Gaussian 09 GINC-KIMIK2075 CBGUSER 000225871 EM64L-G09RevD.01 9-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 216.1479999999999 0 1 AuxInfo=1/0/N:15,16,17,10,11,9,13,5,14,6,7,8,4,12,2,3,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.1,16.1/rA:35OO1O1CCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5s7;s7;s6;s9;s1s3;s12;s13;s11;s14;s14;s4;s5;s5;s9;s9;s10;s10;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28882.inp" -scrdir="/scratch/" chk=000225871.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 17 4 12 8 12 5 6 18 8 19 20 7 10 8 9 11 21 22 23 24 25 15 26 13 14 27 16 17 28 29 30 31 32 33 34 35 1.4572 1.3886 1.204 1.2153 1.5351 1.5307 1.1103 1.528 1.1024 1.1103 1.35 1.4739 1.4988 1.4881 1.5031 1.1122 1.1185 1.1041 1.1022 1.1024 1.3312 1.092 1.4565 1.3503 1.0953 1.4947 1.4878 1.0801 1.0796 1.0995 1.0994 1.1017 1.1088 1.101 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 1 1 1 5 5 6 4 4 4 8 8 19 4 4 7 6 6 8 2 2 5 7 7 7 11 11 21 6 6 6 23 23 24 9 9 15 1 1 3 12 12 14 13 13 16 11 11 28 14 14 14 30 30 31 14 14 14 33 33 34 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 5 6 18 6 18 18 8 19 20 19 20 20 7 10 10 8 9 9 5 7 7 11 21 22 21 22 22 23 24 25 24 25 25 15 26 26 3 13 13 14 27 27 16 17 17 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 117.9552 105.0192 109.5743 109.2493 105.4236 114.5504 112.6607 105.2333 113.1605 111.0195 111.55 110.4712 105.5105 111.2226 120.2462 128.5284 110.6808 128.7394 120.577 125.2113 127.4346 107.3537 111.9824 109.5654 109.7977 111.4589 108.5894 105.2157 112.5023 111.8572 110.8689 107.837 106.7823 106.6801 123.5952 114.5031 121.8963 120.1286 108.535 131.3356 124.638 114.1369 121.2245 120.388 124.1386 115.4734 123.125 124.0492 112.8241 112.0943 113.1854 110.6494 106.9941 106.8381 106.7141 112.7373 111.0677 112.608 105.7539 107.0363 107.2255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 4 4 1 1 1 6 6 6 18 18 18 1 1 5 5 18 18 4 4 19 19 20 20 4 4 10 10 4 4 4 7 7 7 6 6 9 9 6 6 6 8 8 8 7 7 21 21 22 22 9 9 26 26 1 1 3 3 12 12 27 27 13 13 13 17 17 17 13 13 13 16 16 16 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 5 6 18 3 13 8 19 20 8 19 20 8 19 20 7 10 7 10 7 10 2 7 2 7 2 7 8 9 8 9 23 24 25 23 24 25 2 5 2 5 11 21 22 11 21 22 15 26 15 26 15 26 28 29 28 29 14 27 14 27 16 17 16 17 30 31 32 30 31 32 33 34 35 33 34 35 -154.0784 93.113 -30.7554 -0.7611 178.9636 -118.4818 119.4754 1.0529 -2.7689 -124.8118 116.7658 121.662 -0.3808 -118.8033 115.4653 -65.0844 2.92 -177.6297 -122.6895 56.7608 -177.9609 1.8489 -54.8809 124.9289 62.1405 -118.0497 -1.795 178.8164 178.812 -0.5766 -19.6879 -141.2488 99.8109 159.6571 38.0962 -80.8441 179.7267 -0.0775 -0.8272 179.3685 -63.9405 60.2646 175.3501 116.7238 -119.0711 -3.9855 135.6421 -45.186 12.5004 -168.3278 -102.9501 76.2217 178.635 -0.8608 -0.4774 -179.9732 -179.8285 -0.1019 -0.1456 179.581 178.9598 -1.0156 -0.7485 179.2761 138.1557 17.0234 -102.696 -41.8669 -162.9992 77.2814 15.9077 -102.5758 137.1474 -164.0687 77.4477 -42.829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8424 LenP2D= 27161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 9.17D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00212 0.00350 0.00613 0.00817 0.00916 0.00921 0.00990 0.01194 0.01324 0.01406 0.01577 0.01678 0.01933 0.02080 0.02721 0.02744 0.03003 0.03035 0.04258 0.04582 0.05041 0.05584 0.06143 0.06302 0.06644 0.07032 0.07070 0.07171 0.07306 0.07426 0.07552 0.07750 0.08276 0.09679 0.10085 0.13373 0.13750 0.14817 0.15962 0.15994 0.15997 0.16001 0.16002 0.16004 0.16008 0.16015 0.16040 0.16060 0.16137 0.16162 0.21538 0.21906 0.22112 0.23402 0.23975 0.24727 0.24862 0.24965 0.25020 0.25281 0.25648 0.28204 0.28688 0.28875 0.30947 0.31738 0.31863 0.32192 0.32378 0.32397 0.32699 0.32939 0.32974 0.33268 0.33430 0.33459 0.33485 0.33554 0.33592 0.33711 0.33733 0.33829 0.33897 0.34128 0.34159 0.34599 0.35363 0.35633 0.36052 0.37840 0.38503 0.41758 0.50681 0.53037 0.59291 0.60596 0.86938 0.99335 RFO step: Lambda=-1.95693114D-08. 1 2 3 0.00125362 0.00000175 0.00000000 0.00000168 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.83058 2.67729 2.38388 2.38165 2.90686 2.88803 2.09129 2.90847 2.08425 2.08689 2.59782 2.83444 2.81608 2.86359 2.87548 2.09033 2.09535 2.09131 2.08063 2.09338 2.56348 2.07900 2.78553 2.59387 2.07002 2.86545 2.85961 2.07041 2.07448 2.09321 2.08351 2.09316 2.07609 2.09358 2.09412 2.03910 1.91075 1.92152 1.86527 1.84388 1.99062 1.93213 1.82545 1.98584 1.92698 1.93365 1.91387 1.87777 1.94301 2.10078 2.23933 1.91552 2.25189 2.11576 2.19769 2.19605 1.88944 1.97037 1.93545 1.86537 1.91125 1.90128 1.87705 1.93004 1.95700 1.92370 1.89899 1.85271 1.89811 2.18233 2.01422 2.08655 2.12956 1.89549 2.25813 2.20549 1.99172 2.08598 2.08754 2.18003 2.01561 2.12160 2.12335 2.03817 1.92779 1.96333 1.92813 1.89255 1.85617 1.89221 1.96080 1.91861 1.91646 1.90795 1.90244 1.85447 -2.42849 1.83495 -0.26445 -0.02547 3.11694 -2.18147 1.98932 -0.12396 -0.11285 -2.22524 1.94466 2.01308 -0.09931 -2.21259 2.15774 -0.99518 0.09631 -3.05662 -2.06689 1.06337 -3.04737 0.09645 -0.90076 2.24307 1.16937 -1.96999 -0.03549 3.09930 3.11856 -0.02984 -0.87535 -2.99815 1.16783 2.25280 0.12999 -1.98722 3.10339 -0.04044 -0.03203 3.10734 -1.24684 0.90532 2.94630 1.88726 -2.24376 -0.20278 2.20948 -0.94612 0.04396 -3.11164 -2.00447 1.12312 3.12100 -0.00750 -0.00605 -3.13456 -3.13571 0.00467 0.00678 -3.13603 -3.14069 0.00335 0.00217 -3.13697 2.11410 -0.00320 -2.12032 -1.02972 3.13616 1.01905 -0.02754 -2.15632 2.09268 3.11641 0.98763 -1.04656 -0.00003 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00008 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00004 -0.00004 -0.00006 -0.00002 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00010 -0.00007 -0.00001 0.00001 -0.00003 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-0.00146 -0.00127 -0.00153 -0.00147 2.83049 2.67741 2.38385 2.38161 2.90689 2.88803 2.09132 2.90850 2.08428 2.08685 2.59778 2.83442 2.81614 2.86357 2.87548 2.09034 2.09535 2.09135 2.08060 2.09336 2.56348 2.07900 2.78550 2.59388 2.07001 2.86546 2.85962 2.07040 2.07446 2.09319 2.08350 2.09316 2.07608 2.09357 2.09412 2.03912 1.91087 1.92141 1.86527 1.84387 1.99058 1.93216 1.82548 1.98568 1.92717 1.93348 1.91404 1.87774 1.94307 2.10066 2.23939 1.91550 2.25195 2.11572 2.19770 2.19604 1.88945 1.97040 1.93545 1.86539 1.91121 1.90129 1.87702 1.92996 1.95709 1.92366 1.89888 1.85268 1.89829 2.18232 2.01424 2.08654 2.12953 1.89544 2.25822 2.20549 1.99167 2.08602 2.08754 2.18000 2.01564 2.12159 2.12337 2.03815 1.92783 1.96330 1.92809 1.89257 1.85620 1.89219 1.96078 1.91864 1.91641 1.90814 1.90232 1.85443 -2.42729 1.83616 -0.26322 -0.02559 3.11685 -2.18090 1.99018 -0.12309 -0.11234 -2.22444 1.94547 2.01360 -0.09851 -2.21178 2.15745 -0.99539 0.09593 -3.05691 -2.06724 1.06311 -3.04774 0.09598 -0.90140 2.24231 1.16869 -1.97078 -0.03542 3.09948 3.11855 -0.02975 -0.87898 -3.00165 1.16407 2.24926 0.12659 -1.99087 3.10354 -0.04017 -0.03197 3.10750 -1.24681 0.90534 2.94629 1.88741 -2.24363 -0.20267 2.21023 -0.94539 0.04471 -3.11091 -2.00366 1.12390 3.12095 -0.00765 -0.00607 -3.13467 -3.13660 0.00398 0.00592 -3.13668 -3.14058 0.00345 0.00207 -3.13708 2.11429 -0.00306 -2.12010 -1.02953 3.13631 1.01927 -0.02881 -2.15784 2.09121 3.11513 0.98611 -1.04803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.007041 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.240273e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 16 17 17 17 4 12 8 12 5 6 18 8 19 20 7 10 8 9 11 21 22 23 24 25 15 26 13 14 27 16 17 28 29 30 31 32 33 34 35 1.4979 1.4168 1.2615 1.2603 1.5382 1.5283 1.1067 1.5391 1.1029 1.1043 1.3747 1.4999 1.4902 1.5153 1.5216 1.1062 1.1088 1.1067 1.101 1.1078 1.3565 1.1002 1.474 1.3726 1.0954 1.5163 1.5132 1.0956 1.0978 1.1077 1.1025 1.1077 1.0986 1.1079 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 1 1 1 5 5 6 4 4 4 8 8 19 4 4 7 6 6 8 2 2 5 7 7 7 11 11 21 6 6 6 23 23 24 9 9 15 1 1 3 12 12 14 13 13 16 11 11 28 14 14 14 30 30 31 14 14 14 33 33 34 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 5 6 18 6 18 18 8 19 20 19 20 20 7 10 10 8 9 9 5 7 7 11 21 22 21 22 22 23 24 25 24 25 25 15 26 26 3 13 13 14 27 27 16 17 17 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.8316 109.4781 110.0948 106.872 105.6467 114.0539 110.7029 104.5907 113.7804 110.4079 110.7902 109.6569 107.5881 111.3263 120.3658 128.3041 109.7511 129.0236 121.2242 125.9186 125.8241 108.2572 112.8937 110.8929 106.8776 109.5065 108.9355 107.547 110.5832 112.1278 110.22 108.8044 106.1525 108.7536 125.0384 115.4064 119.5504 122.0148 108.6036 129.3816 126.3652 114.1172 119.5176 119.607 124.9067 115.4862 121.5587 121.6589 116.7784 110.454 112.4906 110.4736 108.435 106.351 108.4157 112.3456 109.9281 109.805 109.3175 109.0018 106.2533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 4 4 1 1 1 6 6 6 18 18 18 1 1 5 5 18 18 4 4 19 19 20 20 4 4 10 10 4 4 4 7 7 7 6 6 9 9 6 6 6 8 8 8 7 7 21 21 22 22 9 9 26 26 1 1 3 3 12 12 27 27 13 13 13 17 17 17 13 13 13 16 16 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 4 4 4 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 5 6 18 3 13 8 19 20 8 19 20 8 19 20 7 10 7 10 7 10 2 7 2 7 2 7 8 9 8 9 23 24 25 23 24 25 2 5 2 5 11 21 22 11 21 22 15 26 15 26 15 26 28 29 28 29 14 27 14 27 16 17 16 17 30 31 32 30 31 32 33 34 35 33 34 -139.1423 105.1351 -15.1517 -1.4594 178.5873 -124.989 113.9797 -7.1023 -6.4656 -127.4969 111.4211 115.3412 -5.6902 -126.7722 123.6296 -57.0195 5.5179 -175.1312 -118.424 60.9269 -174.6015 5.5264 -51.6096 128.5182 66.9999 -112.8722 -2.0335 177.5767 178.6802 -1.7096 -50.1536 -171.7814 66.9115 129.0759 7.448 -113.859 177.8109 -2.3169 -1.835 178.0373 -71.439 51.8712 168.8104 108.132 -128.5578 -11.6186 126.594 -54.2084 2.5187 -178.2837 -114.8475 64.3502 178.8201 -0.4299 -0.3468 -179.5968 -179.6629 0.2674 0.3884 -179.6814 -179.9486 0.1918 0.1246 -179.7351 121.1291 -0.1836 -121.4854 -58.9984 179.6889 58.3871 -1.5782 -123.5479 119.9015 178.557 56.5873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:15,16,17,10,11,9,13,5,14,6,7,8,4,12,2,3,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.1,16.1/rA:35OO1O1CCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5s7;s7;s6;s9;s1s3;s12;s13;s11;s14;s14;s4;s5;s5;s9;s9;s10;s10;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.475013 0.000000 2.258157 6.282159 0.000000 1.457172 3.601062 2.692111 0.000000 2.374728 2.430245 4.100089 1.535124 0.000000 2.441491 3.500606 3.377458 1.530682 2.439152 0.000000 3.352997 2.426852 4.678314 2.379434 2.438722 1.350042 0.000000 3.389572 1.203992 5.102679 2.433969 1.528043 2.344791 1.498757 0.000000 4.721053 3.005256 5.915817 3.838464 3.854540 2.559531 1.488050 2.594144 0.000000 3.107736 4.901779 3.175221 2.605406 3.842655 1.473884 2.544377 3.788663 3.199349 0.000000 5.600263 4.037151 6.328663 4.523389 4.747874 3.185279 2.479513 3.624737 1.503076 3.425453 0.000000 1.388590 5.815509 1.215306 2.438978 3.640575 3.262806 4.429997 4.686836 5.717190 3.361174 6.408432 0.000000 2.309838 6.692181 2.436489 3.680035 4.617683 4.443878 5.488652 5.655210 6.706286 4.498433 7.556474 1.456486 0.000000 3.605173 8.031935 3.033157 4.892933 5.919730 5.593768 6.720718 6.975111 7.887391 5.400919 8.646972 2.486037 1.350305 0.000000 6.530984 5.300279 7.030050 5.575671 5.976269 4.126130 3.625322 4.889825 2.499134 3.932668 1.331214 7.185297 8.281108 9.267522 0.000000 4.758079 9.005277 4.518001 6.149262 7.004701 6.836546 7.860135 8.032691 8.977020 6.689216 9.856354 3.846839 2.469716 1.494727 10.456752 0.000000 4.367359 8.824522 2.950402 5.397412 6.627321 6.024746 7.286914 7.692055 8.425562 5.572144 8.956970 3.013382 2.508365 1.487834 9.481567 2.522069 0.000000 2.103058 4.355444 2.345210 1.110288 2.237344 2.210265 3.164629 3.241431 4.555793 2.921552 4.943870 2.552430 3.945021 4.988940 5.956565 6.356711 5.222313 0.000000 3.149172 2.785806 4.534151 2.214327 1.102443 3.249118 3.231414 2.188111 4.576978 4.596994 5.267299 4.242371 5.271395 6.508572 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6.764774 5.798413 7.536398 5.916975 6.421907 4.412016 3.997502 5.344132 2.823564 4.025504 2.146737 7.517684 8.513983 9.564309 1.097767 10.640126 9.969459 6.307455 7.117300 7.108206 2.481883 3.525046 4.596431 2.994533 4.679208 3.115231 8.532319 1.867943 0.000000 5.516200 10.113849 5.135932 6.915545 7.932547 7.509080 8.680667 8.993796 9.788833 7.106602 10.633019 4.557978 3.232081 2.167972 11.065586 1.107678 2.829910 7.035790 8.504388 7.578300 9.504864 10.511219 7.043971 7.964812 6.197991 11.080376 3.464169 11.820555 10.829648 0.000000 4.702527 9.027050 5.016318 6.192472 6.932054 6.916491 7.922566 8.015591 9.088343 6.842478 10.116553 4.094860 2.622061 2.189503 10.719126 1.102548 3.520050 6.508701 7.525989 6.379712 8.854536 9.662119 6.982059 7.748032 5.961951 10.540932 2.337157 11.567836 10.523740 1.793032 0.000000 5.516832 10.019421 5.139781 6.907894 7.710161 7.820713 8.937750 8.969259 10.211209 7.717545 11.097837 4.560292 3.234313 2.168201 11.709495 1.107653 2.825634 6.954382 8.103504 7.262123 10.092346 10.839037 7.615243 8.697560 6.947633 11.404752 3.466608 12.464546 11.612338 1.773317 1.792793 0.000000 4.116911 8.568910 2.221754 4.931523 6.181430 5.727660 7.053524 7.361304 8.309998 5.366023 8.741903 2.701847 2.718766 2.181969 9.231627 3.515789 1.098618 4.467283 6.428682 6.312922 8.378240 9.148681 4.789192 6.352519 4.969190 8.891761 3.807099 9.753267 9.324019 3.830537 4.357832 3.839462 0.000000 5.244214 9.891032 3.784241 6.295432 7.565128 6.908911 8.244966 8.671747 9.395325 6.332650 9.905949 3.897812 3.287925 2.158731 10.264364 2.802984 1.107875 6.019115 7.955013 7.556555 9.276178 10.260962 5.872874 7.221320 5.683436 10.203796 4.183940 10.828553 10.186378 2.617474 3.819797 3.146286 1.799892 0.000000 5.205111 9.747308 3.746875 6.241154 7.285806 7.201228 8.468937 8.599429 9.788691 6.969646 10.355451 3.862413 3.267344 2.157375 10.909331 2.826567 1.108159 5.875823 7.477860 7.197607 9.834411 10.550191 6.504665 7.981054 6.456119 10.505211 4.166729 11.481215 10.971527 3.193406 3.833190 2.638512 1.796600 1.772747 0.000000 0.9397700 0.1903451 0.1715511 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= 199 199 199 199 199 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8310 LenP2D= 26709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.05D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.513285923390 -768.523323420151 -0.010037496761 -768.753747586939 -0.230424166788 -768.117087993210 0.636659593729 -768.860122723145 -0.743034729934 -768.913163217396 -0.053040494251 -768.915289620101 -0.002126402705 -768.915362358757 -0.000072738656 -768.915383135084 -0.000020776327 -768.915386676077 -0.000003540993 -768.915473520383 -0.000086844306 -768.915473724265 -0.000000203882 -768.915473776677 -0.000000052413 -768.915473957929 -0.000000181252 -768.915473968114 -0.000000010185 -768.915473968684 -0.000000000570 -768.915473968791 -0.000000000107 -768.915473968780 0.000000000011 -768.915473968780 0.000000000000 -768.915473969 19 7.661361504990e+02 -4.133687741294e+03 1.428646072220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52120581e+00 1.02744990e+00 1.97153763e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006295672 -0.000389624 -0.020179065 -0.059915124 -0.040713462 -0.044112341 0.001730040 0.014752372 0.068771886 -0.011079154 -0.009416080 -0.002003867 0.006655296 -0.007563556 0.002862246 0.013728479 -0.012433757 0.010813897 -0.010831926 -0.014629427 -0.013703338 0.054119263 0.038755053 0.042399385 -0.007086434 0.003793835 -0.015912952 0.002745906 0.016050968 0.011796703 0.006591336 -0.012542146 -0.006500898 0.001327329 -0.010832811 -0.046983528 -0.008813684 -0.005741874 -0.009691684 0.011197592 0.004770536 -0.000726334 -0.011257271 0.018661446 0.011144376 0.005673285 0.001106021 -0.011837853 -0.006089755 -0.002325583 0.023641737 -0.001284746 0.002861135 -0.002514040 -0.003239572 -0.000513033 0.001363276 -0.002331769 0.003411518 0.002606856 -0.003136844 0.000363432 0.003727591 0.005820970 -0.001170053 0.003320488 -0.000649539 -0.001562437 -0.001935507 -0.002500840 0.001130091 -0.001431146 0.001417054 0.003266983 -0.002622878 -0.002708821 -0.002066767 0.004824756 0.001375221 0.000990175 0.000041922 -0.005816577 -0.001318387 0.011321990 0.004364539 0.006360559 -0.011587200 0.001976645 0.003559762 0.002784567 -0.002709033 -0.001594849 -0.002302346 0.003812107 -0.002182025 0.002162524 0.001970383 0.001800198 -0.005014965 0.001699423 0.005286462 -0.001856892 0.006950550 0.000075326 -0.002667366 0.068771886 0.015700088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -768.934523852711 -768.934540493853 -0.000016641141 -768.934540420248 0.000000073605 -768.934540523824 -0.000000103577 -768.934540532867 -0.000000009043 -768.934540535932 -0.000000003065 -768.934540536133 -0.000000000201 -768.934540536140 -0.000000000007 -768.934540536132 0.000000000007 -768.934540536 9 7.651263926371e+02 -4.084623350342e+03 1.404675896272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806513 -18.761801 -18.750686 -10.031584 -9.983551 -9.969903 -9.948424 -9.938401 -9.921412 -9.917539 -9.911067 -9.908986 -9.908483 -9.907319 -9.901972 -9.896167 -9.894143 -1.004127 -0.944497 -0.929249 -0.792520 -0.758438 -0.725741 -0.691249 -0.677055 -0.656614 -0.639556 -0.607929 -0.604268 -0.545756 -0.505223 -0.504668 -0.488889 -0.467691 -0.454257 -0.429321 -0.423403 -0.407551 -0.406776 -0.405083 -0.391915 -0.388844 -0.388368 -0.378844 -0.372676 -0.362128 -0.361522 -0.354161 -0.344994 -0.342515 -0.334706 -0.329264 -0.326264 -0.320172 -0.318804 -0.309195 -0.302696 -0.258634 -0.240075 -0.237872 -0.230585 -0.223158 -0.199216 -0.091467 -0.085388 -0.027210 0.005085 0.025881 0.065458 0.081701 0.086130 0.090206 0.095698 0.105760 0.115360 0.117196 0.123716 0.126700 0.131280 0.134902 0.146060 0.149902 0.153139 0.155625 0.156462 0.161425 0.167802 0.170079 0.173666 0.177657 0.191182 0.195286 0.206933 0.211112 0.215830 0.223713 0.226185 0.233990 0.237562 0.248469 0.262724 0.268802 0.271697 0.273119 0.277232 0.290826 0.293087 0.307942 0.311364 0.320117 0.322358 0.331728 0.340608 0.351932 0.355146 0.357058 0.366579 0.375488 0.378891 0.388918 0.398703 0.406985 0.416584 0.427045 0.440180 0.445471 0.446813 0.457898 0.467568 0.474601 0.480609 0.487016 0.503606 0.510162 0.521442 0.541132 0.543523 0.549850 0.558325 0.580666 0.596027 0.603784 0.638298 0.674708 0.682809 0.730952 0.741253 0.757020 0.762632 0.800171 0.815991 0.834591 0.855491 0.856477 0.870144 0.881997 0.892361 0.903981 0.924938 0.947101 0.950741 0.975072 0.985930 1.005188 1.017312 1.043281 1.050548 1.073504 1.081808 1.089068 1.100924 1.113205 1.124990 1.132536 1.145593 1.173152 1.183804 1.194988 1.229055 1.272419 1.289160 1.314462 1.315807 1.370836 1.378443 1.436292 1.692970 1.705533 1.775160 22.321196 22.341676 22.437977 22.501745 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13244 0.85922 0.95081 0.92015 0.99677 1.22574 1.17902 0.20659 0.45029 0.37251 1.13254 0.85914 0.97796 0.85649 1.16985 1.21529 0.98114 0.32621 0.34758 0.33415 1.13252 0.85917 0.97334 0.85977 1.27464 1.06283 1.04271 0.44602 0.40294 0.21499 1.17442 0.81397 0.74126 0.60502 0.75558 0.88261 0.92049 0.01155 0.06493 0.18209 1.17422 0.81415 0.72483 0.64854 0.87934 0.90019 0.92119 0.13348 0.15574 0.21305 1.17451 0.81379 0.76228 0.43746 0.89606 0.89465 0.74235 -0.06716 -0.05970 0.10718 1.17443 0.81387 0.75317 0.42565 0.90205 0.88821 0.78763 -0.07510 -0.02710 0.18050 1.17467 0.81378 0.79267 0.37005 0.87085 0.88886 0.69539 0.10371 0.13724 0.16921 1.17420 0.81418 0.72165 0.71179 0.87349 0.93578 0.89309 0.12604 0.22933 0.13279 1.17415 0.81429 0.72201 0.73775 0.94408 0.87955 0.92509 0.24442 0.16434 0.22057 1.17452 0.81414 0.76371 0.44704 0.77164 0.93324 0.85212 0.16856 0.03634 0.06001 1.17465 0.81391 0.80694 0.24188 0.84232 0.74073 0.85664 0.06426 0.14584 0.04918 1.17434 0.81405 0.74852 0.55037 0.88774 0.82419 0.92125 0.07762 0.25228 0.22998 1.17458 0.81403 0.76993 0.37156 0.89961 0.70155 0.90370 -0.04714 0.15996 -0.20220 1.17445 0.81431 0.75448 0.58589 0.80216 0.91728 0.89140 0.26912 0.12763 0.25117 1.17421 0.81431 0.72584 0.73094 0.90526 0.92189 0.90223 0.19794 0.21813 0.18607 1.17417 0.81430 0.72233 0.74484 0.94503 0.91558 0.88115 0.25092 0.20099 0.15113 0.50638 0.21546 0.50764 0.23782 0.50222 0.22551 0.50972 0.27338 0.50384 0.23585 0.50409 0.24240 0.50927 0.23588 0.50364 0.24785 0.51459 0.24910 0.51132 0.23363 0.51246 0.26927 0.51280 0.27432 0.50522 0.26480 0.51095 0.24953 0.50513 0.26429 0.50347 0.19556 0.50522 0.27369 0.50465 0.27101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.293530 -0.200356 -0.268929 -0.151904 -0.564727 0.298571 0.176691 -0.016426 -0.612343 -0.826243 -0.021333 0.263639 -0.480338 0.454413 -0.587897 -0.776829 -0.800466 0.278160 0.254538 0.272270 0.216894 0.260308 0.253507 0.254850 0.248505 0.236313 0.255049 0.218276 0.212878 0.229973 0.239518 0.230579 0.300969 0.221087 0.224332 0.00000 1.67764032e+00 1.22164618e+00 2.90104625e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2641 3.1051 0.0737 5.2754 -93.1048 -104.6960 -104.5104 -7.4646 -11.1754 -5.7692 7.6656 -3.9256 -3.7400 -7.4646 -11.1754 -5.7692 189.7178 60.8762 37.9811 36.0222 74.8545 28.1114 8.2670 18.7398 31.3615 19.1784 -6557.4032 -1143.3784 -592.6323 -222.9348 -171.7227 -298.2281 -204.1438 -41.8010 -154.5926 -1417.1306 -1233.1685 -300.6924 -114.8194 -55.1268 -89.1139 0 -768.9345405 5.443E-9 1.181E-5 5.6991971,-2.9186018,-2.7805953,-5.5497247,-8.3086468,-4.2892362 C01 [X(C14H18O3)] 1.6776403 1.2216462 0.0290105 @ -0.000053163 0.000004828 0.000005827 0.000003461 -0.000001136 0.000008341 -0.000007624 -0.000007500 -0.000029565 0.000038023 0.000016132 -0.000024863 0.000000031 -0.000000786 -0.000019185 -0.000010603 -0.000010496 0.000002479 -0.000010153 0.000008719 0.000010092 -0.000004170 -0.000000705 -0.000003890 0.000007875 -0.000012298 0.000013578 -0.000004910 0.000008326 -0.000005131 0.000001505 -0.000009522 0.000000006 0.000051890 0.000017339 0.000033467 -0.000015447 -0.000013675 0.000005376 0.000003250 -0.000002832 0.000000086 -0.000009186 0.000017549 -0.000009063 0.000003793 0.000007504 -0.000004182 -0.000004186 -0.000000957 0.000003063 -0.000001640 0.000001416 0.000009322 -0.000002997 -0.000001653 0.000011086 -0.000003117 -0.000008788 0.000014000 0.000000462 0.000000071 -0.000003910 -0.000006638 0.000005247 -0.000002223 -0.000005143 0.000003978 0.000000643 0.000005163 0.000000458 -0.000003518 0.000012080 -0.000012957 0.000001276 0.000007960 0.000008887 0.000003761 -0.000003502 -0.000006173 0.000002494 0.000002880 0.000001920 -0.000005292 0.000001112 -0.000006049 0.000005785 0.000001261 -0.000008858 -0.000004989 0.000000077 -0.000003673 0.000002630 -0.000003680 -0.000005572 -0.000003791 0.000001942 0.000000602 -0.000006041 0.000002183 0.000001802 -0.000003570 0.000001212 0.000008850 -0.000004100 216.1479999999999 AuxInfo=1/0/N:15,16,17,10,11,9,13,5,14,6,7,8,4,12,2,3,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.1,16.1/rA:35OO1O1CCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5s7;s7;s6;s9;s1s3;s12;s13;s11;s14;s14;s4;s5;s5;s9;s9;s10;s10;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000225871 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:15,16,17,10,11,9,13,5,14,6,7,8,4,12,2,3,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.1,16.1/rA:35OO1O1CCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5s7;s7;s6;s9;s1s3;s12;s13;s11;s14;s14;s4;s5;s5;s9;s9;s10;s10;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29802.inp" -scrdir="/scratch/" chk=000225871-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 000225871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000047 0.121605 0.029273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.870080e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1145.8865108728 206 480 206 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:15,16,17,10,11,9,13,5,14,6,7,8,4,12,2,3,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.1,16.1/rA:35OO1O1CCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5s7;s7;s6;s9;s1s3;s12;s13;s11;s14;s14;s4;s5;s5;s9;s9;s10;s10;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702698 0.000000 2.342817 6.418626 0.000000 1.497880 3.660447 2.774138 0.000000 2.479199 2.497634 4.095941 1.538244 0.000000 2.480381 3.552176 3.643073 1.528280 2.443340 0.000000 3.475646 2.452076 4.927605 2.398665 2.454912 1.374709 0.000000 3.536601 1.261498 5.205177 2.434710 1.539097 2.344166 1.490203 0.000000 4.871245 3.026656 6.244567 3.883645 3.899672 2.609478 1.515345 2.618816 0.000000 3.085143 4.973765 3.583195 2.627355 3.871237 1.499919 2.587610 3.812896 3.258723 0.000000 5.778048 3.954822 6.683265 4.608710 4.790669 3.315184 2.530944 3.604721 1.521639 3.633036 0.000000 1.416759 6.014339 1.260316 2.483261 3.674057 3.419692 4.630896 4.819522 5.981743 3.539396 6.694120 0.000000 2.347862 7.006242 2.473584 3.747147 4.726702 4.586712 5.724494 5.873192 7.011328 4.595728 7.872979 1.474040 0.000000 3.674206 8.355072 3.090349 4.991453 6.026281 5.805380 7.012436 7.209628 8.270719 5.611695 9.047510 2.540910 1.372620 0.000000 6.635828 5.286401 7.323483 5.589068 5.994396 4.174891 3.658263 4.889420 2.554553 4.018318 1.356534 7.407511 8.538802 9.621700 0.000000 4.814229 9.374508 4.593595 6.243286 7.138446 7.007551 8.134755 8.291154 9.339350 6.813858 10.236640 3.905285 2.497981 1.516330 10.793624 0.000000 4.488184 9.116865 3.035780 5.543679 6.718175 6.349635 7.652912 7.925954 8.907577 5.993870 9.468229 3.113034 2.559531 1.513242 9.960004 2.561999 0.000000 2.104891 4.350634 2.258464 1.106664 2.231281 2.180865 3.134856 3.190374 4.544113 2.935102 4.961525 2.485897 3.924658 4.988731 5.872887 6.377647 5.243260 0.000000 3.214637 2.816159 4.378786 2.225061 1.102936 3.275596 3.260546 2.188686 4.634249 4.655985 5.309773 4.169572 5.281326 6.488931 6.554439 7.652403 7.034720 2.436118 0.000000 2.456537 2.884574 4.426916 2.184137 1.104334 3.131167 3.143340 2.175287 4.510883 4.473477 5.608184 3.724720 4.470041 5.790681 6.794577 6.723430 6.682619 2.997092 1.781044 0.000000 5.031175 3.871984 6.457929 4.319656 4.531580 2.923780 2.171495 3.395363 1.106154 3.189823 2.159404 6.094109 6.966306 8.185643 2.671105 9.150941 8.889844 5.062358 5.404220 4.987241 0.000000 5.466244 2.549076 7.044877 4.479337 4.113608 3.434394 2.121642 2.629028 1.108810 4.292394 2.154033 6.696613 7.676585 8.987795 3.223300 9.998292 9.713597 5.206336 4.774701 4.608916 1.786783 0.000000 3.350021 5.607209 3.079927 2.854015 4.254209 2.154446 3.340608 4.419748 4.086435 1.106675 4.157545 3.419989 4.602480 5.452632 4.460262 6.779033 5.555975 2.729154 4.843908 4.958364 4.159396 5.128335 0.000000 4.119139 5.217007 4.647627 3.558420 4.607503 2.169360 2.770718 4.202146 2.885492 1.101023 3.030816 4.630314 5.622885 6.608933 3.124516 7.752380 6.975475 3.887067 5.397407 5.243626 2.638554 3.982918 1.795133 0.000000 2.858199 5.545871 3.478965 2.965678 4.253288 2.150689 3.260536 4.369803 3.950970 1.107768 4.553140 3.180744 3.938885 4.904753 4.869900 5.978246 5.428076 3.402056 5.137504 4.613886 3.649954 4.917358 1.770305 1.795453 0.000000 6.002065 3.773084 6.767685 4.663805 4.688204 3.625599 2.826009 3.550062 2.227598 4.155373 1.100161 6.894490 8.176969 9.351013 2.126643 10.613943 9.689400 4.855496 4.984183 5.613527 3.119280 2.593070 4.488757 3.746440 5.170184 0.000000 2.398253 6.735365 3.361804 3.895947 4.631372 4.662439 5.628325 5.689970 6.866427 4.826663 7.902791 2.166155 1.095406 2.136725 8.617945 2.686386 3.540234 4.345003 5.302630 4.156308 6.754458 7.425006 5.071845 5.791146 4.096216 8.271951 0.000000 7.442384 6.054334 7.885265 6.322869 6.755903 4.987274 4.548442 5.699495 3.550974 4.756773 2.143887 8.114514 9.311307 10.339262 1.095611 11.570023 10.548754 6.451821 7.197273 7.634752 3.763812 4.143078 4.993295 3.882044 5.667014 2.472650 9.478225 0.000000 6.764775 5.798413 7.536398 5.916975 6.421907 4.412016 3.997502 5.344132 2.823564 4.025504 2.146737 7.517685 8.513983 9.564310 1.097767 10.640126 9.969459 6.307456 7.117300 7.108206 2.481884 3.525046 4.596431 2.994533 4.679209 3.115231 8.532319 1.867942 0.000000 5.516200 10.113848 5.135932 6.915545 7.932546 7.509080 8.680666 8.993796 9.788832 7.106602 10.633019 4.557977 3.232081 2.167972 11.065585 1.107678 2.829909 7.035789 8.504388 7.578300 9.504864 10.511219 7.043971 7.964811 6.197990 11.080376 3.464169 11.820554 10.829649 0.000000 4.702527 9.027050 5.016319 6.192472 6.932053 6.916490 7.922566 8.015591 9.088343 6.842479 10.116553 4.094860 2.622061 2.189504 10.719126 1.102548 3.520050 6.508701 7.525989 6.379712 8.854536 9.662119 6.982060 7.748032 5.961951 10.540932 2.337157 11.567836 10.523741 1.793032 0.000000 5.516832 10.019420 5.139782 6.907894 7.710161 7.820713 8.937750 8.969259 10.211209 7.717546 11.097837 4.560292 3.234313 2.168201 11.709495 1.107653 2.825635 6.954381 8.103504 7.262123 10.092346 10.839037 7.615244 8.697560 6.947633 11.404752 3.466608 12.464546 11.612338 1.773317 1.792793 0.000000 4.116911 8.568909 2.221754 4.931522 6.181430 5.727659 7.053524 7.361303 8.309998 5.366023 8.741903 2.701847 2.718767 2.181969 9.231627 3.515789 1.098618 4.467283 6.428682 6.312922 8.378240 9.148681 4.789192 6.352519 4.969190 8.891761 3.807099 9.753267 9.324019 3.830536 4.357832 3.839462 0.000000 5.244214 9.891032 3.784241 6.295432 7.565128 6.908911 8.244966 8.671747 9.395326 6.332651 9.905949 3.897812 3.287926 2.158731 10.264364 2.802984 1.107875 6.019115 7.955013 7.556555 9.276178 10.260962 5.872875 7.221321 5.683437 10.203797 4.183939 10.828553 10.186379 2.617474 3.819797 3.146286 1.799892 0.000000 5.205111 9.747308 3.746876 6.241154 7.285806 7.201228 8.468937 8.599429 9.788691 6.969646 10.355451 3.862413 3.267344 2.157375 10.909331 2.826567 1.108159 5.875823 7.477860 7.197607 9.834411 10.550191 6.504665 7.981054 6.456119 10.505211 4.166728 11.481216 10.971528 3.193406 3.833190 2.638512 1.796600 1.772747 0.000000 C14H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:15,16,17,10,11,9,13,5,14,6,7,8,4,12,2,3,1/E:(2,3)/CRV:1.3,5.3,7.3,9.3,10.3,11.3,12.3,14.3,15.1,16.1/rA:35OO1O1CCC3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s6;s2s5s7;s7;s6;s9;s1s3;s12;s13;s11;s14;s14;s4;s5;s5;s9;s9;s10;s10;s10;s11;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9397700 0.1903451 0.1715511 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8310 LenP2D= 26709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.05D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 199 199 199 199 199 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.540877310328 -768.458580303681 0.082297006647 -768.729975827992 -0.271395524311 -768.771224511005 -0.041248683013 -768.915048972804 -0.143824461799 -768.932673237327 -0.017624264524 -768.934140953732 -0.001467716404 -768.934533512638 -0.000392558906 -768.934574927394 -0.000041414756 -768.934580020810 -0.000005093416 -768.934517939774 0.000062081037 -768.934518075938 -0.000000136165 -768.934518191752 -0.000000115814 -768.934518321553 -0.000000129800 -768.934518348441 -0.000000026888 -768.934518349876 -0.000000001435 -768.934518349967 -0.000000000091 -768.934518349994 -0.000000000027 -768.934518349988 0.000000000006 -768.934518350 19 7.651265182040e+02 -4.084623596589e+03 1.404676049163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748275. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 4.31D+02 1.06D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.43D+02 2.21D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 2.24D-01 4.31D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 8.26D-05 1.04D-03. 61 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 7.56D-09 7.20D-06. 5 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 6.45D-13 7.41D-08. 3 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 3.46D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 489 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.760 -14.975 157.639 -0.159 2.218 117.108 386.159 -70.992 300.753 -10.776 18.643 212.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2023.100S Sat Dec 9 08:56:17 2017 -18.80650 -18.76180 -18.75069 -10.03158 -9.98355 -9.96990 -9.94841 -9.93840 -9.92141 -9.91753 -9.91108 -9.90898 -9.90848 -9.90732 -9.90197 -9.89617 -9.89415 -1.00412 -0.94450 -0.92925 -0.79252 -0.75843 -0.72574 -0.69125 -0.67705 -0.65661 -0.63956 -0.60793 -0.60427 -0.54575 -0.50522 -0.50467 -0.48889 -0.46769 -0.45425 -0.42932 -0.42340 -0.40755 -0.40678 -0.40508 -0.39191 -0.38884 -0.38837 -0.37884 -0.37267 -0.36212 -0.36152 -0.35416 -0.34499 -0.34251 -0.33470 -0.32926 -0.32626 -0.32017 -0.31880 -0.30919 -0.30270 -0.25863 -0.24007 -0.23787 -0.23059 -0.22316 -0.19922 -0.09147 -0.08539 -0.02721 0.00509 0.02588 0.06546 0.08171 0.08613 0.09023 0.09570 0.10575 0.11536 0.11721 0.12372 0.12671 0.13128 0.13491 0.14606 0.14991 0.15319 0.15563 0.15646 0.16141 0.16781 0.17008 0.17368 0.17767 0.19119 0.19529 0.20693 0.21112 0.21584 0.22372 0.22619 0.23401 0.23756 0.24847 0.26272 0.26880 0.27170 0.27313 0.27726 0.29084 0.29314 0.30795 0.31137 0.32011 0.32235 0.33173 0.34061 0.35193 0.35515 0.35707 0.36659 0.37549 0.37891 0.38893 0.39871 0.40702 0.41654 0.42706 0.44015 0.44546 0.44681 0.45790 0.46758 0.47458 0.48062 0.48701 0.50361 0.51014 0.52146 0.54113 0.54351 0.54984 0.55833 0.58068 0.59603 0.60378 0.63829 0.67471 0.68281 0.73098 0.74127 0.75700 0.76263 0.80016 0.81596 0.83461 0.85549 0.85648 0.87016 0.88202 0.89236 0.90398 0.92496 0.94710 0.95074 0.97508 0.98593 1.00519 1.01731 1.04328 1.05055 1.07351 1.08181 1.08909 1.10094 1.11323 1.12499 1.13254 1.14559 1.17316 1.18380 1.19502 1.22904 1.27242 1.28917 1.31448 1.31581 1.37084 1.37846 1.43628 1.69295 1.70551 1.77516 22.32120 22.34168 22.43797 22.50175 22.54701 22.56040 22.59033 22.62598 22.63991 22.65478 22.66720 22.68576 22.71269 22.75295 41.52433 41.55449 41.55611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.293566 -0.200350 -0.268937 -0.151766 -0.564643 0.298305 0.176903 -0.016508 -0.612275 -0.826132 -0.021444 0.263659 -0.480487 0.454400 -0.587859 -0.776684 -0.800436 0.278159 0.254508 0.272236 0.216864 0.260317 0.253451 0.254856 0.248480 0.236309 0.255156 0.218277 0.212887 0.229933 0.239489 0.230537 0.300958 0.221079 0.224324 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.293566 -0.200350 -0.268937 0.126394 -0.037898 0.298305 0.176903 -0.016508 -0.135095 -0.069345 0.214865 0.263659 -0.225331 0.454400 -0.156695 -0.076726 -0.054075 0.00000 1.75919339e+00 -1.00076338e+00 4.59978198e-01 2.43760127e+02 -1.49754082e+01 1.57638934e+02 -1.59356073e-01 2.21831618e+00 1.17107796e+02 -9.1307 -5.0860 -0.0002 0.0008 0.0009 5.9448 19.2795 26.3757 33.7585 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0748 25.9583 33.4914 42.2727 55.2425 68.1201 79.4686 101.1803 115.4196 126.3878 143.8163 165.1580 191.5718 220.0250 232.6700 257.2794 275.8473 289.6584 350.9952 369.6890 389.7308 420.2680 453.1911 466.5776 510.3097 536.9922 566.0777 604.1493 617.4325 662.6766 689.1027 718.4746 773.1440 799.0342 842.7897 871.8565 873.9152 911.7358 925.8541 939.3246 949.3459 957.8355 972.4918 986.2363 1003.2424 1020.6906 1033.0607 1051.1450 1060.9252 1078.0329 1087.4289 1114.6150 1127.3538 1152.5696 1199.7399 1222.8121 1236.1146 1247.3657 1274.2744 1286.5090 1294.7568 1313.3096 1343.0346 1364.0555 1388.8042 1396.8239 1397.0456 1421.8324 1430.5112 1449.3464 1452.4912 1455.0795 1458.4091 1465.8230 1467.2753 1484.8713 1610.5600 1619.8697 1652.1668 1658.2444 1660.8415 2968.1991 2972.7452 2975.1660 2975.5983 3013.5174 3027.1025 3038.1230 3039.6086 3045.3214 3046.6904 3083.5085 3089.1024 3094.8936 3099.8555 3109.1408 3128.1674 3145.4091 3194.8686 3.9953 3.2910 4.0519 3.4815 1.0737 3.7066 3.9526 2.8282 1.1058 3.4140 1.4028 2.6855 2.3054 3.4895 3.1038 3.9309 3.6994 4.5919 3.3346 3.8033 2.4128 2.8990 3.5579 2.2892 2.7867 3.3786 3.3388 2.2106 3.9839 4.1884 4.0817 4.3896 3.3743 3.2623 3.5263 1.4746 2.4783 1.9257 2.1972 1.3683 1.6420 2.0869 3.1241 1.2332 1.2483 2.2002 1.6950 2.8390 1.9864 2.3481 1.7413 1.9702 2.1723 1.2767 2.4243 1.3779 3.1849 1.5359 1.5803 1.2737 1.5494 1.3996 3.1426 1.4778 1.3732 1.2530 1.2477 1.1849 1.0872 1.0710 1.0887 1.0501 1.0621 1.0767 1.1052 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