Gaussian 09 GINC-KIMIK2035 CBGUSER 000227184 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:13,9,10,7,6,5,11,8,12,4,3,2,1/CRV:9.3,11.1/rA:31OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;s2s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31249.inp" -scrdir="/scratch/" chk=000227184.chk nprocshared=4 mem=7500MB #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 000227184 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 16 16 16 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 15.9949146 15.9949146 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 4 8 11 12 12 5 6 14 7 15 16 9 17 18 8 19 20 21 22 10 23 24 11 25 26 27 28 13 29 30 31 1.4377 1.4355 1.4208 1.3679 1.2236 1.5189 1.5163 1.0973 1.5081 1.0935 1.0968 1.5284 1.0973 1.0965 1.514 1.0931 1.0965 1.0951 1.0936 1.527 1.0965 1.097 1.5221 1.0972 1.0973 1.0963 1.0965 1.4986 1.0927 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 11 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 9 9 17 5 5 5 8 8 19 1 1 1 7 7 21 6 6 6 10 10 23 9 9 9 11 11 25 2 2 2 10 10 27 2 2 3 12 12 12 29 29 30 1 2 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 12 12 12 13 13 13 13 13 13 8 12 5 6 14 6 14 14 7 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 3 13 13 29 30 31 30 31 31 108.4257 115.8352 106.1751 109.854 107.0674 113.5227 109.6574 110.2934 101.4892 112.8948 111.0732 113.419 109.5824 108.2796 111.496 109.8299 109.6486 108.5338 109.699 107.5434 101.927 113.7847 109.8242 112.9806 109.9637 108.2363 106.9607 107.6531 109.6987 111.2079 112.5802 108.6138 111.3411 110.1352 109.4845 109.2312 109.4381 107.1132 111.6778 110.2786 110.2449 109.4126 109.2108 105.8421 108.8598 109.3981 109.472 110.0146 109.9925 109.0893 126.0181 109.9236 124.0583 109.8125 109.8063 109.3743 110.6498 108.5782 108.587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 12 12 12 11 11 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 4 4 8 8 8 11 11 11 12 12 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 6 14 7 21 22 10 27 28 3 13 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 10 23 24 10 23 24 10 23 24 1 21 22 1 21 22 1 21 22 11 25 26 11 25 26 11 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 15.474 138.6053 -101.6198 9.2033 -110.3973 131.5866 179.9999 -59.7533 59.7356 0.0059 179.9799 -33.6498 -155.3921 82.7639 -154.4421 83.8156 -38.0285 81.6984 -40.0439 -161.888 62.8848 -57.4585 -175.4275 -178.417 61.2397 -56.7293 -54.9043 -175.2476 66.7834 37.7397 159.6887 -78.8173 159.117 -78.9339 42.56 -79.76 42.189 163.683 178.6141 -60.0603 57.4675 -60.2839 61.0417 178.5695 56.9555 178.2811 -64.1911 -29.9933 87.2917 -150.5564 -152.4939 -35.2089 86.9431 86.4624 -156.2526 -34.1006 -178.2828 59.8354 -56.6814 59.8657 -62.0161 -178.5329 -57.109 -178.9908 64.4924 179.3643 59.4991 -60.6935 -58.2563 -178.1215 61.6859 57.1671 -62.6981 177.1093 60.8716 -61.0097 179.9274 -119.1538 118.9649 -0.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5663 LenP2D= 18590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.71D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00339 0.00377 0.00467 0.00556 0.00640 0.00784 0.01379 0.02115 0.02970 0.03239 0.03512 0.03582 0.03645 0.03695 0.04117 0.04752 0.04871 0.04914 0.04961 0.05170 0.05297 0.05412 0.05497 0.05795 0.06487 0.06788 0.07025 0.07404 0.07446 0.07642 0.08168 0.08223 0.08394 0.08485 0.09655 0.11171 0.11395 0.11662 0.12096 0.12184 0.12294 0.13604 0.15146 0.16077 0.16212 0.16391 0.20129 0.21275 0.21842 0.21863 0.21967 0.22767 0.23715 0.24616 0.25436 0.28103 0.28985 0.29673 0.29886 0.30111 0.30455 0.31306 0.32136 0.33871 0.33920 0.33963 0.33992 0.34015 0.34038 0.34061 0.34062 0.34081 0.34094 0.34147 0.34254 0.34382 0.34438 0.34453 0.34499 0.34548 0.34732 0.35993 0.38161 0.41036 0.50078 0.95028 RFO step: Lambda=-1.04753204D-07. 1 2 3 0.00185734 0.00000291 0.00000000 0.00000335 0.00000277 0.00000277 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 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 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 2.83399 2.80109 2.82569 2.64280 2.36656 2.92799 2.90336 2.09940 2.92845 2.08473 2.09200 2.91759 2.09483 2.09872 2.91377 2.08561 2.08876 2.09856 2.08531 2.92103 2.09181 2.09816 2.88807 2.09213 2.09307 2.08994 2.08981 2.86192 2.08596 2.08569 2.07740 1.89649 2.02667 1.84634 1.90748 1.85473 2.00408 1.92829 1.91583 1.80637 1.95764 1.91791 1.97079 1.92188 1.88850 1.97065 1.89106 1.89779 1.91527 1.91679 1.86934 1.77583 1.97198 1.92629 1.96773 1.92579 1.89447 1.84249 1.91439 1.87565 1.93712 1.98785 1.90374 1.96168 1.89150 1.90665 1.92515 1.91505 1.86091 1.94778 1.91669 1.92254 1.90459 1.90451 1.86581 1.86923 1.89379 1.89321 1.96109 1.95905 1.88551 2.14791 1.92713 2.20815 1.92142 1.92281 1.91427 1.87215 1.91564 1.91717 0.05333 2.22000 -1.99694 0.36229 -1.72585 2.48989 -3.11170 -0.99085 1.05341 0.00295 -3.13740 -0.44243 -2.57207 1.60969 -2.54731 1.60623 -0.49520 1.55783 -0.57182 -2.67324 1.08705 -1.03815 -3.06424 -3.12523 1.03275 -0.99334 -0.94066 -3.06586 1.19123 0.64612 2.76042 -1.39806 2.76696 -1.40193 0.72277 -1.40322 0.71108 2.83578 -3.08558 -0.95343 1.06765 -0.97408 1.15807 -3.10404 1.07642 -3.07462 -1.05354 -0.62547 1.44761 -2.67901 -2.74272 -0.66964 1.48692 1.41909 -2.79102 -0.63446 -3.12678 1.04199 -1.00847 1.04344 -1.07097 -3.12143 -1.00160 -3.11601 1.11672 -3.13163 1.07365 -1.05563 -1.01019 -3.08810 1.06581 1.02281 -1.05510 3.09881 1.04428 -1.01697 -3.12933 -2.09602 2.12591 0.01356 -0.00005 0.00006 0.00001 0.00007 -0.00014 0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00013 -0.00033 0.00019 0.00004 0.00014 0.00004 -0.00008 -0.00005 -0.00004 -0.00002 -0.00011 -0.00001 0.00003 -0.00002 -0.00004 -0.00003 -0.00006 -0.00007 -0.00010 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00024 0.00002 0.00002 -0.00007 -0.00002 -0.00009 0.00008 0.00014 -0.00008 -0.00034 0.00016 0.00005 0.00018 -0.00018 -0.00003 -0.00020 0.00017 0.00007 0.00007 -0.00006 0.00000 0.00005 0.00003 -0.00010 0.00011 -0.00026 0.00019 -0.00019 0.00003 0.00012 -0.00011 0.00007 -0.00017 0.00008 -0.00010 0.00022 0.00000 0.00001 -0.00001 0.00007 -0.00001 -0.00006 0.00006 0.00001 -0.00004 -0.00001 -0.00006 0.00004 -0.00001 0.00006 0.00008 0.00001 0.00005 -0.00018 -0.00009 -0.00002 0.00011 -0.00004 -0.00002 0.00012 -0.00023 0.00007 0.00009 -0.00146 -0.00173 -0.00164 0.00100 0.00093 0.00073 -0.00047 -0.00043 -0.00057 0.00001 0.00004 0.00132 0.00154 0.00160 0.00128 0.00150 0.00156 0.00135 0.00157 0.00163 0.00005 -0.00002 0.00013 0.00005 -0.00003 0.00012 0.00004 -0.00003 0.00011 -0.00069 -0.00098 -0.00087 -0.00090 -0.00119 -0.00108 -0.00083 -0.00112 -0.00101 0.00005 0.00014 0.00007 0.00006 0.00016 0.00009 -0.00001 0.00008 0.00001 -0.00015 -0.00010 0.00018 0.00018 0.00024 0.00052 0.00013 0.00019 0.00047 -0.00103 -0.00106 -0.00109 -0.00108 -0.00111 -0.00114 -0.00105 -0.00108 -0.00111 -0.00049 -0.00056 -0.00037 -0.00044 -0.00052 -0.00032 -0.00044 -0.00051 -0.00032 0.00011 0.00043 0.00025 0.00014 0.00047 0.00028 -0.00013 0.00004 0.00007 0.00010 -0.00012 0.00011 0.00013 -0.00002 0.00004 0.00009 -0.00006 0.00005 0.00004 -0.00002 -0.00004 0.00013 -0.00008 -0.00001 0.00006 0.00010 0.00002 0.00000 0.00005 0.00004 0.00004 0.00001 -0.00001 0.00010 0.00000 -0.00001 0.00007 -0.00009 0.00011 0.00026 0.00009 -0.00026 -0.00011 0.00007 -0.00006 0.00021 -0.00001 0.00009 -0.00003 -0.00007 -0.00016 0.00009 0.00004 -0.00009 -0.00005 -0.00001 0.00002 0.00014 -0.00002 -0.00001 0.00001 0.00007 -0.00018 0.00007 -0.00006 -0.00009 0.00001 0.00014 -0.00007 0.00003 0.00002 0.00000 0.00000 -0.00008 0.00004 0.00010 0.00002 0.00001 -0.00001 -0.00004 -0.00009 0.00002 0.00002 0.00009 -0.00013 -0.00007 0.00009 0.00000 -0.00005 0.00005 0.00004 0.00008 0.00002 0.00010 -0.00015 -0.00009 -0.00161 -0.00152 -0.00170 0.00095 0.00093 0.00110 -0.00131 -0.00145 -0.00128 0.00023 -0.00015 0.00164 0.00155 0.00171 0.00141 0.00132 0.00148 0.00152 0.00143 0.00158 -0.00003 -0.00005 -0.00005 0.00029 0.00028 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0.00015 0.00002 0.00003 -0.00001 0.00007 -0.00009 -0.00002 0.00017 0.00003 -0.00003 -0.00003 -0.00010 -0.00005 0.00000 0.00008 0.00017 -0.00012 -0.00002 -0.00010 -0.00010 -0.00007 0.00016 0.00000 0.00006 0.00014 -0.00014 -0.00008 0.00000 -0.00306 -0.00325 -0.00334 0.00195 0.00186 0.00183 -0.00178 -0.00188 -0.00185 0.00024 -0.00011 0.00295 0.00309 0.00330 0.00269 0.00282 0.00304 0.00286 0.00300 0.00321 0.00002 -0.00008 0.00008 0.00034 0.00025 0.00040 0.00030 0.00021 0.00036 -0.00179 -0.00198 -0.00212 -0.00189 -0.00209 -0.00223 -0.00211 -0.00230 -0.00244 -0.00030 -0.00018 -0.00019 -0.00022 -0.00009 -0.00010 -0.00030 -0.00018 -0.00019 -0.00006 -0.00002 0.00027 0.00020 0.00023 0.00053 0.00032 0.00036 0.00065 -0.00136 -0.00146 -0.00139 -0.00146 -0.00156 -0.00149 -0.00143 -0.00153 -0.00146 -0.00128 -0.00131 -0.00107 -0.00115 -0.00117 -0.00094 -0.00128 -0.00131 -0.00108 0.00101 0.00114 0.00101 0.00065 0.00078 0.00064 2.83376 2.80126 2.82543 2.64309 2.36648 2.92824 2.90352 2.09930 2.92843 2.08478 2.09192 2.91753 2.09486 2.09874 2.91371 2.08570 2.08865 2.09848 2.08530 2.92103 2.09183 2.09816 2.88809 2.09214 2.09308 2.08997 2.08982 2.86178 2.08598 2.08570 2.07740 1.89641 2.02669 1.84670 1.90770 1.85439 2.00363 1.92852 1.91581 1.80678 1.95744 1.91796 1.97056 1.92197 1.88840 1.97081 1.89105 1.89769 1.91527 1.91681 1.86926 1.77609 1.97171 1.92647 1.96755 1.92589 1.89441 1.84246 1.91440 1.87538 1.93721 1.98788 1.90389 1.96170 1.89152 1.90663 1.92522 1.91495 1.86090 1.94794 1.91673 1.92251 1.90456 1.90441 1.86576 1.86923 1.89387 1.89338 1.96097 1.95903 1.88541 2.14781 1.92706 2.20831 1.92143 1.92287 1.91442 1.87201 1.91556 1.91717 0.05027 2.21674 -2.00028 0.36424 -1.72399 2.49172 -3.11348 -0.99273 1.05156 0.00319 -3.13751 -0.43947 -2.56899 1.61299 -2.54462 1.60905 -0.49216 1.56069 -0.56882 -2.67003 1.08707 -1.03823 -3.06417 -3.12488 1.03300 -0.99293 -0.94036 -3.06566 1.19159 0.64434 2.75844 -1.40018 2.76506 -1.40402 0.72054 -1.40533 0.70878 2.83334 -3.08588 -0.95361 1.06746 -0.97429 1.15798 -3.10414 1.07612 -3.07479 -1.05373 -0.62553 1.44759 -2.67874 -2.74252 -0.66941 1.48745 1.41941 -2.79066 -0.63380 -3.12814 1.04053 -1.00986 1.04198 -1.07253 -3.12292 -1.00302 -3.11754 1.11526 -3.13291 1.07234 -1.05671 -1.01134 -3.08927 1.06486 1.02153 -1.05640 3.09773 1.04529 -1.01583 -3.12832 -2.09537 2.12669 0.01420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000017 0.008781 0.001858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.048099e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 13 4 8 11 12 12 5 6 14 7 15 16 9 17 18 8 19 20 21 22 10 23 24 11 25 26 27 28 13 29 30 31 1.4997 1.4823 1.4953 1.3985 1.2523 1.5494 1.5364 1.111 1.5497 1.1032 1.107 1.5439 1.1085 1.1106 1.5419 1.1037 1.1053 1.1105 1.1035 1.5457 1.1069 1.1103 1.5283 1.1071 1.1076 1.1059 1.1059 1.5145 1.1038 1.1037 1.0993 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 11 1 1 1 5 5 6 4 4 4 7 7 15 4 4 4 9 9 17 5 5 5 8 8 19 1 1 1 7 7 21 6 6 6 10 10 23 9 9 9 11 11 25 2 2 2 10 10 27 2 2 3 12 12 12 29 29 30 1 2 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 12 12 12 13 13 13 13 13 13 8 12 5 6 14 6 14 14 7 15 16 15 16 16 9 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 3 13 13 29 30 31 30 31 31 108.6608 116.1199 105.7877 109.2905 106.2682 114.8252 110.4826 109.7687 103.4976 112.1645 109.8882 112.9181 110.1155 108.2028 112.91 108.3499 108.7352 109.7371 109.8239 107.1055 101.7478 112.9862 110.3685 112.7425 110.3394 108.5452 105.5666 109.6865 107.4669 110.9888 113.8952 109.0764 112.396 108.3748 109.2428 110.3027 109.7241 106.6224 111.5993 109.8184 110.1535 109.1249 109.1201 106.9031 107.0989 108.5064 108.4727 112.3624 112.2452 108.0319 123.0662 110.4162 126.5175 110.0895 110.1688 109.6799 107.2663 109.758 109.8459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 12 12 12 11 11 1 1 1 6 6 6 14 14 14 1 1 1 5 5 5 14 14 14 4 4 4 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 4 4 4 8 8 8 11 11 11 12 12 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 5 6 14 7 21 22 10 27 28 3 13 7 15 16 7 15 16 7 15 16 9 17 18 9 17 18 9 17 18 8 19 20 8 19 20 8 19 20 10 23 24 10 23 24 10 23 24 1 21 22 1 21 22 1 21 22 11 25 26 11 25 26 11 25 26 2 27 28 2 27 28 2 27 28 29 30 31 29 30 3.0558 127.1964 -114.4163 20.7578 -98.8841 142.6602 -178.2873 -56.7717 60.3562 0.1692 -179.7599 -25.3491 -147.3689 92.2285 -145.9502 92.0299 -28.3726 89.257 -32.7628 -153.1654 62.2836 -59.4819 -175.5682 -179.0623 59.1722 -56.9141 -53.8956 -175.6611 68.2526 37.0202 158.1603 -80.103 158.5349 -80.325 41.4118 -80.3985 40.7416 162.4783 -176.7908 -54.6277 61.1717 -55.8106 66.3525 -177.8481 61.6742 -176.1627 -60.3633 -35.8365 82.942 -153.496 -157.1462 -38.3677 85.1944 81.3078 -159.9137 -36.3517 -179.1512 59.7017 -57.7809 59.785 -61.3621 -178.8447 -57.3872 -178.5343 63.9831 -179.4294 61.5155 -60.4834 -57.8798 -176.9349 61.0662 58.6026 -60.4525 177.5486 59.833 -58.268 -179.2973 -120.093 121.8059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10519999999997 AuxInfo=1/0/N:13,9,10,7,6,5,11,8,12,4,3,2,1/CRV:9.3,11.1/rA:31OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;s2s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.575759 0.000000 7.761203 2.310181 0.000000 1.437695 6.230737 7.643299 0.000000 2.364478 7.454467 9.041582 1.518920 0.000000 2.418038 4.917348 6.584910 1.516306 2.538647 0.000000 2.370836 8.520195 9.904474 2.343939 1.508109 3.701697 0.000000 1.435455 7.962421 9.180050 2.330685 2.347447 3.548717 1.514046 0.000000 2.945403 3.757143 5.156062 2.516683 3.888175 1.528414 4.816601 4.341335 0.000000 4.349037 2.394479 4.218727 3.872192 5.061157 2.523204 6.151577 5.702398 1.527021 0.000000 5.312776 1.420805 2.722024 5.039073 6.374076 3.879589 7.331595 6.729924 2.523015 1.522078 0.000000 7.638812 1.367947 1.223577 7.393657 8.691653 6.166693 9.685975 9.047288 4.880372 3.664996 2.363035 0.000000 8.893986 2.348266 2.407675 8.577767 9.777671 7.242372 10.863627 10.275914 6.102687 4.725819 3.669180 1.498631 0.000000 2.048680 6.388214 7.596677 1.097308 2.152339 2.158103 2.756855 2.903435 2.726759 4.147790 5.127292 7.460923 8.712153 0.000000 3.308919 7.799404 9.424042 2.189812 1.093519 3.024242 2.186571 3.326681 4.364793 5.448899 6.770744 9.043555 10.088232 2.416805 0.000000 2.819858 7.448640 9.207990 2.169809 1.096788 2.661084 2.141519 2.740074 4.134638 5.084565 6.499232 8.741990 9.720561 3.055324 1.775133 0.000000 2.653609 5.044577 6.856291 2.152221 2.800989 1.097287 3.899205 3.600335 2.146223 2.749073 4.167796 6.334840 7.300095 3.064477 3.461387 2.495848 0.000000 3.363223 5.015706 6.830885 2.149326 2.763010 1.096495 4.156169 4.346943 2.160595 2.740105 4.151363 6.304441 7.262767 2.533878 2.857788 2.855931 1.769655 0.000000 3.304026 9.407045 10.878375 3.328364 2.190659 4.550159 1.093109 2.186212 5.770773 7.027877 8.271842 10.608356 11.736138 3.816361 2.702515 2.429632 4.572298 4.932481 0.000000 2.845289 8.918634 10.153243 2.728991 2.144358 4.211445 1.096485 2.151333 5.168806 6.588396 7.665124 10.026240 11.264981 2.696940 2.429697 3.037979 4.638260 4.585534 1.774070 0.000000 2.052632 8.143960 9.460563 2.979747 2.830911 3.884206 2.165942 1.095138 4.734345 5.931607 7.006965 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0.000000 9.874550 3.336351 2.630085 9.657305 10.934353 8.334525 11.958404 11.203420 7.106586 5.767318 4.596140 2.150212 1.099311 9.776556 11.362880 10.817146 8.399644 8.434108 12.797447 12.435721 11.163997 11.759006 7.303340 7.268841 5.863804 5.849003 4.774404 4.800886 1.802047 1.802902 0.000000 3.0175470 0.1904792 0.1857162 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= 161 161 161 161 161 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 5622 LenP2D= 18420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.88D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.397458429256 -616.510118335777 -0.112659906521 -616.600197531261 -0.090079195484 -616.002634692922 0.597562838339 -616.670021527786 -0.667386834864 -616.720371008267 -0.050349480482 -616.726840508565 -0.006469500298 -616.727159723801 -0.000319215236 -616.727179900392 -0.000020176591 -616.727181960677 -0.000002060284 -616.727236981543 -0.000055020866 -616.727237088047 -0.000000106504 -616.727237045234 0.000000042813 -616.727237121460 -0.000000076226 -616.727237124065 -0.000000002605 -616.727237124098 -0.000000000033 -616.727237124118 -0.000000000020 -616.727237124 17 6.147351632122e+02 -3.019444592706e+03 9.985339325690e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 983040000 MDV= 886866138 LenX= 886866138 LenY= 886838141 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11670072e+00 1.16561040e+00 1.24136148e-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 8 8 8 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 0.017881068 -0.020218709 0.006026331 0.009992752 0.019764322 0.010516575 -0.005868119 -0.039473631 -0.019856027 0.011692755 0.020932473 -0.007472116 -0.001682859 0.013240825 -0.000871811 0.005599281 -0.007562870 -0.001237856 -0.018461173 -0.001837981 -0.006691091 -0.015752995 -0.013120350 0.014089861 0.005303915 0.003082715 0.001982629 0.004925411 0.001779336 0.000353381 -0.031690897 -0.009023004 -0.006178927 0.022927216 0.027143126 0.014970124 0.007949122 -0.001741831 -0.000316067 0.002523394 0.001114481 -0.011344765 -0.000186367 0.004220694 -0.004336610 0.003348942 0.003932163 0.005205839 -0.003378420 0.001847874 0.006457332 0.000240997 0.006886702 -0.003930004 -0.005477306 0.001220995 0.002898761 -0.003232650 -0.001687323 -0.005589446 -0.003919119 -0.000079006 0.009889649 -0.002002854 -0.007559013 -0.001052541 -0.003745919 -0.005653968 0.002052686 -0.000163156 -0.002336122 -0.008007339 -0.000228091 -0.000001867 0.007068380 0.000952803 0.006068064 -0.004170729 0.000325235 -0.004607136 -0.006550941 -0.000063437 -0.007909994 0.000216720 -0.000789045 0.005866828 0.005850503 -0.000433249 0.008190107 0.001006970 0.003412765 -0.002477901 -0.000979470 0.039473631 0.009902931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.741144223751 -616.741331247628 -0.000187023877 -616.741330688217 0.000000559410 -616.741332193006 -0.000001504789 -616.741333036895 -0.000000843888 -616.741293314493 0.000039722401 -616.741293382652 -0.000000068159 -616.741293377165 0.000000005487 -616.741293408354 -0.000000031189 -616.741293413809 -0.000000005455 -616.741293414020 -0.000000000211 -616.741293414020 0.000000000000 -616.741293414 12 6.137050099236e+02 -2.990258571440e+03 9.847193513471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 983040000 MDV= 886866138 LenX= 886866138 LenY= 886838141 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= 13861 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 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 -18.797073 -18.753688 -18.747859 -10.023725 -9.946998 -9.943402 -9.936961 -9.904133 -9.903087 -9.902205 -9.895348 -9.893396 -9.890891 -0.998699 -0.921633 -0.919667 -0.732365 -0.712179 -0.698857 -0.674612 -0.634038 -0.578668 -0.537784 -0.523252 -0.509846 -0.497107 -0.449231 -0.437274 -0.432844 -0.426456 -0.408775 -0.401184 -0.388777 -0.377876 -0.367547 -0.361191 -0.352275 -0.346622 -0.339812 -0.327153 -0.313911 -0.306789 -0.303729 -0.294141 -0.291424 -0.285078 -0.280228 -0.256677 -0.249572 -0.219752 -0.190921 -0.038820 0.053409 0.064735 0.081310 0.085348 0.093326 0.104427 0.108632 0.109948 0.114746 0.129980 0.135800 0.139172 0.145439 0.149483 0.158369 0.161376 0.167141 0.174670 0.178047 0.181497 0.188885 0.201642 0.205080 0.209957 0.216806 0.221090 0.229878 0.240033 0.243266 0.244594 0.250161 0.259073 0.269068 0.273306 0.279027 0.284606 0.308519 0.309121 0.317421 0.326941 0.341511 0.342299 0.357068 0.367174 0.377549 0.384992 0.395080 0.411919 0.429161 0.431733 0.440234 0.458413 0.477682 0.484562 0.489880 0.501614 0.506088 0.527601 0.539755 0.559783 0.607952 0.651943 0.696824 0.712749 0.767219 0.835322 0.842253 0.860011 0.863951 0.868294 0.885105 0.901015 0.917010 0.940712 0.958857 0.961572 0.975193 0.995238 1.023302 1.030399 1.037284 1.053095 1.063654 1.072745 1.086221 1.101563 1.123916 1.142973 1.150682 1.160449 1.186025 1.207145 1.241283 1.266206 1.279981 1.309084 1.394945 1.509839 1.632810 1.709189 1.752266 22.373161 22.455030 22.509671 22.548780 22.592660 22.606291 22.614676 22.655004 22.666055 22.684656 41.506783 41.525395 41.556266 29.115979 29.117360 29.118221 15.958344 15.958971 15.959961 15.959641 15.954940 15.957609 15.956913 15.957160 15.957006 15.957969 2.487908 2.817168 2.359955 1.426003 1.593750 1.496796 1.489991 1.549120 1.597386 1.386278 1.400309 1.517755 1.678703 1.037392 1.051240 1.407545 1.324159 1.061386 1.830172 1.052080 1.355713 1.311658 1.296687 1.305678 1.331185 1.468747 1.416739 1.330534 1.382972 1.496358 1.530978 1.438875 1.269812 1.441866 2.087245 2.254499 2.434741 2.203050 2.263856 2.031616 1.838277 1.164307 1.449228 1.049636 1.251653 1.302288 1.065188 1.183364 1.389590 1.332136 1.216839 1.193552 1.273984 1.172628 1.247260 1.142561 1.139834 1.291695 1.260044 1.332600 1.897595 1.371607 1.226434 1.770449 1.406210 1.539915 1.473264 1.396565 1.419623 1.348017 1.383387 1.293348 1.423447 1.537241 1.201581 1.231396 1.310862 1.814956 1.365654 1.741624 2.053815 2.043227 1.836022 1.672051 2.599567 1.637907 1.944269 1.670740 2.536304 2.213971 1.945309 2.159029 2.669313 1.950259 2.978800 2.031555 2.090535 1.655491 1.762979 2.229737 2.483503 2.697057 2.150039 2.354565 2.793010 2.898311 2.710300 2.851479 2.946092 2.910267 2.926775 2.811830 2.851229 2.994836 3.008327 2.951800 3.055105 3.034324 2.877746 2.528465 2.542268 2.696973 2.674577 2.568205 2.723684 2.587434 2.644641 2.637492 2.743511 2.694947 2.746954 2.732055 2.758649 2.787348 2.860000 2.869636 2.913716 5.100681 5.091894 5.197034 57.405188 57.412097 57.409917 57.411927 57.404792 57.393497 57.392297 57.381488 57.377067 57.374057 105.849720 105.845205 105.845689 6.137050099236D+02 PT1488.700S Mon Jan 8 04:57:12 2018 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 O O O 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 -0.251653 -0.214685 -0.228452 -0.005559 -0.495666 -0.429603 -0.487989 -0.308448 -0.380775 -0.408727 -0.292537 0.264314 -0.764764 0.209724 0.239428 0.223729 0.214269 0.203616 0.238273 0.227170 0.197590 0.217285 0.236686 0.189387 0.217129 0.207697 0.223295 0.226968 0.245044 0.244389 0.242863 0.00000 -9.94340 -9.93696 -9.90413 -9.90309 -9.90221 -9.89535 -9.89340 -9.89089 -0.99870 -0.92163 -0.91967 -0.73237 -0.71218 -0.69886 -0.67461 -0.63404 -0.57867 -0.53778 -0.52325 -0.50985 -0.49711 -0.44923 -0.43727 -0.43284 -0.42646 -0.40877 -0.40118 -0.38878 -0.37788 -0.36755 -0.36119 -0.35228 -0.34662 -0.33981 -0.32715 -0.31391 -0.30679 -0.30373 -0.29414 -0.29142 -0.28508 -0.28023 -0.25668 -0.24957 -0.21975 -0.19092 -0.03882 0.05341 0.06473 0.08131 0.08535 0.09333 0.10443 0.10863 0.10995 0.11475 0.12998 0.13580 0.13917 0.14544 0.14948 0.15837 0.16138 0.16714 0.17467 0.17805 0.18150 0.18889 0.20164 0.20508 0.20996 0.21681 0.22109 0.22988 0.24003 0.24327 0.24459 0.25016 0.25907 0.26907 0.27331 0.27903 0.28461 0.30852 0.30912 0.31742 0.32694 0.34151 0.34230 0.35707 0.36717 0.37755 0.38499 0.39508 0.41192 0.42916 0.43173 0.44023 0.45841 0.47768 0.48456 0.48988 0.50161 0.50609 0.52760 0.53976 0.55978 0.60795 0.65194 0.69682 0.71275 0.76722 0.83532 0.84225 0.86001 0.86395 0.86829 0.88511 0.90102 0.91701 0.94071 0.95886 0.96157 0.97519 0.99524 1.02330 1.03040 1.03728 1.05309 1.06365 1.07274 1.08622 1.10156 1.12392 1.14297 1.15068 1.16045 1.18603 1.20714 1.24128 1.26621 1.27998 1.30908 1.39494 1.50984 1.63281 1.70919 1.75227 22.37316 22.45503 22.50967 22.54878 22.59266 22.60629 22.61468 22.65500 22.66605 22.68466 41.50678 41.52540 41.55627 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 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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 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85934 0.94796 0.91344 1.07690 1.10069 1.21810 0.32078 0.34162 0.36833 1.13243 0.85927 0.95340 0.89177 0.97837 1.20365 1.22933 0.15232 0.41509 0.44157 1.13254 0.85916 0.97686 0.85789 1.30938 1.03843 1.02655 0.44710 0.26690 0.33609 1.17451 0.81403 0.74467 0.55457 0.89852 0.73717 0.88910 0.01686 0.04538 0.12956 1.17430 0.81421 0.72562 0.63275 0.85031 0.89187 0.92176 0.07146 0.15002 0.24961 1.17431 0.81416 0.72788 0.61554 0.86116 0.88740 0.91135 0.05280 0.16359 0.20975 1.17430 0.81425 0.72784 0.61739 0.89407 0.85791 0.90979 0.15879 0.09931 0.20137 1.17445 0.81422 0.74753 0.60368 0.72841 0.94146 0.90277 0.07646 0.17399 0.13316 1.17428 0.81425 0.72208 0.62380 0.84925 0.90376 0.90776 0.05052 0.15997 0.16517 1.17427 0.81422 0.72432 0.61783 0.85653 0.89377 0.91914 0.05692 0.14516 0.19149 1.17444 0.81415 0.74807 0.62060 0.74391 0.90249 0.92812 0.02301 0.13944 0.18931 1.17469 0.81407 0.81357 0.21919 0.83352 0.82080 0.76844 0.05613 0.08572 0.12797 1.17417 0.81432 0.72694 0.71369 0.89627 0.92357 0.92435 0.17664 0.19958 0.20252 0.51826 0.27763 0.51372 0.25463 0.51380 0.26982 0.51198 0.27912 0.51194 0.28933 0.51259 0.26202 0.51394 0.26119 0.51600 0.29400 0.51668 0.26271 0.51063 0.25470 0.51314 0.30170 0.51225 0.27342 0.51244 0.28130 0.51284 0.25905 0.51288 0.25596 0.50336 0.24998 0.50350 0.25047 0.50568 0.25014 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 O O O 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 -0.279582 -0.257200 -0.250902 -0.004362 -0.481906 -0.417930 -0.455027 -0.296140 -0.370853 -0.393641 -0.283522 0.285909 -0.752039 0.204112 0.231653 0.216375 0.208895 0.198727 0.225396 0.224870 0.190000 0.220602 0.234666 0.185160 0.214328 0.206262 0.228110 0.231168 0.246661 0.246029 0.244182 0.00000 -1.12182005e+00 1.20200447e+00 3.12162156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8514 3.0552 0.7934 4.2537 -70.8901 -84.1920 -77.6476 6.3084 5.6563 -2.9683 6.6865 -6.6154 -0.0711 6.3084 5.6563 -2.9683 -39.5603 -2.1000 3.3678 -8.6221 53.7331 44.1512 -1.4123 -0.7292 3.4888 -8.0806 -6227.1334 -398.6708 -220.0373 297.2692 148.4570 16.3697 -9.7860 -12.2988 2.3621 -1263.5187 -1149.5983 -106.9424 -55.9418 0.1634 -0.0521 0 -616.7412934 8.637E-9 3.86E-5 4.9712155,-4.9183884,-0.052827,4.6901304,4.2053277,-2.206823 C01 [X(C10H18O3)] -1.1218201 1.2020045 0.3121622 @ 0.000070814 0.000043066 -0.000059038 -0.000043850 0.000061508 -0.000038076 -0.000019506 0.000123764 0.000065767 -0.000054058 -0.000068664 0.000019509 0.000027901 0.000002788 0.000065312 0.000010209 0.000022210 -0.000003419 0.000070511 -0.000060553 -0.000057023 -0.000081556 0.000051103 0.000042659 -0.000025231 0.000000095 -0.000002101 -0.000002059 -0.000037907 -0.000016348 0.000024953 -0.000026898 0.000021356 0.000075145 -0.000198066 -0.000047842 -0.000045378 0.000024985 -0.000010462 0.000013317 0.000003837 0.000016929 -0.000005814 0.000002913 -0.000017866 -0.000017430 0.000016322 -0.000032886 0.000002463 -0.000004878 0.000006444 0.000000064 -0.000006421 0.000005721 -0.000014463 0.000009887 0.000026284 -0.000033785 0.000030675 0.000030100 0.000005460 -0.000025048 -0.000015277 -0.000003944 -0.000008428 -0.000009657 0.000005285 0.000001156 -0.000000505 0.000006273 0.000013402 0.000002543 -0.000002016 0.000006822 0.000006595 0.000008471 0.000012327 0.000007037 -0.000018686 0.000019740 -0.000006488 -0.000002236 0.000005192 -0.000002951 0.000016767 -0.000016195 0.000001925 0.000015529 -0.000002874 0.000000279 0.000016846 0.000004137 0.000001477 168.10519999999997 AuxInfo=1/0/N:13,9,10,7,6,5,11,8,12,4,3,2,1/CRV:9.3,11.1/rA:31OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;s2s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000227184 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:13,9,10,7,6,5,11,8,12,4,3,2,1/CRV:9.3,11.1/rA:31OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;s2s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-975.inp" -scrdir="/scratch/" chk=000227184-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 000227184 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 16 16 16 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 15.9949146 15.9949146 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 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 (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 0.000038 0.141488 0.030921 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.108967e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.0929194725 166 384 166 51 51 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 31 31 31 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 0 168.10519999999997 AuxInfo=1/0/N:13,9,10,7,6,5,11,8,12,4,3,2,1/CRV:9.3,11.1/rA:31OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;s2s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.655039 0.000000 7.863131 2.331376 0.000000 1.499681 6.346808 7.765356 0.000000 2.431906 7.598834 9.193260 1.549427 0.000000 2.476266 4.999215 6.666379 1.536390 2.600030 0.000000 2.408582 8.647871 10.072504 2.433731 1.549668 3.772402 0.000000 1.482271 7.976774 9.271657 2.422538 2.398320 3.563047 1.541902 0.000000 3.014211 3.827820 5.223252 2.567297 3.971380 1.543923 4.926405 4.404089 0.000000 4.402573 2.432166 4.249438 3.942345 5.167050 2.567406 6.247588 5.702643 1.545744 0.000000 5.358215 1.495291 2.755724 5.109454 6.480096 3.922342 7.438362 6.750190 2.542491 1.528301 0.000000 7.762839 1.398508 1.252332 7.550037 8.874985 6.283545 9.864578 9.122942 4.987237 3.732655 2.456217 0.000000 9.009463 2.393133 2.473691 8.738075 9.963273 7.367025 11.024425 10.311211 6.218776 4.808946 3.782978 1.514461 0.000000 2.101599 6.539977 7.733686 1.110956 2.199914 2.179295 2.933001 3.093503 2.771152 4.235748 5.211325 7.648215 8.915994 0.000000 3.353193 8.050637 9.640948 2.215285 1.103193 3.147187 2.224855 3.380125 4.488823 5.645553 6.952551 9.320809 10.393841 2.425229 0.000000 2.954808 7.497420 9.289292 2.189358 1.107041 2.661598 2.192490 2.805894 4.168371 5.111477 6.537919 8.834715 9.799834 3.075462 1.790414 0.000000 2.695612 5.098570 6.939832 2.159102 2.828242 1.108538 3.879869 3.505971 2.183694 2.782344 4.211872 6.432568 7.390682 3.083272 3.569669 2.485114 0.000000 3.432703 5.149130 6.938882 2.165649 2.817627 1.110596 4.247187 4.381678 2.186349 2.831020 4.235701 6.461362 7.440911 2.555800 3.002659 2.796508 1.785082 0.000000 3.369434 9.482057 11.011590 3.410340 2.226050 4.595737 1.103655 2.216136 5.858674 7.084121 8.344617 10.737622 11.834033 3.985270 2.743557 2.467505 4.519662 4.986787 0.000000 2.840090 9.150983 10.408498 2.842313 2.194441 4.339765 1.105322 2.187227 5.337769 6.769204 7.853609 10.307595 11.542821 2.925338 2.472919 3.093285 4.670742 4.759969 1.793257 0.000000 2.130585 7.974387 9.409147 3.004804 2.841871 3.778426 2.199394 1.110508 4.681794 5.771644 6.881340 9.155472 10.242107 3.895251 3.906756 2.812597 3.382910 4.610432 2.460834 3.093201 0.000000 2.096842 8.618019 9.703380 3.280905 3.371920 4.478739 2.230155 1.103497 5.094890 6.442739 7.330765 9.674026 10.923127 3.718262 4.245706 3.881789 4.486899 5.347932 2.777905 2.457485 1.803318 0.000000 2.604300 4.153836 5.264972 2.754992 4.222294 2.164829 4.856018 4.019170 1.106937 2.191352 2.797200 5.179641 6.481428 3.019730 4.916748 4.471609 2.540324 3.088028 5.802474 5.257354 4.280702 4.538800 0.000000 3.425445 4.139864 5.208395 2.821482 4.263812 2.178619 5.216145 4.860738 1.110298 2.186439 2.770596 5.145440 6.460607 2.568461 4.572396 4.678604 3.096963 2.516999 6.227341 5.413116 5.345019 5.458853 1.777986 0.000000 4.513059 2.641785 4.652942 4.226531 5.296457 2.814093 6.311141 5.652895 2.185272 1.107107 2.161037 3.977475 4.853971 4.764630 5.908934 5.040028 2.572600 3.193040 7.035999 6.981279 5.508008 6.426065 2.537713 3.102311 0.000000 5.024751 2.647973 4.626925 4.255472 5.305929 2.804348 6.573678 6.266731 2.189944 1.107606 2.161346 3.965415 4.851288 4.483863 5.600354 5.194731 3.097806 2.614117 7.367966 7.084543 6.354764 7.098235 3.108088 2.553365 1.779198 0.000000 5.671344 2.123401 2.676547 5.308127 6.724334 4.267410 7.701013 7.126009 2.837300 2.201126 1.105948 2.700913 4.100522 5.176939 7.065245 6.927839 4.796415 4.459272 8.672322 7.976572 7.412086 7.661224 3.193350 2.610080 3.101801 2.535806 0.000000 5.212605 2.122917 2.726465 5.277885 6.710752 4.268813 7.469712 6.581898 2.827331 2.199623 1.105881 2.726259 4.112397 5.415641 7.307847 6.807122 4.469500 4.819913 8.383853 7.876581 6.689459 7.030935 2.629293 3.144918 2.537806 3.101324 1.789768 0.000000 9.003813 2.664272 3.177653 8.817081 9.976502 7.415535 10.997218 10.218813 6.371453 4.920322 4.079894 2.158818 1.103842 9.126243 10.487278 9.712414 7.274186 7.552847 11.741148 11.602658 10.032875 10.843787 6.562190 6.789731 4.712980 5.044897 4.646373 4.290594 0.000000 9.252283 2.653457 3.186885 8.805733 9.947847 7.379968 11.121613 10.547461 6.354067 4.892796 4.074928 2.159717 1.103700 8.964871 10.282039 9.751951 7.436929 7.288668 11.909874 11.642364 10.492775 11.238265 6.791884 6.546994 5.000153 4.682115 4.297101 4.652044 1.777594 0.000000 9.874550 3.336351 2.630084 9.657304 10.934353 8.334525 11.958403 11.203420 7.106585 5.767318 4.596139 2.150211 1.099311 9.776555 11.362879 10.817146 8.399644 8.434107 12.797446 12.435720 11.163997 11.759005 7.303340 7.268841 5.863804 5.849002 4.774403 4.800886 1.802047 1.802902 0.000000 C10H18O3 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 0 168.10519999999997 AuxInfo=1/0/N:13,9,10,7,6,5,11,8,12,4,3,2,1/CRV:9.3,11.1/rA:31OOO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s1s7;s6;s9;s2s10;s2s3;s12;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0175468 0.1904792 0.1857162 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= 6555 NPrTT= 32712 LenC2= 5622 LenP2D= 18420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.88D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 160 160 160 160 160 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -616.430439494081 -616.531875352764 -0.101435858684 -616.588922570493 -0.057047217728 -616.137997457471 0.450925113021 -616.702883536951 -0.564886079479 -616.738344116292 -0.035460579341 -616.741245017311 -0.002900901020 -616.741323406142 -0.000078388831 -616.741333861749 -0.000010455606 -616.741294532855 0.000039328894 -616.741294582955 -0.000000050100 -616.741294584069 -0.000000001114 -616.741294628028 -0.000000043960 -616.741294634984 -0.000000006956 -616.741294635215 -0.000000000231 -616.741294635235 -0.000000000020 -616.741294635 16 6.137050038112e+02 -2.990258587701e+03 9.847193697818e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408335. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.11D-15 1.04D-09 XBig12= 1.12D+02 3.50D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.11D-15 1.04D-09 XBig12= 2.04D+01 1.20D+00. 93 vectors produced by pass 2 Test12= 6.11D-15 1.04D-09 XBig12= 5.84D-02 3.22D-02. 93 vectors produced by pass 3 Test12= 6.11D-15 1.04D-09 XBig12= 1.37D-05 4.89D-04. 42 vectors produced by pass 4 Test12= 6.11D-15 1.04D-09 XBig12= 7.40D-10 3.25D-06. 3 vectors produced by pass 5 Test12= 6.11D-15 1.04D-09 XBig12= 9.00D-14 3.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.658 0.859 103.559 1.037 -2.528 94.873 187.656 -6.557 184.209 6.673 -13.823 163.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1067.400S Mon Jan 8 05:01:52 2018 -18.79707 -18.75369 -18.74786 -10.02372 -9.94700 -9.94340 -9.93696 -9.90413 -9.90309 -9.90221 -9.89535 -9.89340 -9.89089 -0.99870 -0.92163 -0.91967 -0.73237 -0.71218 -0.69886 -0.67461 -0.63404 -0.57867 -0.53778 -0.52325 -0.50985 -0.49711 -0.44923 -0.43727 -0.43284 -0.42646 -0.40877 -0.40118 -0.38878 -0.37788 -0.36755 -0.36119 -0.35228 -0.34662 -0.33981 -0.32715 -0.31391 -0.30679 -0.30373 -0.29414 -0.29142 -0.28508 -0.28023 -0.25668 -0.24957 -0.21975 -0.19092 -0.03882 0.05341 0.06474 0.08131 0.08535 0.09333 0.10443 0.10863 0.10995 0.11475 0.12998 0.13580 0.13917 0.14544 0.14948 0.15837 0.16138 0.16714 0.17467 0.17805 0.18150 0.18889 0.20164 0.20508 0.20996 0.21681 0.22109 0.22988 0.24003 0.24327 0.24459 0.25016 0.25907 0.26907 0.27331 0.27903 0.28460 0.30852 0.30912 0.31742 0.32695 0.34151 0.34230 0.35707 0.36718 0.37755 0.38499 0.39508 0.41192 0.42916 0.43173 0.44023 0.45841 0.47768 0.48456 0.48988 0.50161 0.50609 0.52760 0.53975 0.55978 0.60795 0.65194 0.69682 0.71275 0.76722 0.83532 0.84225 0.86001 0.86395 0.86829 0.88510 0.90101 0.91701 0.94071 0.95886 0.96157 0.97519 0.99524 1.02330 1.03040 1.03728 1.05309 1.06366 1.07275 1.08622 1.10156 1.12392 1.14297 1.15068 1.16045 1.18603 1.20714 1.24128 1.26620 1.27998 1.30908 1.39495 1.50984 1.63281 1.70919 1.75227 22.37316 22.45503 22.50967 22.54878 22.59266 22.60629 22.61468 22.65500 22.66605 22.68466 41.50678 41.52540 41.55627 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 O O O 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 -0.279596 -0.257199 -0.250902 -0.004342 -0.481935 -0.417931 -0.455014 -0.296124 -0.370849 -0.393640 -0.283529 0.285911 -0.752041 0.204108 0.231658 0.216380 0.208897 0.198725 0.225392 0.224870 0.189993 0.220597 0.234664 0.185159 0.214329 0.206262 0.228113 0.231169 0.246661 0.246029 0.244182 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.279596 -0.257199 -0.250902 0.199766 -0.033898 -0.010308 -0.004751 0.114467 0.048975 0.026950 0.175754 0.285911 -0.015169 0.00000 1.11453916e+00 -1.21052372e+00 3.05277865e-01 1.52657750e+02 8.58910136e-01 1.03558645e+02 1.03670061e+00 -2.52750642e+00 9.48732255e+01 -8.7422 -3.6348 0.0005 0.0006 0.0009 6.2825 13.7356 24.2072 27.0617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.3153 24.1375 26.7142 43.3222 55.4041 67.1500 112.3511 129.0820 139.5839 189.4762 193.6879 227.8870 270.1736 366.3834 383.6667 467.0358 476.9570 566.6025 568.5546 613.3372 637.7889 726.8732 757.2950 802.6100 831.7918 855.5381 879.6064 903.4139 919.5272 924.2811 935.5439 1001.5718 1005.4864 1019.0444 1033.6145 1041.2867 1046.7926 1074.8327 1092.7198 1112.5036 1138.8421 1147.2602 1167.2735 1170.1136 1207.9424 1217.3603 1236.4130 1244.9878 1273.7811 1279.5123 1292.4133 1301.6174 1310.1350 1314.0381 1338.8761 1347.2450 1366.8382 1372.2377 1382.3855 1444.6624 1453.5061 1455.0467 1461.4721 1468.6339 1469.2888 1474.6235 1487.9463 1491.0760 1648.3306 2954.3016 2958.0167 2960.5814 2967.5175 2986.7810 2997.6826 3001.2497 3007.4524 3011.0032 3016.2718 3031.0780 3050.7643 3061.0899 3073.2962 3075.5689 3087.7013 3095.7891 3142.8666 1.1704 4.1481 3.0706 3.8649 3.8706 2.9530 2.1777 2.3435 3.1871 2.8181 4.9935 2.2253 2.5185 3.6187 3.3409 2.5737 3.1586 2.9902 1.9978 4.6374 3.5837 1.4025 1.5466 1.4996 6.1433 2.0452 1.4006 2.0923 1.5333 2.5100 4.9411 2.1180 2.3027 2.5539 2.8856 1.6693 2.1629 2.3784 2.2833 2.0173 1.7487 1.5156 1.3488 1.4752 3.6005 1.3358 1.2610 1.2901 1.2708 1.1370 1.1196 1.2660 1.2188 1.3236 1.3011 1.3729 1.6664 1.4667 1.3275 1.0865 1.0636 1.0474 1.0912 1.0759 1.0975 1.0860 1.0953 1.0926 9.1677 1.0794 1.0725 1.0606 1.0644 1.0604 1.0634 1.0570 1.0367 1.0622 1.0936 1.1014 1.1039 1.0969 1.1004 1.1074 1.1056 1.0974 1.1010 0.0000 0.0014 0.0013 0.0043 0.0070 0.0078 0.0162 0.0230 0.0366 0.0596 0.1104 0.0681 0.1083 0.2862 0.2898 0.3308 0.4234 0.5656 0.3805 1.0278 0.8589 0.4366 0.5226 0.5692 2.5043 0.8820 0.6385 1.0061 0.7639 1.2634 2.5480 1.2518 1.3716 1.5625 1.8164 1.0664 1.3964 1.6189 1.6063 1.4710 1.3363 1.1753 1.0828 1.1900 3.0953 1.1663 1.1357 1.1782 1.2148 1.0967 1.1018 1.2637 1.2325 1.3466 1.3742 1.4681 1.8343 1.6273 1.4947 1.3360 1.3240 1.3066 1.3731 1.3673 1.3959 1.3914 1.4287 1.4312 14.6757 5.5505 5.5288 5.4772 5.5228 5.5733 5.6302 5.6098 5.5245 5.6736 5.8619 5.9622 6.0535 6.0556 6.1237 6.1718 6.2103 6.1968 6.4074 0.8420 1.2754 0.3309 2.8184 0.8341 1.7202 1.8986 1.7560 2.0495 6.1024 3.1303 2.5157 3.6246 14.3643 1.6936 1.4412 0.0086 2.6935 1.3092 5.2919 1.8627 3.6140 13.1897 4.3729 18.9100 14.7729 2.9289 13.9912 7.0851 7.9087 26.5735 116.7371 43.4668 15.5935 0.8915 8.5816 52.6185 17.4951 10.1744 1.8343 2.5617 0.9008 2.6640 8.6003 377.0311 1.1635 8.9674 5.1408 1.8266 1.5415 2.1543 11.9161 1.4964 1.2788 1.9856 7.1919 2.0799 11.0741 42.3106 2.8026 28.5869 17.9694 9.9087 0.4370 10.9638 0.5791 17.7495 2.2635 202.6107 86.2020 25.9346 16.4807 30.0491 20.6474 33.0734 30.7065 4.9572 28.3602 22.4466 5.5037 22.8461 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