Gaussian 09 GINC-KIMIK2027 CBGUSER 000221623 EM64L-G09RevD.01 4-Dec-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 140.0951 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28764.inp" -scrdir="/scratch/" chk=000221623.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 000221623 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 3 8 3 9 4 5 6 12 13 7 14 15 7 16 17 18 19 9 10 20 11 21 22 23 24 25 26 27 1.4427 1.4479 1.4426 1.4479 1.5345 1.5345 1.5355 1.1038 1.1051 1.5355 1.1038 1.1051 1.5436 1.1019 1.1047 1.1019 1.1047 1.5521 1.5197 1.1097 1.5197 1.1097 1.0942 1.0978 1.099 1.0977 1.099 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 1 1 1 9 9 10 2 2 2 8 8 11 8 8 8 22 22 23 9 9 9 25 25 26 1 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 2 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 10 20 10 20 20 8 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 110.9974 110.9913 105.9422 111.4402 109.2008 109.1966 111.4537 109.5756 105.9615 110.6108 109.5288 112.0556 111.8094 106.9045 105.9603 110.6097 109.5326 112.0527 111.8092 106.9062 107.1011 111.4056 110.3137 111.1866 110.3103 106.563 107.102 111.4056 110.3141 111.1855 110.3105 106.5628 103.9432 109.095 103.711 113.3696 113.812 112.0056 103.9361 109.1072 103.7029 113.3701 113.8146 112.005 112.0214 111.6716 110.3476 108.2218 107.9417 106.4024 111.6747 110.3485 112.02 106.4034 108.22 107.94 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 20 20 20 2 2 2 8 8 8 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 8 8 8 3 3 3 9 9 9 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 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 4 5 9 10 20 1 4 5 8 11 21 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 2 11 21 2 11 21 2 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 6.9895 -111.6675 127.1395 -17.0513 104.177 -136.311 7.1672 127.2989 -111.5021 -17.1613 104.0697 -136.4176 -127.5469 110.7955 -6.7865 115.7613 -5.8963 -123.4783 -6.5727 -128.2303 114.1878 115.7479 -5.9048 -123.4905 -127.5499 110.7975 -6.7882 -6.572 -128.2247 114.1896 17.1533 138.9391 -102.9219 137.8788 -100.3353 17.8036 -102.1178 19.668 137.8069 17.1529 138.938 -102.9231 137.8746 -100.3403 17.7985 -102.1219 19.6631 137.802 -21.5592 -143.4823 98.5192 -143.4824 94.5946 -23.404 98.5182 -23.4049 -141.4034 20.2636 -98.0719 132.3686 -98.0614 143.6031 14.0436 132.3811 14.0456 -115.5138 173.3666 -65.0537 53.0749 -71.3328 50.2469 168.3754 59.1341 -179.2863 -61.1577 -65.0494 53.0828 173.3721 50.2504 168.3827 -71.3281 -179.2791 -61.1468 59.1424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4699 LenP2D= 16502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.62D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00197 0.00414 0.00496 0.00507 0.00643 0.02001 0.02223 0.03753 0.03935 0.04098 0.04802 0.04907 0.05026 0.05119 0.05139 0.05346 0.05655 0.05661 0.05681 0.05707 0.05722 0.06090 0.06292 0.06566 0.06768 0.07014 0.07139 0.07301 0.07921 0.08141 0.08905 0.09305 0.11022 0.11068 0.12738 0.13346 0.15832 0.15931 0.16000 0.16001 0.16042 0.16278 0.16315 0.17412 0.20714 0.21958 0.24533 0.26749 0.26853 0.28710 0.28748 0.29812 0.30388 0.31350 0.32534 0.32617 0.32801 0.33084 0.33165 0.33170 0.33270 0.33391 0.33463 0.33472 0.33791 0.33837 0.33927 0.34091 0.34329 0.34372 0.34981 0.35183 0.37509 0.38036 RFO step: Lambda=-7.16925092D-09. 1 2 3 0.00196849 0.00000258 0.00000000 0.00000241 0.00000148 0.00000148 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.80492 2.81038 2.80782 2.80967 2.93654 2.94401 2.92563 2.08320 2.08904 2.93001 2.08338 2.08761 2.93480 2.08686 2.09195 2.08676 2.09219 2.93192 2.90132 2.08765 2.90160 2.08754 2.09130 2.08741 2.08555 2.08730 2.08562 2.09122 1.89272 1.88999 1.84087 1.96743 1.92393 1.91693 1.96317 1.85389 1.83950 1.93559 1.87532 1.99109 1.92192 1.89688 1.84751 1.93062 1.87718 1.98448 1.92565 1.89548 1.79788 1.96818 1.92428 1.97204 1.91879 1.88218 1.80491 1.96688 1.92483 1.97234 1.91379 1.88068 1.78780 1.95012 1.83696 1.98870 1.95095 1.93835 1.78682 1.95093 1.83669 1.98915 1.95103 1.93818 1.93076 1.93131 1.92423 1.89212 1.88973 1.89461 1.93180 1.92401 1.93077 1.89466 1.89193 1.88958 0.19659 -1.89504 2.31997 -0.51110 1.62454 -2.55310 0.21973 2.34437 -1.87804 -0.52537 1.61063 -2.56694 -2.38755 1.73265 -0.33819 1.84848 -0.31451 -2.38535 -0.27886 -2.44185 1.77050 1.97709 -0.18005 -2.24751 -2.25701 1.86904 -0.19842 -0.15941 -2.31655 1.89917 0.60816 2.73958 -1.43874 2.73564 -1.41612 0.68874 -1.40942 0.72200 2.82686 0.53390 2.66950 -1.51123 2.65675 -1.49083 0.61162 -1.49205 0.64355 2.74600 -0.70375 -2.83570 1.34913 -2.83257 1.31866 -0.77970 1.34704 -0.78492 -2.88328 0.62191 -1.48790 2.57973 -1.48732 2.68605 0.47049 2.58051 0.47070 -1.74486 3.02043 -1.16546 0.93071 -1.24678 0.85052 2.94669 0.97511 3.07241 -1.11462 -1.16616 0.93024 3.01963 0.84942 2.94581 -1.24797 3.07163 -1.11516 0.97424 0.00001 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00005 -0.00019 0.00005 0.00019 -0.00010 0.00011 0.00000 -0.00004 -0.00015 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00019 -0.00022 0.00012 0.00021 0.00005 0.00029 -0.00024 0.00004 -0.00020 0.00017 -0.00004 -0.00017 0.00008 -0.00003 0.00012 -0.00006 0.00005 0.00024 -0.00005 0.00002 -0.00004 -0.00011 -0.00005 -0.00012 0.00004 -0.00003 -0.00002 0.00009 0.00003 0.00003 -0.00006 0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00004 -0.00007 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00049 -0.00018 -0.00010 -0.00014 0.00348 0.00370 0.00384 0.00351 0.00373 0.00387 0.00315 0.00337 0.00351 -0.00332 -0.00335 -0.00343 -0.00333 -0.00336 -0.00344 -0.00304 -0.00306 -0.00315 -0.00207 -0.00201 -0.00214 -0.00230 -0.00223 -0.00236 -0.00237 -0.00231 -0.00244 0.00177 0.00167 0.00168 0.00177 0.00168 0.00168 0.00186 0.00177 0.00177 0.00016 0.00021 0.00012 0.00009 0.00015 0.00005 0.00025 0.00031 0.00021 -0.00008 -0.00016 -0.00017 -0.00003 -0.00011 -0.00012 -0.00006 -0.00013 -0.00015 -0.00009 -0.00007 -0.00006 -0.00010 -0.00008 -0.00008 -0.00008 -0.00006 -0.00005 -0.00001 0.00002 -0.00001 0.00004 0.00007 0.00005 0.00006 0.00009 0.00006 2.80508 2.81047 2.80759 2.80978 2.93673 2.94394 2.92571 2.08321 2.08899 2.92982 2.08338 2.08766 2.93482 2.08686 2.09195 2.08676 2.09219 2.93188 2.90129 2.08766 2.90156 2.08754 2.09130 2.08741 2.08555 2.08729 2.08562 2.09123 1.89272 1.89001 1.84088 1.96726 1.92369 1.91702 1.96338 1.85399 1.83976 1.93536 1.87538 1.99088 1.92209 1.89684 1.84735 1.93067 1.87719 1.98456 1.92562 1.89552 1.79816 1.96812 1.92427 1.97198 1.91872 1.88213 1.80481 1.96691 1.92479 1.97230 1.91394 1.88070 1.78782 1.95007 1.83697 1.98869 1.95097 1.93837 1.78682 1.95097 1.83662 1.98921 1.95102 1.93816 1.93077 1.93132 1.92422 1.89213 1.88971 1.89462 1.93184 1.92401 1.93075 1.89466 1.89192 1.88957 0.19620 -1.89544 2.31971 -0.51082 1.62479 -2.55284 0.22006 2.34455 -1.87755 -0.52555 1.61053 -2.56707 -2.38407 1.73635 -0.33435 1.85199 -0.31078 -2.38147 -0.27571 -2.43848 1.77401 1.97377 -0.18340 -2.25094 -2.26034 1.86568 -0.20186 -0.16245 -2.31961 1.89603 0.60609 2.73757 -1.44088 2.73334 -1.41836 0.68638 -1.41180 0.71969 2.82443 0.53567 2.67118 -1.50955 2.65853 -1.48915 0.61330 -1.49019 0.64532 2.74777 -0.70359 -2.83549 1.34924 -2.83248 1.31881 -0.77964 1.34729 -0.78461 -2.88306 0.62183 -1.48806 2.57956 -1.48735 2.68594 0.47037 2.58045 0.47056 -1.74501 3.02035 -1.16552 0.93065 -1.24688 0.85044 2.94661 0.97503 3.07235 -1.11467 -1.16617 0.93025 3.01962 0.84946 2.94589 -1.24793 3.07169 -1.11507 0.97430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.008719 0.001968 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.877745e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 3 8 3 9 4 5 6 12 13 7 14 15 7 16 17 18 19 9 10 20 11 21 22 23 24 25 26 27 1.4843 1.4872 1.4858 1.4868 1.5539 1.5579 1.5482 1.1024 1.1055 1.5505 1.1025 1.1047 1.553 1.1043 1.107 1.1043 1.1071 1.5515 1.5353 1.1047 1.5355 1.1047 1.1067 1.1046 1.1036 1.1046 1.1037 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 1 1 1 2 2 4 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 7 7 16 5 5 5 6 6 18 1 1 1 9 9 10 2 2 2 8 8 11 8 8 8 22 22 23 9 9 9 25 25 26 1 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 9 2 4 5 4 5 5 6 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 6 18 19 18 19 19 9 10 20 10 20 20 8 11 21 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 108.4451 108.2882 105.4741 112.7253 110.2328 109.8318 112.4812 106.2202 105.3953 110.901 107.4478 114.0812 110.1178 108.6833 105.8547 110.6163 107.5545 113.7023 110.3314 108.6032 103.011 112.7685 110.2533 112.9898 109.9383 107.8411 103.4134 112.6941 110.2848 113.0068 109.6523 107.755 102.4335 111.7336 105.25 113.9441 111.7813 111.0594 102.3773 111.78 105.2348 113.9701 111.7856 111.0494 110.6241 110.6557 110.2504 108.4105 108.2737 108.5533 110.6839 110.2376 110.6248 108.5561 108.3997 108.2649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 9 9 9 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 10 10 10 20 20 20 1 1 1 9 9 9 20 20 20 2 2 2 8 8 8 21 21 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 8 8 8 3 3 3 9 9 9 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 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 4 5 9 10 20 1 4 5 8 11 21 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 7 16 17 7 16 17 7 16 17 6 18 19 6 18 19 6 18 19 5 18 19 5 18 19 5 18 19 2 11 21 2 11 21 2 11 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 11.2635 -108.5777 132.9244 -29.2841 93.0791 -146.2817 12.5898 134.3225 -107.6035 -30.1015 92.2821 -147.0746 -136.7965 99.2734 -19.3769 105.9102 -18.02 -136.6702 -15.9775 -139.9076 101.4421 113.2787 -10.3162 -128.773 -129.3172 107.088 -11.3689 -9.1337 -132.7285 108.8146 34.845 156.9666 -82.4338 156.7406 -81.1378 39.4617 -80.7538 41.3678 161.9673 30.5905 152.9514 -86.5871 152.2207 -85.4184 35.0432 -85.4882 36.8727 157.3342 -40.3218 -162.4739 77.2992 -162.2942 75.5537 -44.6733 77.1794 -44.9727 -165.1996 35.633 -85.2505 147.8075 -85.2172 153.8993 26.9574 147.8526 26.9691 -99.9729 173.0579 -66.7757 53.3256 -71.435 48.7314 168.8327 55.8696 176.036 -63.8628 -66.816 53.2986 173.0122 48.6681 168.7828 -71.5036 175.9915 -63.8939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.303386 0.000000 1.442654 1.442595 0.000000 2.460566 2.427259 1.534514 0.000000 2.427391 2.460739 1.534542 2.507487 0.000000 3.545324 3.419632 2.451166 1.535455 2.476758 0.000000 3.419606 3.545443 2.451169 2.476745 1.535454 1.543607 0.000000 1.447876 2.363866 2.382126 3.413998 3.517751 4.712125 4.703269 0.000000 2.363984 1.447872 2.381988 3.518802 3.412555 4.703600 4.711334 1.552117 0.000000 2.417723 3.277002 3.299239 3.754236 4.680263 5.237991 5.601783 1.519684 2.567048 0.000000 3.277235 2.417906 3.298223 4.680024 3.750915 5.600206 5.234982 2.567057 1.519686 3.824929 0.000000 3.140058 2.422981 2.182995 1.103758 3.308543 2.201975 3.352691 3.709880 3.523279 3.815725 4.801894 0.000000 2.453862 3.187885 2.170209 1.105127 3.202574 2.199947 3.102368 3.434162 3.966804 3.451066 5.229099 1.774531 0.000000 2.423118 3.140225 2.183016 3.308506 1.103772 3.352669 2.201950 3.521495 3.707943 4.801194 3.811973 4.205461 3.747502 0.000000 3.188102 2.454227 2.170261 3.202605 1.105099 3.102395 2.199924 3.965437 3.432272 5.228792 3.446956 3.747612 4.073650 1.774540 0.000000 4.170296 4.408550 3.328585 2.192468 3.370662 1.101937 2.196921 5.409701 5.611282 5.752663 6.583665 2.829831 2.374210 4.072919 4.108786 0.000000 4.355469 3.646079 3.068152 2.180757 3.055352 1.104700 2.187891 5.356182 5.053283 5.872210 5.899952 2.355117 3.021230 4.068178 3.334910 1.768803 0.000000 4.408582 4.170490 3.328595 3.370651 2.192476 2.196915 1.101948 5.610727 5.408638 6.585051 5.749043 4.072957 4.108775 2.829847 2.374188 2.785048 2.362666 0.000000 3.646015 4.355552 3.068166 3.055347 2.180759 2.187890 1.104697 5.052874 5.355348 5.901538 5.869162 4.068186 3.334876 2.355064 3.021185 2.362680 3.027013 1.768807 0.000000 2.022251 3.232022 3.168527 4.345574 3.973622 5.516645 5.258642 1.109721 2.243068 2.191966 2.646568 4.763163 4.308963 3.670835 4.393314 6.189478 6.227262 6.140395 5.472092 0.000000 3.232073 2.022137 3.168913 3.975797 4.344795 5.260263 5.516862 2.243099 1.109720 2.646600 2.191959 3.673987 4.395804 4.761672 4.307600 6.142370 5.473895 6.189431 6.227407 2.990521 0.000000 3.381640 3.942347 4.235870 4.761363 5.588765 6.260586 6.610848 2.180299 2.934963 1.094206 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13232 0.85936 0.94058 0.91092 0.96528 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0.51334 0.27475 0.51279 0.25518 0.51093 0.25346 0.51281 0.25516 0.51094 0.25347 0.51333 0.27473 -1.1067 -0.0377 -0.0121 1.1075 -60.9640 -69.1917 -68.0836 0.3202 -0.0121 2.8186 5.1158 -3.1119 -2.0038 0.3202 -0.0121 2.8186 1.4488 12.2122 -0.2178 4.7403 3.1348 -0.2070 3.9575 3.9797 -0.3780 0.0686 -1549.9747 -530.0879 -350.1503 -18.0245 -4.5346 -17.8260 -71.5160 -5.3006 -77.1452 -341.3077 -320.4054 -155.1862 -30.1652 -2.0636 -6.0108 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 0 140.0951 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363827 0.000000 1.484300 1.485835 0.000000 2.529821 2.487792 1.553950 0.000000 2.495924 2.530817 1.557906 2.488834 0.000000 3.677592 3.379570 2.467584 1.548175 2.435800 0.000000 3.468466 3.633891 2.480109 2.427217 1.550495 1.553031 0.000000 1.487187 2.367851 2.410750 3.444117 3.626867 4.772460 4.776601 0.000000 2.369069 1.486816 2.409311 3.627923 3.433244 4.719307 4.762805 1.551507 0.000000 2.501974 3.155111 3.257234 3.682897 4.722117 5.204614 5.588288 1.535310 2.588018 0.000000 3.157187 2.502480 3.247774 4.711574 3.654231 5.518690 5.177390 2.588525 1.535461 3.912085 0.000000 3.121367 2.507086 2.202788 1.102381 3.366175 2.237151 3.407666 3.611371 3.642088 3.503547 4.927055 0.000000 2.511619 3.304538 2.160318 1.105471 3.059559 2.190031 2.837590 3.547287 4.160638 3.592885 5.270485 1.793897 0.000000 2.495078 3.178630 2.202740 3.323504 1.102479 3.397156 2.234679 3.656860 3.665872 4.931160 3.576062 4.252202 3.638266 0.000000 3.266118 2.491357 2.164633 3.123429 1.104714 2.893811 2.194240 4.092522 3.460689 5.241447 3.443488 3.775516 3.918619 1.792462 0.000000 4.469147 4.398438 3.433993 2.222541 3.424007 1.104320 2.229597 5.606554 5.708891 5.853561 6.581136 2.759783 2.465276 4.279280 3.946090 0.000000 4.306779 3.354525 2.899558 2.192917 2.811786 1.107011 2.193152 5.198175 4.817971 5.646687 5.560516 2.479446 3.090291 3.885697 2.842117 1.787201 0.000000 4.475738 4.387431 3.431280 3.417057 2.223640 2.229765 1.104264 5.741030 5.554483 6.628203 5.778403 4.297075 3.897251 2.783461 2.448227 2.718048 2.489801 0.000000 3.522349 4.322972 2.950997 2.800294 2.195460 2.189562 1.107137 4.969284 5.274106 5.720069 5.708710 3.874502 2.770138 2.456309 3.083938 2.483350 3.093766 1.786279 0.000000 2.072792 3.298983 3.265879 4.409030 4.211585 5.664098 5.443333 1.104738 2.213513 2.190108 2.671843 4.681372 4.395946 3.956883 4.687438 6.493675 6.143783 6.370153 5.519873 0.000000 3.299847 2.072227 3.268534 4.220174 4.401327 5.371278 5.642129 2.213522 1.104679 2.671205 2.190070 3.948186 4.785847 4.738353 4.324912 6.319518 5.341449 6.421216 6.209008 2.844778 0.000000 3.457106 3.816281 4.205129 4.709731 5.640718 6.219923 6.611974 2.186056 2.945371 1.106666 4.138361 4.411845 4.682536 5.809238 6.045874 6.895058 6.569343 7.624048 6.789617 2.515846 2.680663 0.000000 2.824809 2.868871 3.084759 3.140835 4.639660 4.661396 5.328842 2.184907 2.769793 1.104611 4.272233 2.682219 3.189301 5.086829 5.092519 5.254046 4.999093 6.348355 5.573464 3.106231 2.700621 1.793606 0.000000 2.713465 3.979066 3.705325 3.925881 5.093417 5.440910 5.781117 2.179019 3.528547 1.103628 4.743136 3.882110 3.513835 5.202673 5.790200 5.940194 6.057384 6.867770 5.704642 2.559360 3.752130 1.791264 1.792749 0.000000 2.871658 2.826238 3.071729 4.623273 3.106953 5.281041 4.651505 2.770450 2.185352 4.272578 1.104551 5.078533 5.088278 2.750349 3.020823 6.324876 5.453475 5.208301 5.072873 2.701016 3.106383 4.682200 4.705086 4.915022 0.000000 3.980652 2.713882 3.695044 5.077390 3.893525 5.674955 5.371590 3.528777 2.179016 4.742790 1.103665 5.218883 5.808144 3.970562 3.365091 6.771591 5.506961 5.809452 6.068946 3.752704 2.559350 4.944344 4.914190 5.652118 1.792763 0.000000 3.818873 3.457295 4.197217 5.635350 4.681477 6.553763 6.208099 2.946511 2.186168 4.138896 1.106628 5.796181 6.092258 4.475856 4.528560 7.594831 6.633076 6.834795 6.657536 2.682266 2.515488 4.104276 4.682393 4.945217 1.793405 1.791164 0.000000 1.8866348 0.8343032 0.7019805 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= 140 140 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4703 LenP2D= 16497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.75D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.051746053181 -502.138375369394 -0.086629316213 -502.322206794516 -0.183831425123 -502.323237427971 -0.001030633454 -502.326478447039 -0.003241019069 -502.326517808232 -0.000039361192 -502.326522502484 -0.000004694253 -502.326644514499 -0.000122012015 -502.326644714979 -0.000000200480 -502.326644728316 -0.000000013337 -502.326644763360 -0.000000035044 -502.326644763675 -0.000000000315 -502.326644763768 -0.000000000093 -502.326644763759 0.000000000009 -502.326644764 14 5.003691375382e+02 -2.556825949005e+03 8.617203760752e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.35427086e-01 -1.48271432e-02 -4.77108099e-03 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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006427981 -0.015171615 0.016958781 0.005631301 0.015622052 -0.016860921 0.002229442 0.000112893 -0.000005385 0.006025011 -0.005480181 -0.005802259 0.005476701 0.005896160 0.005996111 0.010421094 0.000575813 -0.008532088 0.010240698 0.000190964 0.008843664 -0.010296504 -0.004435964 -0.002848422 -0.010649593 0.003547053 0.002548515 -0.002365044 -0.008634188 -0.002287570 -0.003042078 0.008469689 0.002220888 -0.001305219 0.000953908 0.001583024 -0.000203419 0.001017654 0.003161113 -0.001200195 -0.001064567 -0.001660325 -0.000041533 -0.001026095 -0.003142063 0.002376894 -0.000469079 -0.000583721 -0.000235402 0.001258697 -0.000071824 0.002325258 0.000624930 0.000624085 -0.000158040 -0.001267672 0.000086215 -0.005434976 0.003341216 -0.005708326 -0.005311065 -0.003731692 0.005584731 -0.007900155 0.000933200 -0.001430781 0.002603263 0.003806905 -0.003807657 -0.000212942 -0.003052359 0.002857683 0.002742434 -0.003541464 0.003909703 -0.000303173 0.003016050 -0.002858463 -0.007840738 -0.001492307 0.001225291 0.016958781 0.005620251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -502.338611877399 -502.338680883757 -0.000069006359 -502.338680716743 0.000000167014 -502.338863059658 -0.000182342915 -502.338863192264 -0.000000132605 -502.338863224273 -0.000000032009 -502.338863270221 -0.000000045948 -502.338863272486 -0.000000002266 -502.338863272607 -0.000000000120 -502.338863272621 -0.000000000014 -502.338863272617 0.000000000003 -502.338863273 11 4.998120546905e+02 -2.545571859316e+03 8.564627565840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.757423 -18.757282 -9.988818 -9.951516 -9.951424 -9.887018 -9.886810 -9.885817 -9.885605 -9.882932 -9.882744 -0.969924 -0.883050 -0.756010 -0.706863 -0.660164 -0.636770 -0.617099 -0.562864 -0.536318 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1.504552 1.723547 1.839706 22.429579 22.496553 22.575429 22.595406 22.623642 22.640686 22.642277 22.681705 22.691939 41.561427 41.601243 29.116861 29.116919 15.961847 15.959780 15.958693 15.958525 15.957952 15.956064 15.956072 15.955865 15.956032 2.237550 2.763442 1.378356 1.542199 1.430421 1.413921 1.576031 1.542511 1.510959 1.331218 1.689740 1.166434 1.069553 1.201080 1.238205 1.307036 1.227476 1.031469 1.062723 1.243386 1.283495 1.156282 1.499599 1.512457 1.241040 1.323726 1.281457 1.133174 1.655613 2.440425 2.312268 2.248173 1.952369 2.050331 1.408441 1.047232 1.242285 1.035993 1.094540 1.262244 1.301983 1.228888 1.207778 2.144246 1.419153 1.367164 1.130230 1.063749 1.258895 1.385007 1.105607 1.307751 1.142431 1.414134 1.203445 1.350798 1.350686 1.336882 1.076084 1.461381 1.960317 1.311597 1.912604 1.502971 1.793015 1.528123 1.462685 1.879920 2.141942 1.933368 2.328690 1.772550 1.814448 2.087292 1.652574 1.826779 2.277493 2.575720 2.267910 2.190993 2.088146 1.514588 1.473728 2.052233 1.781993 1.862828 1.891955 2.472553 2.601103 2.641235 2.814471 2.833937 3.048405 3.006136 2.921083 2.890318 3.045617 2.955648 2.994676 3.135240 2.647862 2.643174 2.844751 2.636282 2.840416 2.615463 2.669571 2.641560 2.759458 2.655752 2.962514 2.688704 2.776545 2.790990 2.878249 2.869796 3.051939 2.979622 5.331724 5.403696 57.414184 57.418183 57.406634 57.405664 57.409271 57.391170 57.374288 57.381741 57.373333 105.840911 105.845464 4.998120546905D+02 PT1745.400S Mon Dec 4 19:07:30 2017 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.282275 -0.282195 0.382124 -0.490536 -0.490165 -0.448706 -0.448781 -0.062319 -0.062636 -0.722293 -0.722253 0.239134 0.229807 0.239034 0.229709 0.221191 0.221339 0.221177 0.221354 0.224048 0.224128 0.211911 0.232029 0.235606 0.232029 0.235596 0.211943 0.00000 -9.88702 -9.88681 -9.88582 -9.88561 -9.88293 -9.88274 -0.96992 -0.88305 -0.75601 -0.70686 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22.64069 22.64228 22.68170 22.69194 41.56143 41.60124 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 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 -18.75742 -18.75728 -9.98882 -9.95152 -9.95142 -9.88702 -9.88681 -9.88582 -9.88561 -9.88293 -9.88274 -0.96992 -0.88305 -0.75601 -0.70686 -0.66016 -0.63677 -0.61710 -0.56286 -0.53632 -0.51007 -0.49124 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-0.59747 -0.03026 -0.71832 0.18437 -0.30704 -0.17903 0.54055 0.21426 0.51478 -0.01306 0.24290 -0.02424 -0.16945 0.05809 -0.59603 0.18696 0.20833 -0.68309 -0.04195 -0.41943 -0.17566 0.10136 -0.06753 0.24209 -0.00270 -0.09358 -0.19698 -0.06912 0.56227 -0.29043 0.08672 0.91153 -0.00943 0.39876 -0.32201 0.07902 0.11156 -0.59438 -0.76714 0.20530 0.19822 0.60386 -0.22657 -0.41505 0.79652 0.37773 -0.21943 -0.08786 1.36303 -0.86360 0.09761 1.16225 -0.33359 0.70168 -0.31031 -1.23655 -0.57807 0.56542 -0.20467 0.35002 -0.32123 0.00355 -0.18771 -0.29753 -0.05418 0.16259 0.06361 0.10195 -0.05539 -0.04107 0.09848 0.05990 -0.01847 -0.08101 -0.05730 0.03558 0.03237 0.00195 -0.01185 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13243 0.85927 0.94681 0.92896 0.95634 1.21933 1.22359 0.19445 0.42673 0.41359 1.13244 0.85927 0.94724 0.92743 0.94853 1.23014 1.22011 0.18855 0.43481 0.41005 1.17474 0.81375 0.77235 0.44258 0.81914 0.75755 0.82420 -0.06160 0.03640 0.04787 1.17429 0.81415 0.72662 0.64276 0.85656 0.90510 0.90829 0.06511 0.17189 0.20786 1.17429 0.81416 0.72610 0.64500 0.85623 0.90880 0.90479 0.06565 0.18404 0.19608 1.17431 0.81425 0.72513 0.62105 0.87952 0.90636 0.86585 0.14357 0.20290 0.09679 1.17431 0.81425 0.72501 0.62126 0.87302 0.91336 0.86476 0.12735 0.21960 0.09755 1.17450 0.81399 0.74990 0.54034 0.73901 0.88907 0.90491 0.07800 0.04136 0.13102 1.17450 0.81399 0.75002 0.53987 0.73554 0.88549 0.91221 0.07366 0.04129 0.13548 1.17424 0.81431 0.72689 0.68746 0.91876 0.90244 0.89518 0.20800 0.19318 0.18001 1.17424 0.81432 0.72676 0.68828 0.91723 0.90291 0.89654 0.20604 0.19474 0.18153 0.51192 0.25776 0.50926 0.26883 0.51157 0.25767 0.50971 0.26448 0.51530 0.26437 0.51385 0.27377 0.51531 0.26533 0.51418 0.27583 0.51754 0.26157 0.51755 0.26133 0.50840 0.28466 0.50943 0.25712 0.50857 0.25805 0.50965 0.25526 0.50858 0.25816 0.50840 0.28439 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.301494 -0.298564 0.373024 -0.472632 -0.475129 -0.429738 -0.430473 -0.062103 -0.062048 -0.700461 -0.702584 0.230329 0.221914 0.230767 0.225809 0.220330 0.212377 0.219362 0.209984 0.220887 0.221125 0.206936 0.233451 0.233378 0.235091 0.233255 0.207207 0.00000 -4.11195580e-01 2.48556028e-03 -2.00648808e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0452 0.0063 -0.0051 1.0452 -59.6023 -68.6555 -69.6110 0.1860 0.1496 3.1187 6.3540 -2.6993 -3.6547 0.1860 0.1496 3.1187 0.3677 13.3143 -0.3198 5.1438 3.0789 -0.4032 4.9322 4.2894 -0.5850 -0.0663 -1522.2790 -534.6740 -365.0818 -20.2533 -6.7172 -20.1151 -82.2546 -6.8899 -80.5212 -341.8518 -320.1655 -160.5763 -30.3961 -1.9112 -7.1810 0 -502.3388633 2.144E-9 1.031E-5 4.7240335,-2.006835,-2.7171985,0.1382654,0.1111998,2.3187099 C01 [X(C9H16O2)] -0.4111956 0.0024856 -0.0020065 @ 0.000024421 -0.000000138 0.000017782 0.000047823 -0.000012990 -0.000007460 -0.000019889 0.000012648 -0.000012789 0.000002917 -0.000005326 -0.000012225 0.000019736 0.000007752 0.000002103 -0.000004511 -0.000007142 -0.000004922 -0.000009371 0.000009941 0.000004151 -0.000030640 0.000006703 -0.000016347 -0.000027824 -0.000012943 0.000024717 0.000005138 0.000003994 0.000008585 0.000007365 -0.000004123 -0.000006624 -0.000003051 0.000001639 -0.000001578 -0.000001703 0.000001420 -0.000003458 0.000000906 -0.000000924 -0.000002268 0.000000881 0.000004780 -0.000001941 -0.000001401 -0.000001228 0.000000728 -0.000004817 -0.000003247 -0.000005708 0.000000120 0.000002538 -0.000007004 0.000000836 0.000004025 0.000001858 0.000001718 -0.000000336 0.000006685 0.000000870 -0.000002474 -0.000000028 -0.000000921 -0.000003982 0.000006954 -0.000004724 -0.000004634 0.000004468 -0.000000060 -0.000000112 0.000007214 -0.000001739 0.000003780 -0.000001701 -0.000001479 -0.000001447 -0.000002626 -0.000000603 0.000001825 0.000001435 140.0951 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000221623 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21430.inp" -scrdir="/scratch/" chk=000221623-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000221623 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000196 0.000065 0.091714 0.033343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.274674e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.9581881671 142 328 142 43 43 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 27 27 27 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 0 140.0951 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363828 0.000000 1.484300 1.485835 0.000000 2.529821 2.487792 1.553949 0.000000 2.495924 2.530817 1.557906 2.488833 0.000000 3.677592 3.379571 2.467584 1.548175 2.435800 0.000000 3.468466 3.633891 2.480109 2.427217 1.550495 1.553031 0.000000 1.487187 2.367851 2.410750 3.444117 3.626867 4.772460 4.776600 0.000000 2.369068 1.486815 2.409311 3.627923 3.433243 4.719307 4.762804 1.551507 0.000000 2.501974 3.155112 3.257234 3.682898 4.722117 5.204614 5.588288 1.535310 2.588018 0.000000 3.157186 2.502480 3.247774 4.711575 3.654231 5.518691 5.177390 2.588526 1.535461 3.912086 0.000000 3.121368 2.507087 2.202788 1.102381 3.366175 2.237151 3.407666 3.611371 3.642088 3.503549 4.927056 0.000000 2.511620 3.304540 2.160318 1.105472 3.059560 2.190031 2.837590 3.547287 4.160639 3.592886 5.270486 1.793897 0.000000 2.495078 3.178630 2.202740 3.323504 1.102479 3.397156 2.234679 3.656861 3.665872 4.931160 3.576063 4.252202 3.638266 0.000000 3.266118 2.491357 2.164633 3.123428 1.104714 2.893811 2.194240 4.092522 3.460688 5.241447 3.443488 3.775516 3.918620 1.792461 0.000000 4.469147 4.398438 3.433992 2.222541 3.424007 1.104319 2.229597 5.606554 5.708891 5.853561 6.581136 2.759782 2.465276 4.279279 3.946090 0.000000 4.306779 3.354525 2.899558 2.192917 2.811786 1.107012 2.193152 5.198175 4.817971 5.646688 5.560516 2.479446 3.090291 3.885697 2.842117 1.787201 0.000000 4.475739 4.387432 3.431280 3.417057 2.223640 2.229766 1.104265 5.741031 5.554483 6.628204 5.778404 4.297075 3.897252 2.783461 2.448227 2.718048 2.489802 0.000000 3.522350 4.322973 2.950997 2.800294 2.195460 2.189562 1.107137 4.969285 5.274106 5.720070 5.708711 3.874502 2.770139 2.456309 3.083938 2.483350 3.093766 1.786279 0.000000 2.072791 3.298983 3.265879 4.409031 4.211585 5.664099 5.443333 1.104739 2.213513 2.190108 2.671843 4.681373 4.395946 3.956883 4.687438 6.493674 6.143783 6.370153 5.519873 0.000000 3.299847 2.072227 3.268534 4.220174 4.401327 5.371278 5.642128 2.213522 1.104679 2.671205 2.190071 3.948186 4.785847 4.738353 4.324912 6.319518 5.341449 6.421217 6.209008 2.844778 0.000000 3.457106 3.816281 4.205129 4.709731 5.640718 6.219923 6.611973 2.186056 2.945371 1.106666 4.138361 4.411846 4.682537 5.809238 6.045874 6.895057 6.569343 7.624048 6.789617 2.515846 2.680662 0.000000 2.824810 2.868872 3.084759 3.140836 4.639661 4.661397 5.328842 2.184908 2.769793 1.104612 4.272234 2.682220 3.189302 5.086830 5.092519 5.254047 4.999093 6.348357 5.573465 3.106231 2.700620 1.793606 0.000000 2.713465 3.979066 3.705325 3.925882 5.093417 5.440910 5.781116 2.179019 3.528546 1.103627 4.743135 3.882110 3.513836 5.202673 5.790200 5.940193 6.057383 6.867771 5.704642 2.559359 3.752129 1.791264 1.792749 0.000000 2.871657 2.826238 3.071730 4.623273 3.106953 5.281041 4.651505 2.770450 2.185351 4.272578 1.104551 5.078533 5.088279 2.750350 3.020823 6.324875 5.453474 5.208301 5.072873 2.701016 3.106383 4.682200 4.705086 4.915021 0.000000 3.980652 2.713882 3.695045 5.077390 3.893525 5.674956 5.371590 3.528778 2.179016 4.742790 1.103665 5.218884 5.808145 3.970562 3.365091 6.771591 5.506961 5.809453 6.068946 3.752704 2.559350 4.944343 4.914191 5.652117 1.792763 0.000000 3.818872 3.457294 4.197217 5.635350 4.681477 6.553763 6.208099 2.946512 2.186168 4.138896 1.106627 5.796181 6.092258 4.475857 4.528560 7.594831 6.633075 6.834796 6.657537 2.682267 2.515488 4.104276 4.682393 4.945217 1.793404 1.791163 0.000000 C9H16O2 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 0 140.0951 AuxInfo=1/0/N:10,11,6,7,4,5,8,9,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)/rA:27OOCCCCCCCCCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s1;s2s8;s8;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8866348 0.8343032 0.7019805 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= 4851 NPrTT= 24150 LenC2= 4703 LenP2D= 16497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.75D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -502.078122055199 -502.158260742149 -0.080138686950 -502.332957415290 -0.174696673141 -502.334764334894 -0.001806919604 -502.338607967189 -0.003843632295 -502.338672551760 -0.000064584571 -502.338676984813 -0.000004433053 -502.338856135246 -0.000179150433 -502.338856464261 -0.000000329015 -502.338856531594 -0.000000067333 -502.338856673202 -0.000000141608 -502.338856675941 -0.000000002739 -502.338856676076 -0.000000000134 -502.338856676095 -0.000000000019 -502.338856676104 -0.000000000010 -502.338856676 15 4.998119984667e+02 -2.545571775674e+03 8.564627323638e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016711. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.07D-15 1.19D-09 XBig12= 9.20D+01 1.88D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.07D-15 1.19D-09 XBig12= 1.38D+01 5.89D-01. 81 vectors produced by pass 2 Test12= 5.07D-15 1.19D-09 XBig12= 2.00D-02 1.78D-02. 81 vectors produced by pass 3 Test12= 5.07D-15 1.19D-09 XBig12= 2.66D-06 1.95D-04. 37 vectors produced by pass 4 Test12= 5.07D-15 1.19D-09 XBig12= 8.64D-11 7.90D-07. 3 vectors produced by pass 5 Test12= 5.07D-15 1.19D-09 XBig12= 5.91D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.525 -0.046 96.387 0.120 1.114 82.860 166.732 -0.292 142.688 0.190 -2.144 148.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1057S Mon Dec 4 19:13:14 2017 -18.75744 -18.75728 -9.98882 -9.95152 -9.95143 -9.88702 -9.88681 -9.88582 -9.88560 -9.88294 -9.88274 -0.96992 -0.88305 -0.75601 -0.70686 -0.66016 -0.63677 -0.61710 -0.56286 -0.53632 -0.51007 -0.49124 -0.44071 -0.43150 -0.41497 -0.40476 -0.38891 -0.37337 -0.36228 -0.35538 -0.34155 -0.33160 -0.32697 -0.32403 -0.30894 -0.29955 -0.29151 -0.28948 -0.27783 -0.27522 -0.26418 -0.20725 -0.19492 0.05798 0.05940 0.08138 0.08965 0.10579 0.11051 0.11626 0.12830 0.13114 0.13789 0.14139 0.14780 0.15330 0.15446 0.16095 0.16431 0.17994 0.18317 0.18690 0.20351 0.20478 0.21284 0.21807 0.22447 0.22608 0.24031 0.24362 0.25584 0.25908 0.27807 0.29389 0.30389 0.31511 0.33883 0.34436 0.34847 0.35310 0.36518 0.37595 0.39002 0.39942 0.40040 0.41385 0.43177 0.44032 0.44201 0.46466 0.47866 0.48045 0.49778 0.50633 0.54067 0.58453 0.59547 0.66304 0.70770 0.80085 0.82607 0.83826 0.89283 0.91321 0.93798 0.95154 0.95530 0.97150 0.98169 0.98495 1.00992 1.05163 1.05559 1.06940 1.08830 1.10318 1.11030 1.13846 1.14766 1.16630 1.17226 1.19073 1.22292 1.24585 1.24870 1.33543 1.35272 1.44123 1.50455 1.72355 1.83970 22.42958 22.49655 22.57542 22.59540 22.62364 22.64068 22.64227 22.68170 22.69194 41.56142 41.60124 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 O O C C C C C C C C C H H H H H H H H H H H H H H H H -0.301432 -0.298526 0.373012 -0.472801 -0.475061 -0.429859 -0.430453 -0.062163 -0.062257 -0.700227 -0.702266 0.230358 0.221961 0.230750 0.225789 0.220373 0.212429 0.219348 0.209999 0.220891 0.221129 0.206898 0.233380 0.233338 0.235017 0.233198 0.207175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.301432 -0.298526 0.373012 -0.020483 -0.018522 0.002943 -0.001106 0.158727 0.158872 -0.026611 -0.026875 0.00000 -4.10710562e-01 1.98991061e-02 -5.42385979e-03 1.17525240e+02 -4.56975970e-02 9.63869977e+01 1.19543180e-01 1.11385042e+00 8.28601481e+01 -10.2090 -0.0009 -0.0004 0.0004 5.8127 13.4140 28.1086 46.6998 104.6960 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5459 46.6801 104.6830 196.2000 217.4095 229.5491 248.2743 261.5383 337.8409 345.6418 387.5682 395.3238 457.0888 508.8544 542.9407 674.6354 698.9263 714.4579 757.2694 788.2417 823.2566 849.9979 859.7057 880.8982 905.6831 931.7941 966.0777 992.8258 1016.5441 1016.6719 1046.4922 1052.4281 1077.2961 1095.2416 1113.2601 1137.2324 1145.0392 1167.7149 1176.4803 1218.3873 1230.4833 1266.2551 1267.6330 1284.3858 1302.9856 1307.3277 1316.2201 1318.8522 1351.9062 1384.2625 1384.5831 1443.8727 1448.9405 1461.7354 1465.5563 1469.3622 1473.2691 1474.3360 1479.7028 2982.0777 2982.5877 2995.2625 2997.5568 3013.5420 3016.8599 3034.9595 3036.0171 3060.0524 3068.3348 3076.8869 3080.0840 3090.5697 3094.5226 3096.9031 3098.6227 2.4027 3.8879 2.9555 2.3871 1.2602 1.0117 1.8628 1.7301 2.9468 3.8408 2.5457 3.7484 4.1498 3.0047 1.9541 2.6727 2.9576 5.2116 2.9634 2.0900 1.9665 1.9644 3.3733 2.7822 2.4699 1.4760 1.8453 1.3796 1.5525 1.8634 1.9644 3.0316 1.8591 2.0911 1.7100 6.2308 2.2789 1.5214 1.9922 1.3973 1.3768 1.4930 1.2970 1.3441 1.3099 1.3853 1.2502 1.5762 1.5075 1.2316 1.2309 1.0831 1.0842 1.0456 1.0570 1.0840 1.0497 1.0484 1.0980 1.0362 1.0363 1.0607 1.0636 1.0620 1.0625 1.0870 1.0880 1.0983 1.1029 1.0981 1.0975 1.1036 1.1043 1.1008 1.1003 0.0004 0.0050 0.0191 0.0541 0.0351 0.0314 0.0677 0.0697 0.1982 0.2704 0.2253 0.3451 0.5108 0.4584 0.3394 0.7167 0.8512 1.5674 1.0012 0.7651 0.7853 0.8362 1.4690 1.2720 1.1937 0.7550 1.0147 0.8012 0.9452 1.1348 1.2675 1.9784 1.2712 1.4779 1.2486 4.7478 1.7604 1.2223 1.6247 1.2221 1.2282 1.4104 1.2279 1.3064 1.3103 1.3950 1.2761 1.6153 1.6234 1.3904 1.3903 1.3304 1.3411 1.3163 1.3377 1.3789 1.3424 1.3427 1.4165 5.4291 5.4316 5.6068 5.6307 5.6822 5.6977 5.8989 5.9087 6.0595 6.1175 6.1250 6.1347 6.2106 6.2305 6.2201 6.2244 0.1014 4.2538 0.2238 0.0768 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