Gaussian 09 GINC-KIMIK2073 CBGUSER 000143978 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:7,8,9,15,10,11,12,13,3,4,6,14,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:35OCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s5;s5;s5;s6;s6;s10;s11;s1s12s13;s1;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2514.inp" -scrdir="/scratch/" chk=000143978.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 14 15 3 4 5 6 4 16 17 18 19 7 8 9 10 11 20 21 22 23 24 25 26 27 28 12 29 13 30 14 31 14 32 33 34 35 1.3611 1.4268 1.4815 1.4816 1.5355 1.4661 1.5006 1.0882 1.0779 1.0781 1.088 1.5352 1.5355 1.5353 1.407 1.407 1.0958 1.097 1.0942 1.0921 1.0921 1.1001 1.0949 1.0966 1.096 1.3949 1.0873 1.3948 1.0876 1.3949 1.0846 1.3949 1.0865 1.0952 1.0952 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 3 3 4 4 5 2 2 4 4 16 2 2 3 3 18 2 2 2 7 7 8 2 2 10 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 6 6 12 6 6 13 10 10 14 11 11 14 1 1 12 1 1 1 33 33 34 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 6 5 6 6 16 17 16 17 17 18 19 18 19 19 7 8 9 8 9 9 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 14 31 31 14 32 32 12 13 13 33 34 35 34 35 35 117.0745 115.5013 121.3988 115.542 121.3083 112.9066 118.3656 124.8495 116.4777 118.6844 110.2057 124.7438 118.8746 118.7282 116.1798 110.0451 109.4693 109.4702 109.4688 109.4742 109.4723 109.4725 120.8456 120.8477 118.3067 111.7924 110.2664 113.0781 106.9359 108.7445 105.6673 114.9292 114.8434 108.2605 110.0953 103.7081 103.7472 112.7471 110.6354 111.4972 106.3984 107.9143 107.366 120.8523 120.5935 118.5361 120.8428 120.3977 118.7594 119.9909 116.1674 123.8408 120.0086 119.6718 120.3196 119.9943 120.0069 119.9987 111.5611 111.5479 107.1705 112.2763 106.9635 106.9664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 14 14 14 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 16 16 17 17 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 2 2 11 11 2 2 10 10 6 6 29 29 6 6 30 30 10 10 31 31 11 11 32 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 12 13 33 34 35 16 17 16 17 18 19 18 19 7 8 9 7 8 9 7 8 9 10 11 10 11 10 11 18 19 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 1 13 1 13 1 12 1 12 -0.0019 -179.9801 63.1512 -63.3083 179.9233 147.9861 -0.6905 5.2003 -143.4762 0.5285 -148.6555 143.2368 -5.9472 -85.9133 34.0885 154.0881 -154.1904 -34.1885 85.811 60.0014 -179.9967 -59.9972 59.9979 -119.9972 132.7432 -47.2519 -83.6598 96.3451 -135.575 -0.7434 -0.1472 134.6843 51.6112 170.4309 -71.519 -68.3882 50.4315 168.4816 171.6077 -69.5726 48.4775 64.4485 -64.8024 179.8237 -175.5527 55.1964 -60.1774 -55.5488 175.2003 59.8265 67.7622 -173.2251 -53.8122 -52.2346 66.7781 -173.809 -172.2397 -53.227 66.1859 -179.9814 -1.555 0.0138 178.4402 179.996 -0.1195 0.0008 179.8853 -0.0102 179.6578 -178.4683 1.1996 -0.019 179.9605 -179.9053 0.0742 -179.9864 -0.0082 0.3723 -179.6495 -179.9991 0.0227 0.0215 -179.9567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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= 8515 NPrTT= 42570 LenC2= 7941 LenP2D= 26714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.50D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00299 0.00326 0.00428 0.01009 0.01334 0.01734 0.02031 0.02059 0.02086 0.02122 0.02152 0.02156 0.02157 0.02168 0.02206 0.02300 0.02778 0.02930 0.03285 0.03437 0.04277 0.05081 0.05302 0.05431 0.05524 0.05560 0.05599 0.05648 0.05714 0.05908 0.08797 0.10053 0.10632 0.10692 0.12006 0.14173 0.15184 0.15394 0.15787 0.15943 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16032 0.16118 0.16167 0.16654 0.18919 0.19209 0.21988 0.22930 0.23761 0.24625 0.25424 0.26648 0.27056 0.28853 0.29008 0.30538 0.30676 0.30834 0.33381 0.33920 0.34044 0.34122 0.34138 0.34159 0.34204 0.34215 0.34325 0.34472 0.34685 0.34695 0.34982 0.35027 0.35077 0.35106 0.35157 0.35310 0.35656 0.36226 0.36369 0.36868 0.40688 0.41791 0.42060 0.45016 0.45873 0.46505 0.47968 0.53319 RFO step: Lambda=-1.71620582D-07. 1 2 0.00047188 0.00000016 0.00000014 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.65706 2.76618 2.91000 2.90977 2.97033 2.87209 2.90817 2.06817 2.06616 2.06622 2.06815 2.93747 2.93604 2.93744 2.67505 2.68765 2.09082 2.09094 2.08619 2.08770 2.08813 2.09007 2.08596 2.09088 2.09095 2.67208 2.07195 2.65758 2.07133 2.67658 2.06797 2.67837 2.06809 2.09334 2.09327 2.07877 2.04872 2.09007 2.01197 2.08938 2.01147 2.01677 2.05330 2.08453 2.04880 2.05447 1.99325 2.08405 2.05317 2.05482 2.04977 1.99283 1.91204 1.96766 1.91184 1.88302 1.90524 1.88293 2.11676 2.11540 2.05103 1.93780 1.92389 1.94470 1.88470 1.88687 1.88384 1.96118 1.96092 1.90305 1.89232 1.87119 1.87096 1.94564 1.92451 1.93646 1.88291 1.88751 1.88476 2.12848 2.07614 2.07854 2.12192 2.07928 2.08193 2.08188 2.08550 2.11579 2.09142 2.12135 2.07040 2.17741 2.01414 2.09160 1.94440 1.94382 1.83562 1.91106 1.91370 1.91385 0.00036 3.13331 1.07141 -1.06786 -3.13976 2.50452 -0.04004 -0.02656 -2.57112 0.04047 -2.50212 2.56961 0.02701 -1.49660 0.60043 2.69720 -2.72294 -0.62592 1.47085 1.03288 3.12990 -1.05651 0.96979 -2.16837 2.14064 -0.99753 -1.58742 1.55760 -2.48839 0.00054 -0.00067 2.48825 1.03494 3.12269 -1.06937 -1.11301 0.97474 3.06586 3.12837 -1.06707 1.02406 1.05610 -1.08357 3.12808 -3.11345 1.03006 -1.04147 -1.05722 3.08629 1.01476 1.06415 -3.12806 -1.04070 -1.02940 1.06157 -3.13425 -3.07127 -0.98029 1.10707 3.13558 -0.01472 -0.00932 3.12357 -3.13534 0.01665 0.00956 -3.12164 0.00233 3.13762 -3.13054 0.00475 -0.00283 -3.13799 3.12835 -0.00680 3.13733 0.00473 0.00216 -3.13044 -3.13790 -0.00449 -0.00256 3.13085 -0.00004 -0.00007 -0.00003 0.00000 0.00006 0.00011 0.00001 0.00002 0.00005 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00000 0.00003 0.00000 0.00003 0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00004 0.00002 0.00002 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00011 -0.00012 -0.00009 0.00017 0.00014 0.00003 0.00004 0.00008 0.00007 0.00004 -0.00001 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0.00023 0.00022 -0.00035 -0.00001 -0.00031 0.00002 -0.00021 0.00013 0.00006 0.00006 0.00011 0.00011 -0.00113 -0.00114 -0.00100 -0.00072 -0.00073 -0.00059 -0.00102 -0.00103 -0.00089 -0.00012 0.00040 0.00014 -0.00037 0.00014 -0.00011 -0.00004 0.00047 0.00022 0.00021 0.00031 0.00027 0.00016 0.00026 0.00021 -0.00008 0.00002 -0.00002 0.00020 0.00003 -0.00012 -0.00030 -0.00013 -0.00026 0.00019 0.00007 0.00000 0.00003 0.00018 0.00021 -0.00014 -0.00015 -0.00002 -0.00002 0.00008 0.00005 0.00004 0.00002 -0.00001 0.00002 0.00000 0.00002 2.65690 2.76594 2.90976 2.90967 2.97050 2.87247 2.90828 2.06823 2.06634 2.06637 2.06817 2.93743 2.93604 2.93739 2.67500 2.68757 2.09087 2.09096 2.08622 2.08777 2.08823 2.09000 2.08598 2.09090 2.09098 2.67207 2.07199 2.65760 2.07138 2.67673 2.06798 2.67844 2.06811 2.09345 2.09337 2.07876 2.04893 2.09032 2.01181 2.08975 2.01133 2.01654 2.05362 2.08437 2.04945 2.05436 1.99285 2.08400 2.05343 2.05469 2.05032 1.99249 1.91197 1.96733 1.91187 1.88307 1.90544 1.88307 2.11681 2.11536 2.05100 1.93774 1.92391 1.94459 1.88471 1.88686 1.88400 1.96100 1.96071 1.90316 1.89214 1.87143 1.87120 1.94558 1.92452 1.93641 1.88301 1.88753 1.88475 2.12850 2.07619 2.07847 2.12197 2.07935 2.08182 2.08195 2.08556 2.11566 2.09148 2.12119 2.07050 2.17758 2.01414 2.09143 1.94454 1.94396 1.83569 1.91072 1.91372 1.91385 0.00008 3.13306 1.07157 -1.06747 -3.13947 2.50349 -0.04050 -0.02727 -2.57126 0.04086 -2.50140 2.56988 0.02762 -1.49587 0.60096 2.69771 -2.72260 -0.62577 1.47098 1.03331 3.13014 -1.05629 0.96945 -2.16838 2.14033 -0.99751 -1.58763 1.55772 -2.48833 0.00059 -0.00056 2.48836 1.03381 3.12155 -1.07037 -1.11373 0.97400 3.06527 3.12735 -1.06810 1.02317 1.05598 -1.08318 3.12822 -3.11382 1.03020 -1.04158 -1.05727 3.08676 1.01498 1.06436 -3.12775 -1.04044 -1.02925 1.06183 -3.13404 -3.07135 -0.98027 1.10705 3.13579 -0.01469 -0.00943 3.12327 -3.13547 0.01639 0.00975 -3.12158 0.00233 3.13765 -3.13036 0.00496 -0.00297 -3.13813 3.12834 -0.00682 3.13741 0.00479 0.00220 -3.13042 -3.13791 -0.00447 -0.00256 3.13087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000020 0.002218 0.000472 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.616537e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 15 14 15 3 4 5 6 4 16 17 18 19 7 8 9 10 11 20 21 22 23 24 25 26 27 28 12 29 13 30 14 31 14 32 33 34 35 1.4061 1.4638 1.5399 1.5398 1.5718 1.5198 1.5389 1.0944 1.0934 1.0934 1.0944 1.5544 1.5537 1.5544 1.4156 1.4222 1.1064 1.1065 1.104 1.1048 1.105 1.106 1.1038 1.1064 1.1065 1.414 1.0964 1.4063 1.0961 1.4164 1.0943 1.4173 1.0944 1.1078 1.1077 1.1 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 14 3 3 4 4 5 2 2 4 4 16 2 2 3 3 18 2 2 2 7 7 8 2 2 10 5 5 5 20 20 21 5 5 5 23 23 24 5 5 5 26 26 27 6 6 12 6 6 13 10 10 14 11 11 14 1 1 12 1 1 1 33 33 34 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 6 5 6 6 16 17 16 17 17 18 19 18 19 19 7 8 9 8 9 9 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 14 31 31 14 32 32 12 13 13 33 34 35 34 35 35 117.3831 119.7521 115.2772 119.7129 115.249 115.5526 117.6454 119.4348 117.3874 117.7127 114.205 119.4075 117.6379 117.7326 117.4429 114.1805 109.5516 112.7384 109.5402 107.8892 109.1624 107.8837 121.2814 121.2033 117.5151 111.0279 110.231 111.4229 107.9856 108.1097 107.9363 112.3672 112.3522 109.0369 108.4217 107.211 107.1979 111.4768 110.2665 110.9513 107.8828 108.1465 107.9886 121.9529 118.9539 119.0914 121.5772 119.1341 119.2861 119.2828 119.4904 121.2258 119.8294 121.5446 118.625 124.7565 115.4018 119.8399 111.4061 111.3729 105.1735 109.4955 109.6471 109.6556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 15 15 14 14 14 5 5 6 6 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 4 4 5 5 16 16 17 17 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 2 2 11 11 2 2 10 10 6 6 29 29 6 6 30 30 10 10 31 31 11 11 32 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 14 14 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 12 13 33 34 35 16 17 16 17 18 19 18 19 7 8 9 7 8 9 7 8 9 10 11 10 11 10 11 18 19 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 14 31 14 31 14 32 14 32 1 13 1 13 1 12 1 0.0207 179.5257 61.3873 -61.184 -179.8948 143.4985 -2.2941 -1.5216 -147.3141 2.3189 -143.361 147.2277 1.5478 -85.7488 34.402 154.5379 -156.0132 -35.8624 84.2736 59.1795 179.3303 -60.5337 55.565 -124.2387 122.6496 -57.1541 -90.9527 89.2436 -142.5742 0.0307 -0.0386 142.5662 59.2977 178.917 -61.2703 -63.771 55.8483 175.661 179.2423 -61.1384 58.6743 60.51 -62.0842 179.2257 -178.3876 59.0182 -59.6719 -60.5743 176.8314 58.1414 60.9711 -179.2247 -59.6277 -58.9805 60.8237 -179.5794 -175.9707 -56.1665 63.4304 179.6556 -0.8435 -0.5338 178.9672 -179.6417 0.9538 0.5475 -178.8571 0.1338 179.7722 -179.3665 0.2719 -0.1622 -179.7933 179.2415 -0.3897 179.7557 0.2712 0.1237 -179.3608 -179.7884 -0.2573 -0.1466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:7,8,9,15,10,11,12,13,3,4,6,14,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:35OCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s5;s5;s5;s6;s6;s10;s11;s1s12s13;s1;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.641023 0.000000 6.536219 1.481479 0.000000 6.534639 1.481611 1.500616 0.000000 6.397133 1.535462 2.551692 2.552374 0.000000 4.174887 1.466136 2.570521 2.569495 2.501933 0.000000 6.291114 2.507185 3.288821 3.818458 1.535236 2.969392 0.000000 7.883181 2.507385 2.808397 2.810017 1.535464 3.831880 2.507262 0.000000 6.291132 2.507219 3.817626 3.288495 1.535287 2.969368 2.507088 2.507278 0.000000 3.658591 2.498930 3.207594 3.726121 3.292372 1.407020 3.084139 4.636759 3.941026 0.000000 3.658658 2.498960 3.652934 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1.809187 0.000000 2.048349 7.650499 8.347373 8.492644 8.445137 6.141007 8.153223 9.960345 8.421921 5.369624 5.718798 3.963114 4.434683 3.330085 1.100039 7.848542 9.286391 9.502391 8.102288 8.397234 8.929371 7.160134 10.409263 10.261048 10.550559 7.468472 9.175439 8.849127 6.053561 6.599230 3.683402 4.492743 1.804612 1.804674 0.000000 1.3131356 0.3049165 0.3013782 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 42570 LenC2= 7895 LenP2D= 26415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.450055651850 -619.553546789007 -0.103491137157 -619.764968400770 -0.211421611763 -619.768927151235 -0.003958750465 -619.793712982493 -0.024785831258 -619.794408002175 -0.000695019682 -619.794428078701 -0.000020076526 -619.794440068264 -0.000011989563 -619.794363963642 0.000076104622 -619.794364048943 -0.000000085302 -619.794364284790 -0.000000235847 -619.794364411973 -0.000000127183 -619.794364422500 -0.000000010526 -619.794364422783 -0.000000000284 -619.794364422833 -0.000000000050 -619.794364422844 -0.000000000010 -619.794364423 16 6.176582766076e+02 -3.487926827850e+03 1.227029147554e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.18401871e-02 -4.64898290e-01 -4.44908753e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024761533 0.014069494 0.023006047 0.011015968 -0.027511272 0.017691626 -0.004437231 0.013507939 -0.043448780 -0.000671011 0.044881779 0.006209740 0.003575918 -0.001846856 0.000777136 -0.011886680 0.006542109 -0.005840912 0.006266874 -0.009729628 0.001377817 0.014566802 -0.021256523 0.012259648 0.003599661 -0.003153145 0.006080403 0.002780508 0.004552070 -0.000322935 -0.000947550 -0.000103811 0.000345177 0.013095845 -0.009215925 -0.013669915 -0.002019122 0.008877237 0.012769666 0.007022308 -0.007574418 -0.009949431 -0.019120445 -0.004450214 -0.001713215 -0.006003453 0.001769047 -0.002406108 0.006968672 -0.008622369 -0.000255429 0.007387793 -0.004462280 0.006690562 -0.006151909 0.003200573 0.000668706 0.000028796 0.000800618 -0.006540488 0.005548882 -0.004555707 0.002374611 -0.006455717 0.002070547 0.000616746 -0.000683569 0.007731815 0.000453714 -0.001045035 0.002815669 -0.007220816 0.001654253 -0.006203359 0.003745860 -0.006462117 0.000115645 -0.001140364 0.004810875 -0.004656208 0.002671227 0.001504603 0.006137353 0.002214688 0.004297362 -0.001207591 -0.003393297 0.004352541 0.003143950 0.001925035 -0.006682686 -0.001886820 -0.001154146 -0.005223541 0.001811875 0.003237572 0.004593268 -0.007314009 -0.003844620 0.003483503 -0.001087344 -0.008705957 -0.004002837 0.002809759 0.004490429 0.044881779 0.009956739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -619.817851888735 -619.817871111264 -0.000019222529 -619.817870158392 0.000000952872 -619.817871352332 -0.000001193940 -619.817871377351 -0.000000025019 -619.817871379492 -0.000000002141 -619.817871380018 -0.000000000526 -619.817871379990 0.000000000028 -619.817871379994 -0.000000000004 -619.817871380 9 6.165295811179e+02 -3.441472693252e+03 1.204524586063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -18.788155 -9.958737 -9.948541 -9.911808 -9.910049 -9.901858 -9.901275 -9.899712 -9.898279 -9.896855 -9.888627 -9.888492 -9.877397 -9.871494 -9.871149 -0.963149 -0.791605 -0.761267 -0.713766 -0.681585 -0.671385 -0.631131 -0.606440 -0.605611 -0.553649 -0.548331 -0.525605 -0.515813 -0.479711 -0.462062 -0.433068 -0.424269 -0.421290 -0.409496 -0.396760 -0.380374 -0.376905 -0.374077 -0.367885 -0.364700 -0.336308 -0.332803 -0.331797 -0.324317 -0.317978 -0.310573 -0.302756 -0.285109 -0.283946 -0.274463 -0.273626 -0.269397 -0.241618 -0.231910 -0.221333 -0.184228 -0.033061 -0.022369 0.046840 0.082311 0.084810 0.089753 0.090960 0.098323 0.102914 0.106568 0.122691 0.123495 0.126563 0.137820 0.141975 0.150787 0.153644 0.163353 0.169106 0.169965 0.172297 0.179739 0.183031 0.186146 0.191344 0.197728 0.201304 0.205224 0.222509 0.225562 0.232394 0.233668 0.242017 0.256242 0.256818 0.281374 0.287170 0.292868 0.295121 0.299402 0.304293 0.314587 0.317729 0.327280 0.328545 0.335180 0.351705 0.355603 0.361118 0.364109 0.375354 0.390529 0.392639 0.396646 0.413449 0.418523 0.425349 0.427682 0.437163 0.439515 0.443073 0.450748 0.455086 0.475896 0.479982 0.495283 0.498480 0.512775 0.539144 0.545067 0.598894 0.602506 0.612105 0.632680 0.638013 0.654686 0.673246 0.720059 0.736622 0.780492 0.785569 0.797553 0.802160 0.836376 0.865407 0.869600 0.919878 0.925877 0.941779 0.952718 0.972531 1.000544 1.006637 1.021678 1.048060 1.049858 1.058671 1.061979 1.084158 1.104221 1.112637 1.121771 1.147195 1.156447 1.166664 1.187330 1.194172 1.210753 1.237823 1.238632 1.271945 1.283322 1.304720 1.360670 1.363356 1.387719 1.413845 1.510028 1.789344 22.321359 22.509473 22.515056 22.567082 22.579135 22.586954 22.631926 22.644822 22.650667 22.677890 22.708081 22.714534 22.735454 22.805073 41.563283 29.116546 15.957103 15.958366 15.961230 15.957512 15.954430 15.954312 15.954199 15.954355 15.954355 15.957320 15.956209 15.956162 15.956146 15.956183 2.538826 1.419309 1.526223 1.374903 1.646742 1.621053 1.601616 1.376473 1.336648 1.513692 1.447573 1.375967 1.463933 1.205535 1.516446 1.129173 1.173726 1.282886 1.153801 1.227280 0.985418 1.151673 1.000669 1.188882 1.357334 1.293157 1.074105 1.069820 1.102301 1.050182 1.405992 1.125319 1.301462 1.349111 1.776011 1.506029 1.451543 1.410833 1.409589 1.145577 1.673549 1.382882 1.619126 1.879009 1.147600 1.161298 1.254256 1.166578 1.309982 1.376485 1.263232 1.073046 1.183319 1.232242 1.205882 1.035332 1.231061 1.225559 1.329946 1.138258 1.183204 1.184633 1.211422 1.018987 1.092579 1.378560 1.482547 1.309984 1.274454 1.328479 1.347028 1.250395 1.133957 1.209077 1.508354 1.461370 1.230305 1.224541 1.431870 1.278565 1.994730 1.226071 1.710319 1.452456 1.704797 1.754867 1.637013 1.433371 1.938901 1.813459 1.692624 1.558752 1.764773 1.170362 1.990771 2.029036 1.889387 1.836954 2.130202 2.265725 2.159686 2.251588 2.288678 2.125731 2.175420 2.326855 2.077871 2.198962 2.195650 1.727192 1.625836 2.131743 1.897305 2.112606 2.650716 2.890048 2.135911 2.173458 2.213056 2.202176 2.235331 2.335074 2.599838 2.275178 2.107251 2.963378 2.932443 2.843515 2.825047 3.011340 2.964783 3.021468 2.968584 3.106685 2.951028 2.545209 2.820527 2.927239 2.780900 2.751530 2.600500 2.660110 2.734185 2.694248 2.605905 2.653523 2.718249 2.727306 2.809185 2.756593 2.858687 2.690516 2.801264 2.836282 2.702508 2.986831 3.075688 2.815623 3.019483 5.383404 57.411060 57.417922 57.392167 57.407827 57.401855 57.407848 57.384420 57.392592 57.397268 57.394404 57.384993 57.397123 57.399743 57.385969 105.841532 6.165295811179D+02 PT1936.700S 2017-07-19T06:23:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.237360 0.287975 -0.625526 -0.633809 0.353924 0.449247 -0.789630 -0.803054 -0.774228 -0.447698 -0.416208 -0.414387 -0.380935 0.338046 -0.564659 0.235857 0.244117 0.241538 0.236963 0.216901 0.216214 0.244017 0.226056 0.225504 0.221607 0.238707 0.211655 0.217881 0.243207 0.247040 0.247318 0.249030 0.222627 0.222407 0.249657 0.00000 -9.90186 -9.90128 -9.89971 -9.89828 -9.89685 -9.88863 -9.88849 -9.87740 -9.87149 -9.87115 -0.96315 -0.79160 -0.76127 -0.71377 -0.68159 -0.67139 -0.63113 -0.60644 -0.60561 -0.55365 -0.54833 -0.52561 -0.51581 -0.47971 -0.46206 -0.43307 -0.42427 -0.42129 -0.40950 -0.39676 -0.38037 -0.37690 -0.37408 -0.36789 -0.36470 -0.33631 -0.33280 -0.33180 -0.32432 -0.31798 -0.31057 -0.30276 -0.28511 -0.28395 -0.27446 -0.27363 -0.26940 -0.24162 -0.23191 -0.22133 -0.18423 -0.03306 -0.02237 0.04684 0.08231 0.08481 0.08975 0.09096 0.09832 0.10291 0.10657 0.12269 0.12350 0.12656 0.13782 0.14197 0.15079 0.15364 0.16335 0.16911 0.16997 0.17230 0.17974 0.18303 0.18615 0.19134 0.19773 0.20130 0.20522 0.22251 0.22556 0.23239 0.23367 0.24202 0.25624 0.25682 0.28137 0.28717 0.29287 0.29512 0.29940 0.30429 0.31459 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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 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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13233 0.85936 0.94528 0.90176 0.99215 1.24856 1.18782 0.20095 0.42205 0.37739 1.17428 0.81399 0.72745 0.52460 0.86691 0.85707 0.88110 -0.03803 -0.04338 0.01000 1.17422 0.81433 0.72823 0.64111 0.94204 0.89222 0.84724 0.23916 0.19589 0.10843 1.17422 0.81433 0.72818 0.64072 0.94013 0.86523 0.87590 0.24232 0.13791 0.16857 1.17443 0.81399 0.72876 0.49891 0.84679 0.84595 0.85366 -0.00348 -0.00837 -0.03560 1.17436 0.81389 0.74897 0.45676 0.89544 0.82248 0.87605 -0.13461 0.07093 -0.14020 1.17427 0.81423 0.72328 0.71871 0.92334 0.86980 0.90861 0.22895 0.16473 0.21784 1.17426 0.81423 0.72395 0.70936 0.86609 0.91837 0.91845 0.15351 0.23213 0.23566 1.17426 0.81423 0.72317 0.71931 0.92541 0.91539 0.86131 0.23652 0.23242 0.14339 1.17439 0.81394 0.74905 0.58155 0.91570 0.80663 0.88847 0.06301 0.21922 0.20985 1.17439 0.81398 0.75141 0.55933 0.92178 0.81181 0.87760 0.06522 0.23162 0.18690 1.17431 0.81410 0.74373 0.53691 0.92154 0.83775 0.87980 0.07358 0.24841 0.14747 1.17434 0.81409 0.74742 0.55191 0.92135 0.82393 0.88453 0.07204 0.20929 0.17763 1.17448 0.81403 0.77556 0.32656 0.75819 0.85428 0.91390 -0.04054 0.10843 -0.00439 1.17435 0.81432 0.74816 0.68579 0.87292 0.90074 0.86135 0.17607 0.15866 0.14527 0.51369 0.25343 0.51509 0.25357 0.51509 0.25299 0.51353 0.25202 0.51124 0.27908 0.51133 0.28213 0.51204 0.24963 0.51331 0.27211 0.51320 0.27308 0.51069 0.27637 0.51224 0.24747 0.51135 0.28236 0.51114 0.27796 0.51626 0.24530 0.51638 0.23981 0.51604 0.24683 0.51216 0.24003 0.51188 0.26833 0.51187 0.26854 0.51320 0.24283 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.267658 0.226005 -0.582864 -0.587503 0.284962 0.415913 -0.743764 -0.746021 -0.745427 -0.421809 -0.394043 -0.377578 -0.376531 0.319499 -0.537627 0.232883 0.231347 0.231919 0.234454 0.209689 0.206546 0.238331 0.214582 0.213724 0.212939 0.240288 0.206298 0.210908 0.238434 0.243812 0.237126 0.247813 0.219792 0.219592 0.243968 0.00000 -1.47133040e-01 -4.08214861e-01 -4.61819491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3740 -1.0376 -1.1738 1.6107 -82.2749 -92.8285 -90.4640 4.3103 6.7085 3.8061 6.2475 -4.3060 -1.9415 4.3103 6.7085 3.8061 -81.8772 15.3993 -1.6551 -11.2740 -22.2481 -25.1654 -12.4824 5.4316 6.5820 -4.5314 -3690.6901 -708.0635 -649.2988 127.5662 84.6543 15.7890 14.1974 -53.5003 26.8996 -785.0241 -779.5049 -220.7301 23.6565 0.4995 -4.2101 0 -619.8178714 4.781E-9 4.718E-5 4.6448953,-3.2014286,-1.4434666,3.2046286,4.9876384,2.8297335 C01 [X(C14H20O1)] -0.147133 -0.4082149 -0.4618195 @ 0.000017164 -0.000040725 -0.000042540 0.000220430 0.000087755 -0.000081583 -0.000117481 0.000035540 0.000086212 -0.000098611 -0.000023782 -0.000044875 -0.000026748 -0.000100604 0.000075440 -0.000133736 -0.000033392 0.000029107 0.000007461 -0.000015227 0.000013572 0.000052726 -0.000071106 0.000051223 -0.000008003 -0.000004249 0.000001497 -0.000000936 0.000017928 0.000037556 0.000019800 -0.000003868 -0.000047780 0.000094664 -0.000016370 -0.000043406 0.000010917 0.000011414 0.000010267 -0.000133337 0.000000365 0.000014854 -0.000000710 0.000085550 0.000133241 0.000019539 -0.000037581 -0.000063094 0.000038986 -0.000027105 -0.000029993 0.000036429 0.000014227 0.000012154 0.000028211 0.000027018 0.000036951 -0.000001566 0.000003226 -0.000016856 0.000012107 0.000003865 -0.000001775 -0.000010405 0.000015421 0.000001876 -0.000012315 0.000035040 -0.000020387 -0.000013408 0.000026728 -0.000041137 -0.000029938 0.000017798 -0.000012585 -0.000006397 0.000008912 -0.000009121 0.000012648 0.000002387 -0.000000051 0.000007726 0.000012625 -0.000002839 -0.000003375 -0.000003163 -0.000014843 0.000002403 0.000009861 0.000012709 -0.000021911 0.000000067 0.000013074 0.000011181 0.000007605 0.000006993 0.000008682 -0.000029689 -0.000027881 0.000008158 -0.000018864 -0.000039230 0.000009645 0.000002395 0.000003251 184.14919999999995 AuxInfo=1/0/N:7,8,9,15,10,11,12,13,3,4,6,14,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:35OCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s5;s5;s5;s6;s6;s10;s11;s1s12s13;s1;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000143978 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:7,8,9,15,10,11,12,13,3,4,6,14,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:35OCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s5;s5;s5;s6;s6;s10;s11;s1s12s13;s1;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8296.inp" -scrdir="/scratch/" chk=000143978-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000143978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000233 0.000083 0.117904 0.029214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.055567e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1000.6006520195 190 440 190 56 56 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 0 184.14919999999995 AuxInfo=1/0/N:7,8,9,15,10,11,12,13,3,4,6,14,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:35OCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s5;s5;s5;s6;s6;s10;s11;s1s12s13;s1;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.778322 0.000000 6.601263 1.539904 0.000000 6.572955 1.539785 1.538936 0.000000 6.606638 1.571831 2.691517 2.690880 0.000000 4.258917 1.519845 2.584558 2.584053 2.615619 0.000000 6.537636 2.553878 3.435203 3.958037 1.554445 3.084967 0.000000 8.116943 2.602397 3.050021 3.058309 1.553684 3.982466 2.512761 0.000000 6.515446 2.553683 3.952968 3.419666 1.554425 3.098002 2.533536 2.512658 0.000000 3.764391 2.558912 3.159033 3.701205 3.483288 1.415576 3.336459 4.836258 4.168971 0.000000 3.687708 2.563677 3.717201 3.173319 3.472400 1.422245 4.135314 4.837979 3.325402 2.426284 0.000000 2.500768 3.868312 4.499457 4.900392 4.737789 2.474243 4.484655 6.171804 5.149874 1.414005 2.821647 0.000000 2.386534 3.862588 4.903646 4.502004 4.721229 2.468861 5.105957 6.164759 4.478606 2.813245 1.406329 2.452089 0.000000 1.406058 4.375985 5.225287 5.224451 5.245966 2.856148 5.252862 6.738277 5.274818 2.442285 2.443264 1.416385 1.417332 0.000000 1.463799 6.651834 7.314666 7.546039 7.458353 5.160058 7.136784 8.957622 7.547264 4.302876 4.894085 2.889990 3.725361 2.452138 0.000000 6.233800 2.265622 1.094428 2.261775 3.595157 2.727080 4.092800 4.111517 4.810613 2.919103 3.853512 4.112776 4.821080 4.930601 6.817684 0.000000 7.587236 2.285079 1.093367 2.264673 2.887208 3.525692 3.495401 2.727854 4.309399 3.988724 4.712237 5.371628 5.926520 6.204934 8.229841 1.836968 0.000000 7.546026 2.284690 2.264926 1.093398 2.885777 3.524800 4.316783 2.742920 3.469340 4.699538 3.997242 5.925476 5.370821 6.203487 8.569535 3.143761 2.556201 0.000000 6.184029 2.265419 2.262405 1.094417 3.594049 2.726205 4.810861 4.121445 4.078214 3.830911 2.940602 4.811559 4.121952 4.929060 7.222881 2.546755 3.144017 1.836731 0.000000 6.890992 2.799342 3.175121 4.099311 2.207871 3.416347 1.106412 2.793134 3.509242 3.380343 4.683687 4.600558 5.631120 5.598215 7.333981 3.701089 3.033758 4.513054 4.982074 0.000000 7.363668 3.523310 4.396339 4.822540 2.197754 4.109324 1.106476 2.714680 2.784141 4.382304 5.020659 5.435561 5.960697 6.141363 7.947764 5.130002 4.297636 4.999122 5.728372 1.790101 0.000000 5.616342 2.820534 3.876005 4.348217 2.211019 2.761920 1.103965 3.493060 2.780929 2.761703 3.689506 3.676199 4.416611 4.411055 6.166271 4.329964 4.179505 4.890236 5.017134 1.789476 1.787562 0.000000 8.482147 2.889986 3.237407 2.795991 2.222791 4.320798 3.501963 1.104764 2.785076 5.376516 4.968065 6.692493 6.356862 7.108860 9.438963 4.330258 2.986142 2.119563 3.787156 3.820994 3.743223 4.383116 0.000000 8.499041 2.902185 2.810589 3.279007 2.222777 4.322685 2.772300 1.104990 3.501491 4.956085 5.387980 6.350940 6.688807 7.102920 9.214934 3.793519 2.130136 3.045428 4.371498 2.596602 3.050878 3.815830 1.792497 0.000000 8.741851 3.547699 4.120904 4.121175 2.181334 4.788057 2.727785 1.106019 2.714664 5.580117 5.568571 6.854942 6.837362 7.402561 9.565557 5.158253 3.743444 3.743578 5.158276 3.134983 2.461036 3.729366 1.779571 1.779604 0.000000 5.588774 2.818583 4.346505 3.853659 2.211587 2.774690 2.784173 3.493440 1.103841 3.737075 2.731168 4.473860 3.658188 4.436093 6.643327 5.021789 4.889608 4.146192 4.304247 3.805147 3.138025 2.575057 3.824895 4.382875 3.721263 0.000000 7.340071 3.523455 4.819538 4.385776 2.198169 4.117777 2.782031 2.717698 1.106444 5.053087 4.364454 6.002024 5.421082 6.157252 8.320511 5.728946 4.994625 4.278931 5.119394 3.804145 2.574003 3.130061 3.075015 3.738807 2.449533 1.786829 0.000000 6.860260 2.800670 4.085992 3.154087 2.206933 3.440623 3.508745 2.788997 1.106482 4.717730 3.396205 5.682411 4.623277 5.639188 8.017922 4.975406 4.491377 2.993751 3.685978 4.376817 3.803866 3.803639 2.605526 3.823666 3.110295 1.789848 1.790165 0.000000 4.662113 2.756567 2.963650 3.928319 3.539902 2.169966 3.110673 4.696978 4.551362 1.096428 3.421864 2.170056 3.909610 3.432238 4.956805 2.653815 3.566241 4.874353 4.247913 2.805843 4.151926 2.712509 5.365278 4.588430 5.426936 4.308751 5.332893 5.193453 0.000000 4.550947 2.764649 3.953585 2.992036 3.521724 2.177651 4.509836 4.700988 3.072578 3.421660 1.096103 3.917661 2.165016 3.433047 5.853995 4.281563 4.894145 3.585719 2.697978 5.161269 5.288174 4.248435 4.609937 5.388304 5.406844 2.638472 4.108325 2.800314 4.330349 0.000000 2.793903 4.731141 5.180686 5.792914 5.535212 3.455171 5.044453 6.919906 6.061366 2.172655 3.915768 1.094321 3.452291 2.193339 2.589574 4.671234 5.957165 6.829628 5.739150 4.999109 5.949079 4.205884 7.528667 6.983738 7.568910 5.399486 6.843122 6.675354 2.485814 5.011766 0.000000 2.563525 4.749995 5.821770 5.218479 5.538545 3.466451 6.023691 6.941213 5.055539 3.907457 2.187649 3.434521 1.094387 2.166266 4.023813 5.770431 6.855693 5.994493 4.719622 6.632031 6.805661 5.337778 7.028600 7.554258 7.572699 4.192454 5.948189 5.051040 5.003759 2.515168 4.347332 0.000000 2.133883 6.647007 7.368210 7.722862 7.263105 5.213630 6.727628 8.766246 7.379369 4.230869 5.127775 2.877687 4.097761 2.777300 1.107750 6.941556 8.197672 8.722740 7.552489 6.914027 7.449428 5.701659 9.358313 9.006404 9.280347 6.468850 8.048166 7.985506 4.754209 6.130412 2.385886 4.526050 0.000000 2.133442 6.642642 7.076836 7.438809 7.604229 5.208211 7.299744 9.035618 7.890701 4.225246 5.120062 2.874226 4.091572 2.775332 1.107711 6.436441 7.976142 8.505467 7.079788 7.345266 8.192377 6.410963 9.508196 9.175193 9.727897 7.085299 8.728215 8.339593 4.744443 6.117715 2.380092 4.517177 1.809188 0.000000 2.048348 7.650498 8.347372 8.492644 8.445137 6.141006 8.153223 9.960345 8.421922 5.369624 5.718798 3.963114 4.434683 3.330085 1.100039 7.848542 9.286390 9.502390 8.102287 8.397234 8.929371 7.160134 10.409263 10.261047 10.550559 7.468471 9.175439 8.849127 6.053561 6.599230 3.683402 4.492742 1.804612 1.804674 0.000000 C14H20O 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 0 184.14919999999995 AuxInfo=1/0/N:7,8,9,15,10,11,12,13,3,4,6,14,5,2,1/E:(1,2,3)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.3,8.3,11.3,12.3/rA:35OCCCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s2;s5;s5;s5;s6;s6;s10;s11;s1s12s13;s1;s3;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3131355 0.3049165 0.3013782 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= 8515 NPrTT= 42570 LenC2= 7895 LenP2D= 26415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.41D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 187 187 187 187 187 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -619.502599521702 -619.601633965828 -0.099034444126 -619.793073401060 -0.191439435232 -619.794299273523 -0.001225872463 -619.816976132994 -0.022676859472 -619.817510452499 -0.000534319505 -619.817531599101 -0.000021146601 -619.817544777820 -0.000013178719 -619.817818527614 -0.000273749794 -619.817818900222 -0.000000372609 -619.817818958346 -0.000000058123 -619.817819185443 -0.000000227097 -619.817819201170 -0.000000015727 -619.817819201538 -0.000000000368 -619.817819201576 -0.000000000038 -619.817819201617 -0.000000000042 -619.817819202 16 6.165298049593e+02 -3.441472908213e+03 1.204524632033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123614. 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= 18145 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= 7.50D-15 1.00D-09 XBig12= 2.94D+02 1.15D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.50D-15 1.00D-09 XBig12= 8.79D+01 2.13D+00. 105 vectors produced by pass 2 Test12= 7.50D-15 1.00D-09 XBig12= 4.09D-01 7.67D-02. 105 vectors produced by pass 3 Test12= 7.50D-15 1.00D-09 XBig12= 1.59D-04 1.35D-03. 50 vectors produced by pass 4 Test12= 7.50D-15 1.00D-09 XBig12= 1.25D-08 7.97D-06. 3 vectors produced by pass 5 Test12= 7.50D-15 1.00D-09 XBig12= 1.16D-12 8.34D-08. 1 vectors produced by pass 6 Test12= 7.50D-15 1.00D-09 XBig12= 8.97D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.968 8.711 116.164 -0.101 6.838 137.842 323.997 20.919 186.432 -6.919 25.480 273.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2229.900S 2017-07-19T06:33:38.000+02:00 -18.78816 -9.95874 -9.94854 -9.91180 -9.91004 -9.90186 -9.90127 -9.89971 -9.89828 -9.89685 -9.88863 -9.88849 -9.87739 -9.87149 -9.87115 -0.96315 -0.79161 -0.76127 -0.71376 -0.68158 -0.67138 -0.63113 -0.60644 -0.60561 -0.55365 -0.54833 -0.52560 -0.51581 -0.47971 -0.46206 -0.43307 -0.42426 -0.42129 -0.40950 -0.39676 -0.38037 -0.37690 -0.37408 -0.36789 -0.36470 -0.33631 -0.33280 -0.33180 -0.32432 -0.31798 -0.31057 -0.30276 -0.28511 -0.28395 -0.27446 -0.27363 -0.26940 -0.24162 -0.23191 -0.22133 -0.18423 -0.03306 -0.02236 0.04684 0.08231 0.08481 0.08975 0.09096 0.09833 0.10292 0.10656 0.12270 0.12350 0.12657 0.13782 0.14198 0.15079 0.15365 0.16336 0.16911 0.16996 0.17230 0.17974 0.18304 0.18614 0.19135 0.19773 0.20131 0.20523 0.22252 0.22556 0.23240 0.23366 0.24202 0.25624 0.25682 0.28138 0.28718 0.29288 0.29513 0.29941 0.30430 0.31459 0.31775 0.32728 0.32854 0.33519 0.35171 0.35561 0.36111 0.36409 0.37534 0.39051 0.39263 0.39665 0.41345 0.41852 0.42535 0.42768 0.43714 0.43951 0.44306 0.45076 0.45507 0.47591 0.47996 0.49528 0.49847 0.51280 0.53915 0.54505 0.59888 0.60249 0.61214 0.63266 0.63801 0.65472 0.67323 0.72005 0.73660 0.78047 0.78557 0.79755 0.80215 0.83636 0.86541 0.86960 0.91994 0.92588 0.94179 0.95272 0.97254 1.00054 1.00664 1.02169 1.04806 1.04986 1.05866 1.06198 1.08418 1.10422 1.11264 1.12179 1.14720 1.15645 1.16667 1.18733 1.19418 1.21076 1.23783 1.23864 1.27195 1.28334 1.30472 1.36066 1.36335 1.38771 1.41384 1.51001 1.78932 22.32136 22.50948 22.51506 22.56708 22.57914 22.58695 22.63192 22.64482 22.65067 22.67789 22.70809 22.71454 22.73545 22.80507 41.56328 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.267663 0.225777 -0.582809 -0.587300 0.285096 0.416176 -0.743756 -0.745841 -0.745561 -0.421973 -0.394068 -0.377545 -0.376609 0.319504 -0.537564 0.232877 0.231315 0.231880 0.234404 0.209679 0.206547 0.238314 0.214531 0.213652 0.212862 0.240329 0.206309 0.210923 0.238443 0.243806 0.237108 0.247850 0.219756 0.219580 0.243972 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 O C C C C C C C C C C C C C C -0.267663 0.225777 -0.118617 -0.121016 0.285096 0.416176 -0.089215 -0.104797 -0.088000 -0.183531 -0.150262 -0.140437 -0.128759 0.319504 0.145744 0.00000 -1.55985164e-01 -2.56478588e-01 -5.58173682e-01 2.03967644e+02 8.71134661e+00 1.16164406e+02 -1.00787395e-01 6.83792777e+00 1.37841643e+02 -18.9835 -14.6642 -0.0007 -0.0006 -0.0001 4.7099 6.0191 52.1877 69.4908 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 -16.8434 52.1100 69.4465 108.2111 135.8543 176.1598 182.3330 215.8369 234.8973 248.7470 258.7201 266.0162 276.3779 304.9249 340.0074 358.1618 380.5286 392.6357 418.5103 438.1236 448.3421 502.5820 544.7595 551.1313 588.1526 633.5343 717.3944 737.7336 784.3216 802.2050 816.6538 838.4829 850.4255 911.7479 916.2572 923.5604 928.3931 934.4941 942.8062 947.0525 968.9744 988.9803 1003.1644 1018.6976 1028.1914 1054.8094 1074.7959 1089.1018 1111.4944 1112.2617 1155.6810 1160.7466 1175.4563 1185.8922 1214.9466 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