111.5198 110.4336 111.1625 109.11 107.9091 106.5387 118.7729 118.7688 122.4582 118.8573 118.8546 122.2881 108.869 108.5185 108.5512 110.9229 110.9093 109.0063 118.77 121.7074 119.5226 118.8563 121.7896 119.3534 118.7745 123.9879 117.2261 118.8564 123.5449 117.5784 120.0011 120.0041 119.9948 120.0007 120.0032 119.996 119.9898 120.0469 119.9626 119.9935 120.0375 119.968 120.0063 120.004 119.9897 120.0049 120.0032 119.9919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 5 5 5 6 6 6 18 18 18 3 3 6 6 18 18 3 3 5 5 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 4 23 24 4 19 20 4 19 20 4 19 20 8 10 8 10 8 10 9 11 9 11 9 11 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 -179.9962 -59.1672 59.1717 -177.094 63.9501 -54.6309 54.8284 -64.1276 177.2915 -62.5354 178.5087 59.9278 149.9854 -29.9998 -80.6108 99.404 35.4537 -144.5315 -90.025 90.0039 140.9815 -38.9896 26.1507 -153.8205 175.6886 54.1919 -63.8406 -62.5924 175.9108 57.8783 53.2111 -68.2857 173.6818 179.3486 60.0074 -61.2782 -58.3896 -177.7308 60.9835 56.9875 -62.3536 176.3607 -179.9753 0.0938 0.0093 -179.9216 179.9877 -1.2823 0.0032 178.7331 -179.9753 -0.2905 -0.0052 179.6796 179.9812 -1.7018 0.0111 178.3281 -0.015 -179.9581 179.9174 -0.0257 -0.0033 179.9547 -179.6959 0.2621 -0.0099 179.7058 -178.8256 0.8901 -0.0086 179.6212 -178.4261 1.2037 0.0085 -179.9086 179.9516 0.0346 0.0055 -179.9154 -179.9525 0.1266 0.0041 179.9212 -179.7118 0.2053 0.0005 179.9214 -179.6296 0.2913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8777 LenP2D= 28948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.82D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00293 0.00433 0.00461 0.00487 0.01307 0.01569 0.01634 0.02142 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02166 0.02196 0.02203 0.02238 0.02257 0.02266 0.02282 0.02320 0.02364 0.03606 0.03654 0.04238 0.04810 0.04871 0.05471 0.05588 0.06045 0.06418 0.08317 0.08343 0.11206 0.12053 0.12277 0.13562 0.15355 0.15968 0.15988 0.15999 0.16000 0.16000 0.16000 0.16005 0.16011 0.16034 0.16657 0.17868 0.19887 0.21305 0.21966 0.21993 0.22000 0.22008 0.22302 0.22789 0.23496 0.23673 0.24294 0.26161 0.27896 0.29324 0.30144 0.30735 0.31617 0.33713 0.33891 0.34050 0.34204 0.34273 0.34375 0.34465 0.35177 0.35256 0.35261 0.35269 0.35270 0.35272 0.35320 0.35409 0.35530 0.35782 0.42361 0.42445 0.42703 0.43290 0.43672 0.46192 0.46383 0.46474 0.46532 0.48309 0.48662 0.49042 0.50924 0.52878 RFO step: Lambda=-1.35457663D-07. 1 2 3 0.00186741 0.00000218 0.00000000 0.00000122 0.00000011 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.78568 1.87139 2.94475 2.90540 2.90819 2.09793 2.91729 2.09640 2.09617 2.89254 2.09384 2.08885 2.68412 2.67939 2.67832 2.68218 2.10243 2.10286 2.66595 2.07368 2.67235 2.07361 2.67386 2.06966 2.66799 2.07237 2.67459 2.07129 2.67053 2.07119 2.66874 2.07165 2.67442 2.07152 2.07076 2.07083 1.91025 1.98013 1.93791 1.86058 1.94246 1.86884 1.86702 1.97287 1.90909 1.89521 1.90816 1.90874 1.86675 1.95896 1.91960 1.92768 1.89193 1.89474 1.86827 2.07494 2.14702 2.06112 2.10671 2.10834 2.06782 1.86564 1.93391 1.93181 1.91849 1.92372 1.89054 2.11584 2.07940 2.08793 2.11074 2.08445 2.08799 2.11055 2.09653 2.07608 2.10821 2.08461 2.09018 2.09619 2.09208 2.09491 2.09608 2.09168 2.09542 2.10037 2.08918 2.09364 2.09879 2.09123 2.09314 2.08230 2.10015 2.10073 2.08473 2.09928 2.09917 -3.12978 -1.03962 1.05810 -2.93024 1.22248 -0.80894 1.14990 -0.98057 -3.01199 -0.87763 -3.00810 1.24367 2.82595 -0.33160 -1.25659 1.86904 0.77816 -2.37939 -1.77203 1.34189 2.28739 -0.88187 0.25153 -2.91773 -3.13501 1.04036 -1.01797 -1.00402 -3.11184 1.11301 1.03452 -1.07330 -3.13163 -3.11893 1.06419 -1.01845 -0.99523 -3.09529 1.10525 1.02842 -1.07164 3.12891 3.12827 -0.00650 0.00185 -3.13292 -3.12546 0.02360 0.00029 -3.13384 3.11079 -0.02919 -0.00376 3.13943 -3.10760 0.05497 0.00693 -3.11368 -0.00278 3.13836 3.13196 -0.01009 -0.00154 3.14123 3.13844 -0.00197 -0.00151 -3.14064 3.13270 -0.00642 -0.00482 -3.13812 3.11573 -0.01757 0.00151 3.14117 -3.13962 0.00004 0.00375 3.14057 -3.13903 -0.00221 0.00060 -3.13905 3.13972 0.00006 -0.00060 -3.13742 3.13269 -0.00413 -0.00010 0.00001 -0.00006 0.00005 -0.00008 -0.00002 -0.00004 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00008 -0.00004 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00001 -0.00018 0.00019 -0.00001 0.00003 0.00005 0.00000 0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00003 0.00002 0.00002 0.00000 0.00002 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00024 -0.00001 -0.00005 -0.00012 -0.00002 0.00014 0.00009 -0.00017 -0.00001 -0.00004 -0.00001 -0.00014 0.00001 0.00007 0.00002 0.00008 -0.00003 -0.00010 0.00008 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00003 0.00003 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00004 -0.00004 -0.00002 0.00008 -0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00023 0.00024 0.00022 -0.00004 -0.00019 -0.00012 -0.00013 -0.00027 -0.00021 -0.00023 -0.00037 -0.00031 0.00004 0.00021 0.00028 0.00045 0.00016 0.00033 0.00034 0.00031 0.00026 0.00023 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0.00210 0.00199 -0.00059 -0.00049 -0.00047 -0.00065 -0.00055 -0.00053 -0.00070 -0.00059 -0.00058 0.00259 0.00273 0.00270 0.00284 0.00247 0.00261 0.00015 0.00017 0.00005 0.00007 0.00036 0.00038 -0.00118 -0.00098 -0.00095 -0.00119 -0.00099 -0.00096 -0.00136 -0.00116 -0.00113 0.00119 0.00107 0.00118 0.00108 0.00096 0.00108 0.00120 0.00108 0.00120 0.00027 0.00044 0.00013 0.00030 -0.00030 -0.00028 -0.00016 -0.00014 0.00002 0.00011 -0.00001 0.00008 -0.00003 0.00007 -0.00001 0.00009 0.00002 0.00000 -0.00015 -0.00017 0.00004 0.00006 -0.00005 -0.00003 0.00005 0.00003 0.00003 0.00001 0.00000 -0.00004 -0.00011 -0.00014 -0.00014 -0.00016 -0.00012 -0.00014 -0.00005 -0.00019 -0.00008 -0.00022 0.00011 0.00013 0.00012 0.00015 0.00003 0.00018 0.00006 0.00021 2.78542 1.87142 2.94435 2.90569 2.90790 2.09793 2.91721 2.09645 2.09625 2.89263 2.09387 2.08884 2.68424 2.67933 2.67835 2.68224 2.10248 2.10291 2.66588 2.07371 2.67232 2.07366 2.67388 2.06969 2.66792 2.07242 2.67465 2.07128 2.67053 2.07119 2.66867 2.07165 2.67444 2.07152 2.07077 2.07084 1.91013 1.98019 1.93798 1.86076 1.94243 1.86863 1.86695 1.97301 1.90911 1.89529 1.90799 1.90872 1.86669 1.95871 1.91968 1.92761 1.89187 1.89510 1.86824 2.07470 2.14737 2.06101 2.10673 2.10844 2.06770 1.86567 1.93394 1.93184 1.91863 1.92363 1.89042 2.11592 2.07928 2.08797 2.11082 2.08440 2.08797 2.11060 2.09647 2.07609 2.10827 2.08443 2.09029 2.09616 2.09206 2.09496 2.09607 2.09164 2.09547 2.10041 2.08909 2.09369 2.09880 2.09117 2.09319 2.08227 2.10018 2.10074 2.08470 2.09930 2.09918 -3.12788 -1.03752 1.06009 -2.93083 1.22200 -0.80941 1.14925 -0.98111 -3.01251 -0.87833 -3.00869 1.24309 2.82855 -0.32887 -1.25389 1.87188 0.78063 -2.37678 -1.77188 1.34207 2.28744 -0.88180 0.25188 -2.91735 -3.13619 1.03937 -1.01893 -1.00521 -3.11283 1.11206 1.03316 -1.07446 -3.13276 -3.11774 1.06526 -1.01726 -0.99415 -3.09433 1.10633 1.02963 -1.07056 3.13010 3.12853 -0.00607 0.00198 -3.13263 -3.12575 0.02332 0.00013 -3.13398 3.11081 -0.02909 -0.00377 3.13952 -3.10763 0.05504 0.00693 -3.11359 -0.00275 3.13836 3.13181 -0.01026 -0.00151 3.14129 3.13839 -0.00200 -0.00147 -3.14061 3.13273 -0.00641 -0.00482 -3.13816 3.11562 -0.01771 0.00137 3.14100 -3.13974 -0.00011 0.00370 3.14038 -3.13910 -0.00243 0.00071 -3.13892 3.13984 0.00021 -0.00057 -3.13724 3.13275 -0.00392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.008385 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.753534e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 35 3 5 6 18 4 19 20 7 21 22 8 10 9 11 23 24 12 25 13 26 14 27 15 28 16 29 17 30 16 31 17 32 33 34 1.4741 0.9903 1.5583 1.5375 1.5389 1.1102 1.5438 1.1094 1.1092 1.5307 1.108 1.1054 1.4204 1.4179 1.4173 1.4193 1.1126 1.1128 1.4108 1.0973 1.4141 1.0973 1.4149 1.0952 1.4118 1.0967 1.4153 1.0961 1.4132 1.096 1.4122 1.0963 1.4152 1.0962 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 3 5 5 6 2 2 2 4 4 19 3 3 3 7 7 21 2 2 8 2 2 9 1 1 1 4 4 23 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 35 5 6 18 6 18 18 4 19 20 19 20 20 7 21 22 21 22 22 8 10 10 9 11 11 4 23 24 23 24 24 12 25 25 13 26 26 14 27 27 15 28 28 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 109.4494 113.4531 111.0342 106.6032 111.2947 107.0767 106.9725 113.0369 109.383 108.5877 109.3297 109.3629 106.9568 112.2404 109.9848 110.4478 108.3999 108.5606 107.0438 118.8853 123.0149 118.0937 120.7054 120.799 118.4772 106.8932 110.8051 110.6847 109.9213 110.2211 108.3201 121.2286 119.1409 119.6294 120.9363 119.4304 119.6332 120.9257 120.1222 118.9507 120.7913 119.4396 119.7582 120.1026 119.8676 120.0298 120.0965 119.8445 120.0589 120.3421 119.7012 119.9565 120.2516 119.8188 119.9279 119.3071 120.33 120.3628 119.446 120.2797 120.2738 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 5 5 5 6 6 6 18 18 18 3 3 6 6 18 18 3 3 5 5 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 4 23 24 4 19 20 4 19 20 4 19 20 8 10 8 10 8 10 9 11 9 11 9 11 7 21 22 7 21 22 7 21 22 1 23 24 1 23 24 1 23 24 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 -179.3233 -59.566 60.6248 -167.8902 70.0431 -46.3487 65.8844 -56.1823 -172.5741 -50.2847 -172.3514 71.2568 161.9152 -18.9994 -71.9974 107.088 44.5854 -136.3292 -101.5299 76.8849 131.0578 -50.5275 14.4113 -167.1739 -179.623 59.6081 -58.3256 -57.5264 -178.2953 63.771 59.2736 -61.4954 -179.4291 -178.7017 60.9737 -58.3527 -57.0226 -177.3473 63.3263 58.9243 -61.4003 179.2733 179.2365 -0.3727 0.1059 -179.5033 -179.0754 1.3521 0.0168 -179.5556 178.2354 -1.6727 -0.2156 179.8763 -178.0521 3.1497 0.3973 -178.4008 -0.159 179.8147 179.4483 -0.578 -0.0885 179.9792 179.8194 -0.1129 -0.0867 -179.9453 179.4907 -0.3679 -0.2762 -179.801 178.5182 -1.0067 0.0867 179.9757 -179.8869 0.002 0.2149 179.9413 -179.8529 -0.1265 0.0344 -179.8546 179.8926 0.0037 -0.0346 -179.761 179.4897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17059999999992 AuxInfo=1/0/N:16,17,12,14,13,15,4,8,10,9,11,3,7,5,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.960671 0.000000 3.761226 1.550472 0.000000 2.395200 2.566307 1.532395 0.000000 6.284657 1.525757 2.565388 3.928630 0.000000 5.278076 1.523420 2.574837 3.044317 2.516118 0.000000 1.420843 3.914857 2.525653 1.522748 5.087927 4.490504 0.000000 7.374547 2.500316 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6.882964 4.390000 5.137411 5.257177 5.168578 2.851423 6.414891 5.485623 2.449730 6.032162 2.451421 6.548656 1.413183 7.014090 1.415243 7.248815 0.000000 5.001716 1.110179 2.156255 2.714252 2.144472 2.144370 4.157397 2.700631 2.607142 3.363572 3.441693 4.068316 4.016522 4.538377 4.600900 4.826278 4.835271 0.000000 4.124983 2.192360 1.109369 2.178914 2.918963 2.762217 2.777085 4.304003 3.890257 2.920621 2.986788 5.328985 4.883110 4.288377 4.193016 5.328948 5.011191 3.077026 0.000000 4.120113 2.181896 1.109247 2.179252 2.723425 3.498032 2.791387 3.989672 4.459339 2.818873 4.218584 4.982808 5.735192 4.105421 5.545946 5.036304 6.196297 2.547019 1.782953 0.000000 2.609779 2.835859 2.186346 1.108014 4.190101 3.530454 2.154370 5.118361 3.648605 4.932588 4.679518 6.423874 4.840675 6.279406 5.656252 6.928235 5.729629 2.505441 3.098683 2.526754 0.000000 2.627145 2.831885 2.190286 1.105373 4.313858 2.783019 2.154510 5.355334 2.893253 4.995039 3.598157 6.687523 3.762343 6.404306 4.324633 7.141985 4.399424 3.023415 2.546968 3.100807 1.779750 0.000000 2.139125 4.257785 2.811716 2.177432 5.334915 4.637475 1.112556 6.671208 5.219335 5.373351 4.992449 7.785343 6.022411 6.706250 5.821603 7.806612 6.295238 4.716571 2.576353 3.163477 3.082500 2.501519 0.000000 2.137793 4.252876 2.795424 2.181446 5.219913 5.124783 1.112787 6.468848 5.684226 5.293109 5.824293 7.542591 6.765304 6.562495 6.879222 7.589325 7.303036 4.395907 3.111748 2.573634 2.518026 3.084893 1.803987 0.000000 7.513607 2.725157 4.218610 5.161236 2.177062 3.117779 6.582769 1.097342 3.599280 3.428979 3.884049 2.173734 4.636249 3.911510 4.860834 3.440519 5.186472 2.536448 4.785565 4.461046 5.039933 5.311198 6.977250 6.764190 0.000000 5.216166 2.767016 3.653232 3.421854 3.995040 2.177430 4.890085 4.241103 1.097310 5.277585 3.433450 5.621147 2.176792 6.442799 3.915373 6.594259 3.441086 2.350202 4.302183 4.471087 3.217675 2.941479 5.382447 5.549259 3.623193 0.000000 6.147229 2.826087 2.605957 4.118077 2.183687 3.777647 4.710483 3.433937 5.144500 1.095219 3.772964 3.914882 6.203612 2.168374 5.118378 3.436210 6.197741 3.700695 2.278899 2.395262 4.712455 4.664557 4.579632 4.603850 4.343895 5.560494 0.000000 6.430062 2.771425 3.279028 4.327769 2.810540 2.178825 5.307031 3.650072 3.432430 2.992746 1.096651 4.447666 3.917708 3.923575 2.175521 4.568218 3.442707 3.807792 2.743781 4.041704 5.074094 4.113697 5.004962 5.818190 4.097305 4.341201 3.024399 0.000000 9.624194 4.722829 6.004847 7.242749 3.455396 5.220274 8.508230 2.175258 5.943341 3.915888 5.513728 1.096078 6.815679 3.435701 6.444254 2.181116 7.045544 4.776926 6.354479 5.970199 7.215058 7.524763 8.785257 8.505362 2.499139 6.103802 5.010950 5.316556 0.000000 6.606418 4.746938 5.553589 5.237611 5.812356 3.452460 6.496974 5.952707 2.178015 6.977683 3.917278 7.183066 1.096028 8.056102 3.438232 8.153103 2.179452 4.694715 5.823545 6.557491 5.317137 4.346946 6.704568 7.390424 5.312665 2.502147 7.222474 5.013694 7.544562 0.000000 8.592793 4.773293 4.997125 6.532587 3.452753 5.626211 7.151404 3.910447 6.976032 2.177386 5.418768 3.435882 7.950657 1.096269 6.621915 2.177699 7.802671 5.479503 4.749694 4.630955 6.985074 7.072579 7.023974 6.908410 5.007763 7.410082 2.488287 4.522622 4.345244 8.978488 0.000000 7.585418 4.747518 5.305861 5.858073 5.074202 3.451322 6.800770 5.556035 3.914251 5.457816 2.175804 6.318435 3.437171 6.230931 1.096203 6.630942 2.180043 5.569520 4.776033 6.264836 6.599556 5.199146 6.386782 7.580295 5.657479 5.011555 5.507416 2.501303 6.937442 4.346286 6.795095 0.000000 10.080482 5.489454 6.309721 7.791168 3.952837 6.194669 8.748566 3.443145 7.306036 3.446968 6.136593 2.184104 8.216966 2.181664 7.194688 1.095799 8.173063 5.898561 6.352315 6.047565 8.000181 8.231987 8.816363 8.576710 4.346651 7.640460 4.340088 5.493819 2.517224 9.129900 2.513551 7.436776 0.000000 7.673870 5.485811 6.193640 6.231749 6.230748 3.947260 7.312593 6.483596 3.444281 7.057540 3.445039 7.479537 2.181660 7.983417 2.183453 8.179732 1.095838 5.909687 6.013339 7.264749 6.707520 5.305883 7.136835 8.250894 6.149707 4.347271 7.211952 4.347946 7.909022 2.514720 8.742313 2.514603 9.057045 0.000000 0.990297 5.861408 4.560053 3.287642 7.128199 6.251874 2.031224 8.323765 6.386099 7.391839 6.908293 9.541170 7.136221 8.741204 7.603477 9.733080 7.712325 5.914233 4.749403 4.754163 3.528889 3.537188 2.409451 2.414234 8.420522 6.201567 6.707360 7.148323 10.458248 7.512039 9.128746 8.293181 10.765747 8.465504 0.000000 0.5110520 0.3168515 0.2222325 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= 201 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8727 LenP2D= 28693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.75D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.436123254087 -694.544159865977 -0.108036611891 -694.740030408444 -0.195870542467 -694.746165488663 -0.006135080219 -694.750721478358 -0.004555989695 -694.751190497803 -0.000469019445 -694.751223034529 -0.000032536726 -694.751225661841 -0.000002627312 -694.751382057748 -0.000156395907 -694.751382284267 -0.000000226519 -694.751382301787 -0.000000017520 -694.751382457549 -0.000000155763 -694.751382459715 -0.000000002166 -694.751382460022 -0.000000000307 -694.751382460068 -0.000000000046 -694.751382460040 0.000000000028 -694.751382460 16 6.922576798351e+02 -3.878217927622e+03 1.360113233933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41472897e-01 -5.66948723e-01 -3.59881024e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026140739 0.013660868 0.012847096 -0.003606549 -0.008086274 0.007427527 0.008027498 0.008892115 -0.001521751 0.001932457 -0.005132047 -0.000930977 0.050655299 -0.004809605 0.003721450 -0.017417874 -0.042342147 0.008236852 -0.015668412 0.001999537 0.000081779 -0.017027221 0.006950790 0.012463224 0.014444617 0.012771134 0.011101893 -0.018446460 -0.007405056 -0.020114442 -0.001617600 0.016118578 -0.021639947 -0.008015320 0.006040189 0.010036682 0.009923426 0.005757310 0.008170892 -0.006636929 -0.004399312 -0.009961778 -0.002429759 0.006368591 -0.009968249 -0.013938574 -0.001213427 -0.003448419 0.004943397 0.013015054 -0.003128372 0.003610468 0.000294423 0.005866479 -0.004025647 0.000591840 -0.007408604 -0.004540819 -0.004769673 0.002338115 0.001702410 -0.001283440 0.007156443 0.001336321 0.005443773 -0.002499128 -0.009111833 0.000250689 -0.011894277 -0.011442199 -0.008903356 0.002951424 0.004966129 0.002383885 0.004845713 0.000341929 -0.004925516 0.004818278 0.008379404 -0.002428821 -0.001168508 -0.006654383 -0.006554219 0.000470306 -0.004784402 0.002341725 0.004429063 0.004888576 0.003138970 0.003672157 -0.002946788 -0.002917835 -0.005753489 -0.002258757 0.003777740 -0.005452057 -0.006826348 -0.000385416 -0.000976430 0.002432086 0.006326292 -0.001276673 0.013671118 -0.010567358 -0.003492275 0.050655299 0.010498142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.770293019263 -694.770334016941 -0.000040997678 -694.770537192161 -0.000203175220 -694.770535393350 0.000001798811 -694.770538057017 -0.000002663667 -694.770538022410 0.000000034607 -694.770538077397 -0.000000054988 -694.770538078547 -0.000000001150 -694.770538078722 -0.000000000176 -694.770538078742 -0.000000000020 -694.770538079 10 6.910330687086e+02 -3.835795416479e+03 1.339621920651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753136 -9.939758 -9.912764 -9.912633 -9.911000 -9.904060 -9.903496 -9.902794 -9.902517 -9.902312 -9.901572 -9.901356 -9.900232 -9.900016 -9.898726 -9.897060 -9.886415 -0.917569 -0.783552 -0.768372 -0.731633 -0.692109 -0.671573 -0.669484 -0.666841 -0.630544 -0.577980 -0.548125 -0.538690 -0.534514 -0.522274 -0.502972 -0.462006 -0.452369 -0.447029 -0.426438 -0.411522 -0.403509 -0.399907 -0.391289 -0.378882 -0.376110 -0.369294 -0.367504 -0.351554 -0.337740 -0.324080 -0.320203 -0.314115 -0.307322 -0.301056 -0.295880 -0.289718 -0.283453 -0.278448 -0.269570 -0.223856 -0.222935 -0.220763 -0.212332 -0.208066 -0.039407 -0.036460 -0.034414 -0.025590 0.040355 0.084414 0.089334 0.091854 0.098709 0.099629 0.105119 0.119405 0.123524 0.131881 0.136005 0.138907 0.141241 0.141794 0.152116 0.156871 0.161234 0.167228 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13238 0.85948 0.94622 0.91790 0.99326 1.21079 1.22600 0.26105 0.43018 0.47303 1.17428 0.81392 0.71692 0.69157 0.86265 0.86101 0.91392 0.03330 0.06501 0.22179 1.17430 0.81417 0.72069 0.65706 0.87023 0.88640 0.89821 0.09820 0.15121 0.15595 1.17426 0.81418 0.72356 0.61902 0.86596 0.90469 0.90109 0.07708 0.13471 0.15640 1.17442 0.81388 0.75283 0.43736 0.89710 0.80819 0.86529 -0.13848 0.05531 -0.12384 1.17443 0.81391 0.75560 0.40421 0.81196 0.87115 0.88734 0.08246 -0.08921 -0.21665 1.17444 0.81421 0.74236 0.62075 0.72935 0.93382 0.90758 0.04623 0.19418 0.18399 1.17439 0.81402 0.75155 0.55748 0.92050 0.81346 0.87908 0.05620 0.21364 0.22303 1.17439 0.81404 0.75182 0.55380 0.81759 0.89253 0.90292 0.19693 0.12186 0.22400 1.17437 0.81401 0.74907 0.56585 0.92462 0.81929 0.87397 0.05276 0.23722 0.20635 1.17438 0.81400 0.75111 0.55698 0.82921 0.89081 0.89488 0.21367 0.09685 0.16646 1.17442 0.81413 0.75507 0.52609 0.92311 0.80765 0.87259 0.04228 0.19687 0.11912 1.17442 0.81414 0.75517 0.52384 0.81886 0.88799 0.89642 0.21693 0.06955 0.07053 1.17441 0.81411 0.75336 0.53339 0.91701 0.80926 0.87751 0.01252 0.20162 0.15560 1.17442 0.81412 0.75507 0.52778 0.81147 0.88805 0.90386 0.15097 0.05659 0.14783 1.17442 0.81416 0.75450 0.53726 0.93593 0.80507 0.86248 0.14033 0.16343 0.05744 1.17442 0.81417 0.75451 0.53695 0.81541 0.90297 0.88458 0.17482 0.16127 0.02788 0.51368 0.27428 0.51415 0.28920 0.51314 0.28378 0.51142 0.28506 0.51160 0.24543 0.51558 0.29615 0.51579 0.29889 0.51612 0.24913 0.51656 0.25030 0.51895 0.23757 0.51600 0.23974 0.51628 0.26016 0.51629 0.25909 0.51658 0.26122 0.51631 0.26136 0.51607 0.25688 0.51605 0.25713 0.49094 0.16773 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450275 -0.354359 -0.426431 -0.370957 0.457938 0.504785 -0.346908 -0.403338 -0.449887 -0.417510 -0.388330 -0.231324 -0.227855 -0.248791 -0.230162 -0.245016 -0.246980 0.212039 0.196645 0.203084 0.203524 0.242976 0.188269 0.185314 0.234754 0.233141 0.243481 0.244262 0.223559 0.224615 0.222203 0.222326 0.227055 0.226826 0.341327 0.00000 -1.71291434e-01 -4.34269277e-01 -5.05724000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4354 -1.1038 -1.2854 1.7494 -101.4412 -92.4183 -95.2585 -2.2564 -3.5966 6.7197 -5.0685 3.9543 1.1142 -2.2564 -3.5966 6.7197 -63.1237 2.2369 -0.0317 50.6629 -11.9880 -24.0005 -5.3580 11.2054 -26.7549 13.1533 -3601.9301 -2126.6919 -537.1272 -114.8891 -102.8565 -77.1469 -8.9119 30.8387 -23.0064 -851.5745 -710.6256 -456.3865 152.6798 -39.6207 11.0589 0 -694.7705381 8.861E-9 3.459E-5 -3.7683068,2.9399511,0.8283556,-1.6775725,-2.6740088,4.9959296 C01 [X(C16H18O1)] -0.1712914 -0.4342693 -0.505724 @ -0.000105663 -0.000021593 0.000011857 0.000094347 0.000031735 -0.000001079 0.000006552 0.000054946 0.000064392 -0.000009356 0.000026939 -0.000006786 0.000041563 -0.000069000 -0.000069022 -0.000070251 -0.000146594 -0.000010329 0.000087598 -0.000002547 0.000026062 -0.000096753 0.000014600 0.000011120 0.000032507 0.000069809 -0.000008631 -0.000074472 0.000022034 0.000016443 0.000056117 0.000097347 -0.000024357 0.000035603 0.000016050 0.000012434 -0.000006549 -0.000028190 0.000011271 -0.000009280 0.000021548 0.000032770 -0.000001265 -0.000023505 0.000027856 0.000009681 -0.000013963 -0.000035846 0.000005529 -0.000001177 -0.000006963 -0.000011300 0.000014186 -0.000015617 0.000014714 0.000011830 -0.000005568 -0.000006225 -0.000022141 -0.000016151 0.000009144 0.000003602 0.000003616 -0.000025198 0.000003413 0.000005445 0.000007691 -0.000025885 -0.000011083 -0.000014648 -0.000003112 0.000006865 0.000018005 0.000007243 -0.000003805 -0.000003930 -0.000010758 0.000011403 0.000010736 -0.000000461 0.000001049 -0.000019766 -0.000018381 0.000012929 0.000006608 0.000001235 -0.000005003 0.000001013 -0.000009806 0.000003390 0.000009484 0.000005980 -0.000006141 0.000004363 -0.000013069 -0.000000078 0.000003036 -0.000001232 -0.000003473 -0.000001844 -0.000003201 0.000005030 0.000002212 0.000012117 -0.000033999 208.17059999999992 AuxInfo=1/0/N:16,17,12,14,13,15,4,8,10,9,11,3,7,5,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000092519 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17059999999992 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,4,8,10,9,11,3,7,5,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25292.inp" -scrdir="/scratch/" chk=000092519-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 000092519 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000289 0.000071 0.091191 0.020035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.050333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.3698650461 206 480 206 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,12,14,13,15,4,8,10,9,11,3,7,5,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.000737 0.000000 3.811800 1.558294 0.000000 2.413984 2.587326 1.543765 0.000000 6.336968 1.537471 2.588276 3.952572 0.000000 5.359260 1.538946 2.553063 3.127934 2.539829 0.000000 1.474118 3.949158 2.552430 1.530666 5.132673 4.514074 0.000000 7.478374 2.547756 3.880411 5.082610 1.420372 3.200413 6.380800 0.000000 5.434802 2.569943 3.503210 3.513929 3.713262 1.417304 4.948460 4.061486 0.000000 6.734084 2.598017 2.971398 4.507868 1.417874 3.563987 5.364021 2.434047 4.894331 0.000000 6.111145 2.572887 3.282949 4.027817 3.048475 1.419348 5.173918 3.734396 2.437547 3.656125 0.000000 8.739056 3.859167 5.037777 6.357916 2.466874 4.486117 7.559251 1.410762 5.394835 2.819837 4.750489 0.000000 6.230113 3.875074 4.707698 4.607568 4.885745 2.463595 5.901044 5.134898 1.414148 5.978524 2.821270 6.357892 0.000000 8.112851 3.893770 4.376319 5.910015 2.464657 4.753638 6.723775 2.814200 6.049438 1.414947 4.688664 2.440154 7.059294 0.000000 6.824853 3.874055 4.541811 5.007052 4.398700 2.461599 6.087137 4.879064 2.818073 5.011082 1.411838 5.819882 2.442623 5.930778 0.000000 9.025128 4.393728 5.244452 6.713964 2.857039 5.137088 7.713426 2.448736 6.266378 2.452622 5.163102 1.415333 7.230454 1.412236 6.295804 0.000000 6.882964 4.390000 5.137411 5.257177 5.168578 2.851423 6.414890 5.485622 2.449729 6.032162 2.451421 6.548656 1.413183 7.014090 1.415243 7.248815 0.000000 5.001717 1.110180 2.156255 2.714253 2.144472 2.144370 4.157398 2.700630 2.607142 3.363572 3.441694 4.068315 4.016522 4.538377 4.600901 4.826278 4.835271 0.000000 4.124983 2.192360 1.109369 2.178914 2.918963 2.762216 2.777084 4.304003 3.890257 2.920621 2.986788 5.328986 4.883110 4.288377 4.193016 5.328948 5.011191 3.077026 0.000000 4.120114 2.181896 1.109247 2.179252 2.723425 3.498031 2.791387 3.989672 4.459340 2.818873 4.218584 4.982808 5.735193 4.105421 5.545946 5.036304 6.196297 2.547020 1.782952 0.000000 2.609779 2.835860 2.186346 1.108014 4.190102 3.530454 2.154369 5.118361 3.648606 4.932588 4.679519 6.423875 4.840676 6.279407 5.656253 6.928235 5.729629 2.505442 3.098683 2.526755 0.000000 2.627145 2.831886 2.190287 1.105373 4.313858 2.783020 2.154510 5.355334 2.893253 4.995039 3.598158 6.687523 3.762344 6.404306 4.324634 7.141986 4.399424 3.023416 2.546968 3.100807 1.779750 0.000000 2.139125 4.257785 2.811716 2.177431 5.334915 4.637474 1.112555 6.671208 5.219335 5.373351 4.992449 7.785343 6.022411 6.706251 5.821603 7.806612 6.295238 4.716571 2.576353 3.163477 3.082500 2.501519 0.000000 2.137794 4.252877 2.795424 2.181446 5.219913 5.124783 1.112788 6.468848 5.684226 5.293109 5.824294 7.542591 6.765305 6.562495 6.879223 7.589324 7.303036 4.395907 3.111748 2.573634 2.518026 3.084893 1.803988 0.000000 7.513608 2.725157 4.218610 5.161237 2.177062 3.117779 6.582769 1.097341 3.599280 3.428979 3.884049 2.173734 4.636250 3.911511 4.860835 3.440519 5.186472 2.536447 4.785565 4.461046 5.039933 5.311199 6.977249 6.764190 0.000000 5.216166 2.767016 3.653232 3.421854 3.995039 2.177430 4.890085 4.241103 1.097310 5.277584 3.433451 5.621147 2.176792 6.442799 3.915373 6.594258 3.441085 2.350202 4.302183 4.471088 3.217675 2.941479 5.382447 5.549259 3.623193 0.000000 6.147229 2.826087 2.605958 4.118077 2.183688 3.777647 4.710483 3.433938 5.144501 1.095219 3.772965 3.914882 6.203613 2.168374 5.118379 3.436210 6.197742 3.700696 2.278900 2.395262 4.712455 4.664558 4.579632 4.603850 4.343895 5.560494 0.000000 6.430062 2.771424 3.279028 4.327770 2.810540 2.178825 5.307031 3.650071 3.432430 2.992746 1.096651 4.447665 3.917709 3.923575 2.175521 4.568218 3.442708 3.807792 2.743781 4.041704 5.074095 4.113698 5.004962 5.818191 4.097305 4.341201 3.024399 0.000000 9.624194 4.722828 6.004847 7.242750 3.455395 5.220274 8.508230 2.175258 5.943342 3.915888 5.513728 1.096078 6.815679 3.435701 6.444254 2.181116 7.045543 4.776926 6.354479 5.970199 7.215059 7.524763 8.785257 8.505362 2.499139 6.103801 5.010950 5.316555 0.000000 6.606417 4.746938 5.553588 5.237611 5.812356 3.452460 6.496973 5.952707 2.178014 6.977682 3.917278 7.183066 1.096028 8.056102 3.438232 8.153103 2.179452 4.694714 5.823545 6.557491 5.317137 4.346946 6.704567 7.390424 5.312665 2.502147 7.222474 5.013694 7.544561 0.000000 8.592794 4.773293 4.997125 6.532587 3.452753 5.626211 7.151404 3.910447 6.976032 2.177387 5.418768 3.435881 7.950657 1.096269 6.621915 2.177699 7.802671 5.479503 4.749694 4.630955 6.985074 7.072580 7.023974 6.908411 5.007763 7.410082 2.488287 4.522622 4.345244 8.978488 0.000000 7.585418 4.747518 5.305861 5.858073 5.074202 3.451322 6.800770 5.556035 3.914251 5.457815 2.175803 6.318435 3.437172 6.230931 1.096203 6.630942 2.180043 5.569520 4.776033 6.264836 6.599556 5.199147 6.386781 7.580296 5.657479 5.011555 5.507416 2.501303 6.937441 4.346286 6.795095 0.000000 10.080482 5.489454 6.309721 7.791168 3.952837 6.194669 8.748565 3.443145 7.306036 3.446968 6.136592 2.184104 8.216966 2.181663 7.194688 1.095799 8.173063 5.898560 6.352315 6.047564 8.000181 8.231987 8.816362 8.576710 4.346651 7.640460 4.340087 5.493818 2.517224 9.129899 2.513551 7.436776 0.000000 7.673869 5.485810 6.193640 6.231749 6.230748 3.947260 7.312592 6.483595 3.444280 7.057539 3.445038 7.479537 2.181660 7.983416 2.183453 8.179731 1.095838 5.909687 6.013339 7.264749 6.707520 5.305883 7.136835 8.250894 6.149707 4.347270 7.211952 4.347945 7.909021 2.514720 8.742312 2.514603 9.057045 0.000000 0.990297 5.861408 4.560054 3.287642 7.128199 6.251874 2.031224 8.323765 6.386099 7.391839 6.908294 9.541170 7.136222 8.741204 7.603477 9.733080 7.712325 5.914234 4.749403 4.754163 3.528889 3.537188 2.409451 2.414234 8.420522 6.201567 6.707360 7.148324 10.458249 7.512038 9.128747 8.293182 10.765746 8.465504 0.000000 C16H18O 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 0 208.17059999999992 AuxInfo=1/0/N:16,17,12,14,13,15,4,8,10,9,11,3,7,5,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3/rA:35OCCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s1s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s2;s3;s3;s4;s4;s7;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5110519 0.3168515 0.2222325 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= 9591 NPrTT= 48616 LenC2= 8727 LenP2D= 28693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.75D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -694.485095471151 -694.579285706712 -0.094190235561 -694.758042793614 -0.178757086902 -694.765334569585 -0.007291775971 -694.770439978861 -0.005105409276 -694.770616831507 -0.000176852647 -694.770645616781 -0.000028785274 -694.770650112410 -0.000004495629 -694.770532125468 0.000117986942 -694.770532196498 -0.000000071030 -694.770532341976 -0.000000145478 -694.770532439973 -0.000000097997 -694.770532443619 -0.000000003646 -694.770532443991 -0.000000000372 -694.770532444091 -0.000000000100 -694.770532444087 0.000000000004 -694.770532444 16 6.910330069722e+02 -3.835795102347e+03 1.339621697885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748212. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 2.68D+02 7.24D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 5.50D+01 1.38D+00. 105 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 1.95D-01 4.46D-02. 105 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 3.34D-05 5.19D-04. 60 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 1.34D-08 1.63D-05. 3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 1.56D-12 8.71D-08. 3 vectors produced by pass 6 Test12= 8.85D-15 1.00D-09 XBig12= 6.99D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 486 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.115 -18.978 168.929 10.934 -12.169 143.966 305.276 -40.809 289.528 37.050 -37.020 303.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2345.800S 2017-06-19T23:26:42.000+02:00 -18.75313 -9.93976 -9.91277 -9.91264 -9.91100 -9.90407 -9.90350 -9.90280 -9.90252 -9.90231 -9.90158 -9.90136 -9.90024 -9.90002 -9.89873 -9.89706 -9.88641 -0.91757 -0.78355 -0.76837 -0.73163 -0.69211 -0.67157 -0.66949 -0.66684 -0.63054 -0.57798 -0.54813 -0.53869 -0.53452 -0.52228 -0.50297 -0.46201 -0.45237 -0.44703 -0.42644 -0.41152 -0.40351 -0.39991 -0.39129 -0.37888 -0.37611 -0.36930 -0.36750 -0.35155 -0.33774 -0.32408 -0.32020 -0.31412 -0.30732 -0.30106 -0.29588 -0.28972 -0.28346 -0.27845 -0.26957 -0.22386 -0.22294 -0.22076 -0.21233 -0.20806 -0.03941 -0.03646 -0.03441 -0.02559 0.04035 0.08441 0.08933 0.09185 0.09871 0.09960 0.10511 0.11941 0.12353 0.13188 0.13600 0.13891 0.14124 0.14180 0.15212 0.15687 0.16123 0.16723 0.17294 0.18692 0.19761 0.19827 0.20790 0.20944 0.21839 0.22335 0.22978 0.23645 0.24176 0.24873 0.25315 0.26845 0.27783 0.28060 0.28978 0.29244 0.29981 0.30408 0.31489 0.32347 0.32787 0.34412 0.34669 0.35152 0.35555 0.35974 0.36450 0.36862 0.37365 0.37636 0.38725 0.38786 0.39994 0.40545 0.41118 0.41864 0.42338 0.42832 0.43085 0.43639 0.44145 0.45537 0.46170 0.47291 0.48127 0.49285 0.50813 0.51460 0.52927 0.54089 0.56179 0.57533 0.58014 0.60272 0.61069 0.62234 0.62983 0.63426 0.65306 0.65966 0.66299 0.67538 0.69884 0.71712 0.73655 0.75181 0.77593 0.77774 0.84038 0.86129 0.87916 0.90769 0.91698 0.91861 0.92443 0.93696 0.96009 0.96359 0.98365 0.99886 1.02574 1.03483 1.04794 1.05337 1.06589 1.07738 1.09606 1.10936 1.13472 1.14498 1.16058 1.19056 1.19549 1.20249 1.24639 1.26994 1.30292 1.34389 1.35773 1.41966 1.46985 1.50002 1.55172 1.66261 22.30089 22.38698 22.51807 22.54931 22.55998 22.56310 22.57373 22.61497 22.65067 22.65835 22.68648 22.68956 22.69831 22.73568 22.77949 22.79408 41.48905 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.450298 -0.354033 -0.426499 -0.370808 0.457778 0.504458 -0.346964 -0.403298 -0.449871 -0.417430 -0.388216 -0.231307 -0.227873 -0.248784 -0.230131 -0.244990 -0.246945 0.211993 0.196651 0.203077 0.203484 0.242909 0.188288 0.185320 0.234726 0.233113 0.243465 0.244302 0.223550 0.224628 0.222202 0.222315 0.227045 0.226815 0.341328 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C C C C C C C C C C C -0.108970 -0.142040 -0.026771 0.075585 0.457778 0.504458 0.026644 -0.168572 -0.216758 -0.173965 -0.143914 -0.007757 -0.003245 -0.026581 -0.007816 -0.017945 -0.020130 0.00000 1.20717888e-01 -4.65246200e-01 4.92625924e-01 1.90115002e+02 -1.89779584e+01 1.68929356e+02 1.09339873e+01 -1.21690946e+01 1.43965670e+02 -8.0422 -6.7405 -0.0005 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