Gaussian 09 GINC-KIMIK2029 CBGUSER 000278875 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.1099095999998 0 1 AuxInfo=1/0/N:14,18,19,10,16,17,11,12,13,9,15,1,2,3,6,7,8,4,5/E:(2,3)(5,6)(8,9)(12,13,14)(16,17)(18,19)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:34FFFOOO1O1O1CCC3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s4s7s9;s5s8s9;s10;s1s2s3s11;s4;s5;s16;s17;s10;s10;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27561.inp" -scrdir="/scratch/" chk=000278875.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278875 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 19 19 19 16 16 16 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 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 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 1 2 3 4 4 5 5 6 7 8 9 9 9 9 10 10 10 11 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 15 15 15 12 16 13 17 11 12 13 10 11 12 13 14 20 21 15 22 23 24 18 25 26 19 27 28 29 30 31 32 33 34 1.3367 1.3385 1.3367 1.3694 1.4712 1.3684 1.472 1.1956 1.2 1.2019 1.5551 1.5374 1.5395 1.5321 1.5199 1.1116 1.1119 1.562 1.1037 1.097 1.0966 1.5113 1.1065 1.1043 1.5116 1.1042 1.1064 1.1005 1.0984 1.0977 1.0979 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 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 12 13 10 10 10 11 11 12 9 9 9 14 14 20 6 6 9 4 4 7 5 5 8 10 10 10 22 22 23 1 1 1 2 2 3 4 4 4 18 18 25 5 5 5 19 19 27 16 16 16 29 29 30 17 17 17 32 32 33 4 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 11 12 13 12 13 13 14 20 21 20 21 21 9 15 15 7 9 9 8 9 9 22 23 24 23 24 24 2 3 11 3 11 11 18 25 26 25 26 26 19 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 118.4015 117.9991 108.0044 110.2806 107.8301 108.4494 112.6593 109.602 113.638 108.2259 108.4563 110.1654 110.1197 105.923 123.8974 119.0755 117.0248 123.8922 107.0618 129.034 124.0555 107.7049 128.2334 111.7158 110.8878 112.8052 106.9002 106.8468 107.3721 105.0137 105.0101 115.4828 105.0773 113.1368 112.1908 109.7382 100.2625 108.0738 113.6103 113.1994 111.0511 110.0099 107.9961 100.2023 113.124 113.4849 111.1309 111.5879 111.8038 111.3242 107.2349 107.2196 107.4186 111.7975 111.4982 111.3061 107.307 107.5082 107.1798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 17 17 13 13 13 11 11 11 12 12 12 13 13 13 10 10 12 12 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 20 20 20 21 21 21 6 6 6 9 9 9 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 12 12 16 16 16 13 13 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 7 9 18 25 26 8 9 19 27 28 14 20 21 14 20 21 14 20 21 6 15 6 15 6 15 4 7 4 7 4 7 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 1 2 3 1 2 3 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 0.1631 179.0003 -76.3085 163.8635 47.5634 2.8593 -176.3008 72.5554 -51.345 -167.6784 177.3085 54.6044 -59.8769 -64.3418 172.9541 58.4728 55.2989 -67.4053 178.1135 24.0655 -156.5063 -95.4486 83.9795 143.05 -37.5218 -152.4986 26.2587 -34.422 144.3353 88.9393 -92.3034 82.0442 -97.0699 -37.0419 143.844 -157.8862 22.9997 57.8481 176.9858 -62.5408 179.4786 -61.3837 59.0896 -64.0476 55.0901 175.5635 140.5934 -98.3611 20.3111 -38.8635 82.182 -159.1458 68.9545 -51.1439 -171.2948 -179.736 60.1657 -59.9852 -51.8682 -171.9666 67.8825 50.6461 -69.4781 170.8945 171.5124 51.3882 -68.2393 -60.6851 179.1907 59.5632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9510 LenP2D= 30845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.61D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00342 0.00471 0.00497 0.00556 0.00630 0.00641 0.00674 0.00728 0.02018 0.02074 0.02581 0.02909 0.03657 0.04524 0.04617 0.04905 0.05093 0.05135 0.05459 0.05527 0.05581 0.05615 0.05651 0.05726 0.05795 0.05873 0.05969 0.06307 0.07144 0.08746 0.11026 0.11510 0.11595 0.11733 0.12525 0.13732 0.13752 0.15427 0.15783 0.15896 0.15932 0.15996 0.16002 0.16020 0.16059 0.16068 0.16136 0.18617 0.19436 0.21369 0.22200 0.22625 0.23477 0.23894 0.24674 0.25027 0.25138 0.25219 0.25608 0.25921 0.26186 0.26441 0.28222 0.29237 0.29476 0.30304 0.30983 0.31376 0.32297 0.32463 0.32899 0.32994 0.33069 0.33219 0.33230 0.33559 0.33635 0.33814 0.33865 0.33919 0.33961 0.33983 0.34017 0.34176 0.35587 0.36945 0.44161 0.48599 0.49686 0.51153 0.56511 0.58378 0.94434 0.98493 1.05557 RFO step: Lambda=-3.45500757D-08. 1 2 0.00079987 0.00000047 0.00000032 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.68030 2.66369 2.65365 2.63168 2.83730 2.63512 2.83580 2.35125 2.34797 2.34582 2.98261 2.92757 2.91705 2.92281 2.91072 2.08742 2.08930 2.96499 2.08340 2.08779 2.08690 2.89037 2.08035 2.08590 2.89055 2.08606 2.08050 2.08408 2.08499 2.08925 2.08528 2.08423 2.08939 2.05689 2.04907 1.89331 1.90226 1.89784 1.91393 1.91641 1.93938 2.00524 1.86279 1.87112 1.93082 1.93030 1.85613 2.16906 2.04966 2.06441 2.17547 1.88837 2.21811 2.17981 1.86544 2.23735 1.95318 1.90564 1.95301 1.89322 1.87579 1.88067 1.86413 1.87161 1.97537 1.86158 1.93576 1.94937 1.92915 1.79938 1.88475 1.96321 1.95430 1.92556 1.93020 1.88639 1.80016 1.95196 1.96352 1.92447 1.93844 1.93589 1.90942 1.90505 1.88607 1.88760 1.93687 1.93785 1.90965 1.90507 1.88692 1.88607 0.01173 3.10307 -1.48947 2.69192 0.65378 -0.03012 -3.13765 1.51170 -0.63038 -2.66835 3.00369 0.85648 -1.12668 -1.19643 2.93955 0.95638 0.92017 -1.22703 3.07298 0.13021 -2.99974 -1.94552 1.20772 2.20203 -0.92791 -1.94175 1.14801 0.12845 -3.06498 2.25035 -0.94307 1.46636 -1.63969 -0.60267 2.57447 -2.72312 0.45401 0.97351 3.06971 -1.13306 3.08386 -1.10312 0.97729 -1.14740 0.94880 3.02922 3.11931 -1.06912 1.00493 -0.03313 2.06163 -2.14750 1.14751 -0.97432 -3.05516 -3.13487 1.02648 -1.05435 -0.95466 -3.07649 1.12586 0.97681 -1.14533 3.05756 3.08021 0.95807 -1.12223 -1.02581 3.13523 1.05493 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00006 0.00001 0.00001 -0.00007 0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00006 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00005 0.00010 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00005 -0.00002 0.00008 -0.00002 -0.00007 -0.00001 0.00000 0.00004 0.00001 -0.00004 0.00000 -0.00005 -0.00003 0.00008 -0.00001 0.00012 -0.00011 0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00005 0.00006 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00018 0.00017 0.00017 -0.00009 -0.00016 -0.00030 -0.00032 -0.00029 0.00007 0.00006 0.00004 0.00019 0.00018 0.00016 0.00012 0.00011 0.00010 0.00033 0.00053 0.00023 0.00043 0.00028 0.00047 -0.00051 -0.00050 -0.00046 -0.00045 -0.00047 -0.00046 -0.00095 -0.00103 -0.00089 -0.00097 -0.00094 -0.00102 0.00009 0.00012 0.00008 0.00010 0.00012 0.00009 0.00007 0.00010 0.00006 -0.00006 -0.00012 -0.00014 -0.00024 -0.00030 -0.00032 -0.00011 -0.00012 -0.00011 -0.00010 -0.00011 -0.00010 -0.00011 -0.00012 -0.00011 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00007 -0.00002 -0.00010 0.00001 0.00000 -0.00008 0.00000 -0.00007 0.00005 -0.00004 0.00010 0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00006 0.00006 0.00006 -0.00004 0.00005 -0.00018 0.00004 0.00007 0.00004 0.00004 -0.00006 -0.00003 -0.00006 0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00003 0.00005 -0.00004 0.00000 0.00004 0.00003 0.00000 -0.00003 -0.00005 0.00002 -0.00001 0.00002 -0.00005 -0.00002 -0.00003 0.00009 0.00005 -0.00008 0.00005 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00010 -0.00004 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00000 0.00002 -0.00004 -0.00018 -0.00025 -0.00039 -0.00037 -0.00031 0.00007 -0.00009 -0.00008 -0.00007 -0.00008 0.00023 0.00023 0.00027 0.00037 0.00037 0.00040 0.00043 0.00043 0.00047 -0.00013 -0.00029 -0.00027 -0.00043 -0.00024 -0.00040 0.00011 0.00004 0.00025 0.00018 0.00009 0.00003 0.00003 -0.00014 0.00008 -0.00009 0.00011 -0.00006 0.00013 0.00013 0.00017 0.00020 0.00019 0.00024 0.00005 0.00005 0.00010 0.00038 0.00031 0.00033 0.00053 0.00046 0.00048 0.00012 0.00018 0.00016 0.00005 0.00012 0.00010 0.00001 0.00008 0.00006 0.00047 0.00044 0.00050 0.00047 0.00043 0.00050 0.00049 0.00045 0.00052 0.00003 0.00003 -0.00002 0.00007 0.00001 -0.00013 0.00003 0.00002 -0.00007 0.00000 -0.00008 0.00007 -0.00008 0.00020 0.00003 -0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00007 0.00002 0.00004 0.00011 -0.00006 0.00014 -0.00020 -0.00003 0.00007 0.00005 0.00008 -0.00006 -0.00007 -0.00007 -0.00004 -0.00001 0.00005 0.00000 0.00008 -0.00008 0.00007 -0.00007 0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00002 0.00006 -0.00007 -0.00005 -0.00007 0.00015 0.00007 -0.00008 0.00004 0.00000 0.00000 -0.00003 0.00009 -0.00003 -0.00005 -0.00002 0.00000 0.00002 -0.00004 0.00002 0.00007 -0.00003 0.00002 -0.00004 0.00006 0.00000 -0.00007 0.00002 0.00002 -0.00004 -0.00021 -0.00027 -0.00022 -0.00021 -0.00015 -0.00002 -0.00025 -0.00038 -0.00039 -0.00037 0.00030 0.00030 0.00031 0.00055 0.00055 0.00057 0.00055 0.00055 0.00056 0.00020 0.00024 -0.00004 0.00000 0.00003 0.00007 -0.00040 -0.00046 -0.00021 -0.00026 -0.00038 -0.00044 -0.00092 -0.00117 -0.00081 -0.00106 -0.00083 -0.00109 0.00023 0.00025 0.00026 0.00029 0.00032 0.00032 0.00013 0.00015 0.00016 0.00032 0.00019 0.00019 0.00029 0.00016 0.00015 0.00001 0.00006 0.00005 -0.00005 0.00001 -0.00001 -0.00009 -0.00004 -0.00005 0.00050 0.00044 0.00053 0.00051 0.00044 0.00053 0.00052 0.00045 0.00054 2.68033 2.66371 2.65363 2.63176 2.83730 2.63498 2.83583 2.35126 2.34790 2.34582 2.98253 2.92763 2.91696 2.92300 2.91075 2.08741 2.08931 2.96493 2.08339 2.08778 2.08691 2.89040 2.08032 2.08592 2.89052 2.08606 2.08051 2.08406 2.08500 2.08927 2.08527 2.08423 2.08940 2.05683 2.04909 1.89335 1.90237 1.89778 1.91406 1.91622 1.93935 2.00531 1.86284 1.87120 1.93076 1.93023 1.85606 2.16902 2.04965 2.06446 2.17547 1.88845 2.21803 2.17989 1.86536 2.23736 1.95322 1.90565 1.95300 1.89322 1.87575 1.88067 1.86410 1.87167 1.97531 1.86153 1.93569 1.94952 1.92922 1.79930 1.88480 1.96321 1.95430 1.92553 1.93029 1.88636 1.80011 1.95194 1.96352 1.92448 1.93840 1.93591 1.90949 1.90501 1.88609 1.88756 1.93693 1.93785 1.90959 1.90509 1.88694 1.88603 0.01152 3.10280 -1.48968 2.69172 0.65364 -0.03014 -3.13791 1.51132 -0.63077 -2.66872 3.00399 0.85678 -1.12637 -1.19587 2.94010 0.95695 0.92072 -1.22649 3.07355 0.13041 -2.99950 -1.94556 1.20772 2.20207 -0.92784 -1.94216 1.14755 0.12824 -3.06524 2.24997 -0.94351 1.46545 -1.64085 -0.60348 2.57340 -2.72396 0.45293 0.97374 3.06996 -1.13280 3.08415 -1.10281 0.97762 -1.14727 0.94895 3.02938 3.11963 -1.06892 1.00512 -0.03284 2.06179 -2.14735 1.14752 -0.97426 -3.05510 -3.13492 1.02649 -1.05436 -0.95475 -3.07653 1.12581 0.97732 -1.14489 3.05809 3.08072 0.95852 -1.12169 -1.02530 3.13568 1.05547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000011 0.003965 0.000800 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.809180e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 5 5 6 7 8 9 9 9 9 10 10 10 11 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 15 15 15 12 16 13 17 11 12 13 10 11 12 13 14 20 21 15 22 23 24 18 25 26 19 27 28 29 30 31 32 33 34 1.4184 1.4096 1.4043 1.3926 1.5014 1.3944 1.5006 1.2442 1.2425 1.2414 1.5783 1.5492 1.5436 1.5467 1.5403 1.1046 1.1056 1.569 1.1025 1.1048 1.1043 1.5295 1.1009 1.1038 1.5296 1.1039 1.101 1.1028 1.1033 1.1056 1.1035 1.1029 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 10 10 10 11 11 12 9 9 9 14 14 20 6 6 9 4 4 7 5 5 8 10 10 10 22 22 23 1 1 1 2 2 3 4 4 4 18 18 25 5 5 5 19 19 27 16 16 16 29 29 30 17 17 17 32 32 33 4 5 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 16 17 11 12 13 12 13 13 14 20 21 20 21 21 9 15 15 7 9 9 8 9 9 22 23 24 23 24 24 2 3 11 3 11 11 18 25 26 25 26 26 19 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 117.8513 117.4031 108.4788 108.9912 108.7384 109.66 109.8024 111.118 114.8918 106.7303 107.2071 110.6279 110.5979 106.3485 124.2779 117.4369 118.282 124.6454 108.1955 127.0882 124.8942 106.8817 128.1909 111.9093 109.1851 111.8993 108.4738 107.4748 107.7545 106.8065 107.2354 113.1806 106.6605 110.9108 111.6907 110.532 103.0968 107.9884 112.4836 111.9733 110.3264 110.5925 108.0822 103.1415 111.8391 112.5016 110.2639 111.0642 110.9182 109.4016 109.1512 108.0641 108.1516 110.9748 111.0306 109.4151 109.1524 108.1124 108.0637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 12 12 12 17 17 13 13 13 11 11 11 12 12 12 13 13 13 10 10 12 12 13 13 10 10 11 11 13 13 10 10 11 11 12 12 9 9 9 20 20 20 21 21 21 6 6 6 9 9 9 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 4 4 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 12 12 16 16 16 13 13 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 7 9 18 25 26 8 9 19 27 28 14 20 21 14 20 21 14 20 21 6 15 6 15 6 15 4 7 4 7 4 7 5 8 5 8 5 8 22 23 24 22 23 24 22 23 24 1 2 3 1 2 3 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 0.6723 177.7929 -85.3401 154.2358 37.4591 -1.7258 -179.7743 86.6141 -36.1182 -152.8853 172.0989 49.073 -64.5541 -68.5501 168.4239 54.7968 52.7221 -70.3038 176.0691 7.4603 -171.8723 -111.4699 69.1974 126.1672 -53.1655 -111.2544 65.776 7.3594 -175.6102 128.9358 -54.0338 84.0164 -93.9471 -34.5303 147.5062 -156.0234 26.0131 55.7781 175.8814 -64.9193 176.6923 -63.2044 55.9949 -65.7412 54.3621 173.5614 178.7231 -61.2559 57.5785 -1.8982 118.1228 -123.0429 65.7476 -55.8247 -175.0475 -179.6147 58.813 -60.4098 -54.6979 -176.2702 64.507 55.9673 -65.6224 175.1853 176.4832 54.8935 -64.2988 -58.7747 179.6356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.1099095999998 AuxInfo=1/0/N:14,18,19,10,16,17,11,12,13,9,15,1,2,3,6,7,8,4,5/E:(2,3)(5,6)(8,9)(12,13,14)(16,17)(18,19)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:34FFFOOO1O1O1CCC3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s4s7s9;s5s8s9;s10;s1s2s3s11;s4;s5;s16;s17;s10;s10;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.122567 0.000000 2.121079 2.123460 0.000000 2.289636 3.953744 3.527804 0.000000 3.265716 2.350778 4.079966 4.071731 0.000000 3.447387 3.178693 2.684966 3.375232 3.600676 0.000000 4.281722 5.452520 5.443488 2.268924 4.569095 4.200099 0.000000 3.590217 3.960524 5.224426 3.491041 2.271443 4.734042 3.383832 0.000000 2.966278 3.270506 3.771289 2.341525 2.344160 2.417313 2.477310 2.463973 0.000000 4.476507 4.378934 4.909239 3.658111 3.038848 2.774960 2.931065 3.316779 1.555108 0.000000 2.454187 2.423683 2.409056 2.566217 2.685881 1.195634 3.597619 3.646047 1.537388 2.501974 0.000000 3.143954 4.276974 4.281015 1.369443 3.658002 3.261392 1.199973 2.876020 1.539544 2.539346 2.496364 0.000000 3.032541 3.059462 4.303242 3.123410 1.368443 3.610438 3.309371 1.201942 1.532076 2.494929 2.554536 2.509994 0.000000 5.476791 5.530070 6.269125 4.420620 3.726341 4.283543 2.971530 3.266069 2.573654 1.519858 3.887334 3.092369 2.947815 0.000000 1.336698 1.338495 1.336683 2.817804 2.831332 2.384186 4.533645 3.902211 2.643006 3.916449 1.561956 3.334526 2.977401 5.161817 0.000000 3.310016 5.244132 4.523474 1.471214 5.480264 4.629707 2.754540 4.565951 3.742300 4.917016 3.972105 2.440585 4.450856 5.484999 4.076499 0.000000 4.190564 3.108529 5.134265 5.276548 1.472039 5.020139 5.737650 2.750023 3.739436 4.329631 4.118318 4.915630 2.435342 4.704184 3.955499 6.593684 0.000000 4.384842 6.132103 5.036792 2.439323 6.440560 4.753596 3.151873 5.723439 4.395209 5.255844 4.456380 3.097746 5.450929 5.888717 4.842740 1.511296 7.699847 0.000000 5.491044 4.514530 6.461381 6.167214 2.444319 5.863348 6.095156 3.107309 4.354329 4.498051 5.058871 5.511359 3.061748 4.440939 5.238706 7.460120 1.511614 8.510697 0.000000 4.785617 4.166835 4.931674 4.442973 2.789321 2.771628 4.017706 3.738594 2.176064 1.111574 2.668126 3.487488 2.772088 2.170338 3.986983 5.801727 3.985838 6.170520 4.102282 0.000000 4.889867 4.939204 5.026093 3.781785 3.997641 2.578840 2.996249 4.281174 2.179343 1.111911 2.716200 2.749954 3.458473 2.170009 4.263838 4.892579 5.359104 4.903271 5.590347 1.774854 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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 1.13096 0.86124 1.02922 0.89835 1.38556 1.42152 1.14138 0.46479 0.48333 0.29985 1.13095 0.86127 1.02797 0.90113 1.15318 1.39001 1.40549 0.29920 0.46357 0.49062 1.13095 0.86126 1.02972 0.89238 1.34905 1.20895 1.38983 0.44338 0.35141 0.46391 1.13237 0.85924 0.94989 0.88976 1.09197 1.16746 1.17955 0.28041 0.32571 0.39453 1.13234 0.85928 0.94656 0.89717 1.03163 1.19678 1.21417 0.20091 0.37678 0.40762 1.13249 0.85911 0.98319 0.83808 0.94588 1.34924 1.09901 0.30422 0.38948 0.18046 1.13245 0.85918 0.97586 0.83293 1.20163 1.12271 1.08879 0.35674 0.22478 0.36860 1.13244 0.85918 0.97399 0.83633 1.26578 1.07839 1.06997 0.40224 0.32494 0.22345 1.17424 0.81368 0.71913 0.64023 0.86397 0.88344 0.89107 0.05226 -0.00174 -0.01555 1.17428 0.81418 0.72305 0.64671 0.93685 0.86432 0.86095 0.20702 0.05714 0.12861 1.17454 0.81370 0.79214 0.37864 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2.337928 4.755274 3.008711 0.000000 2.862322 3.628061 3.670011 2.380074 2.364176 2.473735 2.497961 2.511448 0.000000 4.415305 4.772650 4.903102 3.408783 3.105434 2.794558 3.142050 3.368384 1.578329 0.000000 2.495091 2.455066 2.462181 2.509742 2.614064 1.244227 3.730078 3.679058 1.549203 2.537942 0.000000 3.057873 4.507530 3.823103 1.392626 3.695159 3.454445 1.242490 2.956204 1.543635 2.541581 2.528232 0.000000 2.795865 3.661195 4.371023 3.558261 1.394443 3.554624 3.083468 1.241354 1.546682 2.540038 2.532935 2.548614 0.000000 5.380153 6.040909 6.243546 4.349282 3.801571 4.330320 3.171555 3.312780 2.628710 1.540286 3.945090 3.168347 3.005996 0.000000 1.418355 1.409562 1.404250 2.896985 3.009595 2.410167 4.384119 4.038926 2.676789 4.005654 1.569004 3.240778 3.090171 5.275610 0.000000 3.994755 5.547362 3.840780 1.501432 5.857236 4.643600 2.817043 5.193622 3.799934 4.695177 3.988107 2.479392 4.863804 5.409581 4.143017 0.000000 3.908584 3.793039 5.522382 5.780427 1.500642 4.797235 5.519568 2.813051 3.785683 4.447579 4.058898 4.976404 2.474386 4.835688 4.130237 7.123689 0.000000 5.359361 6.673220 4.950728 2.490907 6.790667 5.155681 3.375092 6.135627 4.509084 4.940968 4.782936 3.241785 5.773707 5.531941 5.288090 1.529520 8.147993 0.000000 5.302847 5.158988 6.849113 6.756068 2.491246 5.623979 6.131092 3.384494 4.520428 4.708457 5.046627 5.760746 3.249329 4.723677 5.447617 8.108074 1.529611 8.966163 0.000000 4.715119 4.560901 5.083712 4.191922 2.861716 2.584574 4.180697 3.804560 2.171418 1.104615 2.634553 3.468190 2.819094 2.188942 4.102590 5.575973 4.130610 5.866283 4.275026 0.000000 4.864509 5.182125 4.904802 3.221238 4.050117 2.722846 3.335074 4.308189 2.178518 1.105610 2.771947 2.695502 3.481116 2.189310 4.291468 4.361172 5.462265 4.319550 5.785895 1.769201 0.000000 5.445282 6.478701 6.392948 4.087960 4.391441 4.865792 2.460811 3.338703 2.879629 2.203463 4.328522 2.848763 3.309293 1.102489 5.533882 4.901536 5.412872 4.957400 5.418938 3.115406 2.593454 0.000000 6.388920 6.855930 7.054102 5.167702 4.658951 4.847083 4.092449 4.378487 3.565343 2.170606 4.707048 4.105415 4.036729 1.104810 6.145688 6.168550 5.651404 6.062444 5.342306 2.537814 2.481157 1.791092 0.000000 5.418406 6.056271 6.593963 4.960089 3.411338 4.796150 3.630330 2.824041 2.949933 2.204748 4.287640 3.679165 2.730980 1.104341 5.460476 6.081290 4.156991 6.395358 3.831168 2.532910 3.115999 1.779399 1.784454 0.000000 3.981311 5.398152 3.413776 2.053118 6.260530 4.824453 3.801662 5.840573 4.406295 5.432680 4.236692 3.288007 5.428808 6.314529 4.059109 1.100872 7.497279 2.199816 8.618366 6.197056 5.090582 5.900184 7.085959 6.950509 0.000000 4.089579 5.968299 4.461976 2.120453 5.991354 5.378868 2.521200 4.921650 4.075841 5.059216 4.539053 2.603981 4.859336 5.526989 4.584577 1.103810 7.118820 2.195738 8.081170 6.008441 4.901149 4.872925 6.364913 6.079318 1.809565 0.000000 3.706301 4.103060 5.643651 5.790792 2.121045 5.395381 5.364132 2.506176 4.055531 4.946628 4.465929 4.967792 2.590453 5.210572 4.298823 6.999613 1.103894 8.135771 2.194211 4.847077 5.955874 5.588868 6.132825 4.508612 7.361138 6.839224 0.000000 4.084535 3.415182 5.440911 6.239262 2.053114 4.865360 6.326752 3.794626 4.382552 5.087229 4.272795 5.633543 3.281769 5.688973 4.119749 7.610577 1.100955 8.681946 2.200182 4.625564 6.018699 6.327649 6.455319 5.095090 7.849915 7.697230 1.809014 0.000000 5.684327 7.048067 5.585123 2.803947 6.685415 5.339884 2.904707 5.826007 4.349955 4.534274 4.941900 3.070085 5.567997 4.856345 5.673998 2.183630 8.019844 1.102847 8.673997 5.542122 3.929272 4.168744 5.312753 5.753956 3.113743 2.521889 8.021782 8.663801 0.000000 5.587759 6.543731 4.773150 2.722843 6.884350 4.730030 4.033869 6.584808 4.612770 4.886821 4.620992 3.629206 6.029890 5.678789 5.230954 2.182156 8.317555 1.103330 9.130689 5.684658 4.096416 5.280941 6.096362 6.613528 2.550986 3.110384 8.437309 8.761060 1.797771 0.000000 6.154234 7.563577 5.700675 3.443648 7.809096 6.196219 4.200184 7.029340 5.563256 6.030336 5.815787 4.221598 6.759931 6.540763 6.175722 2.164535 9.129538 1.105582 9.979367 6.968991 5.406343 5.882347 7.052103 7.392566 2.539023 2.559601 9.045986 9.663402 1.787383 1.788764 0.000000 5.741203 5.255658 6.981487 6.961626 2.725655 5.359035 6.497854 4.051303 4.634704 4.537978 5.020549 6.023016 3.645985 4.651267 5.616187 8.382970 2.183066 9.121732 1.103483 3.880604 5.552651 5.515291 5.090213 3.852407 8.893371 8.485229 3.110085 2.552083 8.821148 9.163743 10.178707 0.000000 5.491332 5.731718 7.157154 6.600162 2.803148 5.877717 5.612595 2.919893 4.372006 4.438344 5.218015 5.449555 3.079607 4.121834 5.765603 7.869323 2.183351 8.647533 1.102929 4.197247 5.540822 4.715423 4.744720 3.110903 8.496092 7.750718 2.520645 3.113811 8.240674 8.899101 9.637085 1.797977 0.000000 6.043791 5.844635 7.671168 7.742461 3.443908 6.623830 7.085509 4.203303 5.569921 5.812834 6.038652 6.760715 4.224485 5.768523 6.277460 9.066889 2.164845 9.986918 1.105658 5.366950 6.891516 6.425565 6.360030 4.820959 9.542042 8.984337 2.556654 2.539872 9.706786 10.181367 10.980270 1.788506 1.787507 0.000000 0.4844860 0.3217623 0.2444331 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= 215 215 215 215 215 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9416 LenP2D= 30373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.61D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 216 217 217 217 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1102.00836241971 -1102.14229464323 -0.133932223525 -1102.26979226474 -0.127497621502 -1101.33506155150 0.934730713232 -1102.44348983736 -1.108428285855 -1102.49533116195 -0.051841324586 -1102.51857645861 -0.023245296665 -1102.51923151997 -0.000655061362 -1102.51924292235 -0.000011402374 -1102.51926637632 -0.000023453974 -1102.51944683451 -0.000180458192 -1102.51944718372 -0.000000349208 -1102.51944722621 -0.000000042493 -1102.51944766742 -0.000000441202 -1102.51944769571 -0.000000028290 -1102.51944769721 -0.000000001502 -1102.51944769752 -0.000000000317 -1102.51944769755 -0.000000000031 -1102.51944769753 0.000000000020 -1102.51944770 19 1.099298908605e+03 -6.054004932892e+03 2.121984763360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.18971360e-01 -3.23106767e-01 -2.54758331e-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 9 9 9 8 8 8 8 8 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 0.011486591 -0.005671589 -0.064022381 -0.064807819 0.026106642 0.003774231 0.038313693 0.045126699 0.037176321 0.004017719 -0.001437046 0.006113975 -0.002402952 -0.009485911 0.015869859 0.020122922 0.009251930 0.074276796 0.023004853 -0.066754943 -0.005707565 0.000841042 -0.038122532 -0.061524286 -0.001059123 -0.009211316 0.006644845 0.000042028 0.001106195 0.012776468 -0.018276016 -0.008155698 -0.070634773 -0.020702864 0.053010946 0.005709270 0.008047483 0.031480589 0.044741531 0.002310744 -0.013483786 -0.005085947 0.006768943 -0.020996878 0.015913951 -0.001351785 0.007900684 -0.008911618 -0.002188485 0.011912861 0.002665950 0.009568189 -0.004711026 0.007016761 -0.005593655 -0.011091747 -0.002500294 0.002981362 0.000045796 -0.002434728 -0.002407098 0.001024266 -0.003725318 -0.001238457 0.001274839 0.001459128 -0.001925027 -0.001412542 0.005254569 -0.005232926 0.000757424 -0.002294083 0.005831229 -0.004710024 -0.002015786 0.002491378 0.000567820 -0.000797056 -0.002648793 0.000173079 -0.000563621 -0.003829051 -0.002223704 -0.006469928 -0.001055552 -0.002212093 -0.000812845 -0.001147481 0.004695827 0.000860043 0.003614528 0.000683525 -0.003829700 -0.000488310 0.001822545 0.004961926 0.001142406 0.000187574 -0.001776740 -0.004229717 0.002551593 -0.002108952 0.074276796 0.020925818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1102.56986556823 -1102.56989899222 -0.000033423984 -1102.57005717678 -0.000158184560 -1102.57004415404 0.000013022736 -1102.57005862120 -0.000014467159 -1102.57005895255 -0.000000331349 -1102.57005903862 -0.000000086071 -1102.57005905593 -0.000000017310 -1102.57005905753 -0.000000001596 -1102.57005905752 0.000000000004 -1102.57005905756 -0.000000000038 -1102.57005906 11 1.097689947166e+03 -5.964364703534e+03 2.078240043168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.318720 -24.314301 -24.313577 -18.830177 -18.827646 -18.807729 -18.786629 -18.784617 -10.162523 -10.056275 -10.055412 -10.045431 -9.979300 -9.972682 -9.971230 -9.928057 -9.906295 -9.906113 -9.892623 -1.202168 -1.126384 -1.122729 -1.035378 -1.028702 -1.008249 -0.958786 -0.954723 -0.787434 -0.720039 -0.712965 -0.697734 -0.665486 -0.623529 -0.600136 -0.581095 -0.563957 -0.536570 -0.532450 -0.526713 -0.505918 -0.504107 -0.483818 -0.450544 -0.440449 -0.433171 -0.424394 -0.422877 -0.413550 -0.408042 -0.402201 -0.398463 -0.396050 -0.391922 -0.379061 -0.377103 -0.371969 -0.369988 -0.367873 -0.358341 -0.356103 -0.354882 -0.352380 -0.344088 -0.339122 -0.335636 -0.324175 -0.318173 -0.312584 -0.309821 -0.279203 -0.276786 -0.265321 -0.245346 -0.244336 -0.121014 -0.074571 -0.063671 0.019939 0.021523 0.038297 0.047344 0.061278 0.069392 0.084484 0.089093 0.091994 0.094819 0.108459 0.109619 0.118772 0.131483 0.132395 0.142125 0.151589 0.157299 0.160869 0.164062 0.166802 0.170689 0.173252 0.182171 0.184734 0.186471 0.187767 0.199342 0.208564 0.217697 0.225355 0.233758 0.242535 0.245878 0.253621 0.259467 0.263243 0.265520 0.277984 0.285615 0.295493 0.300796 0.310880 0.312618 0.329271 0.338270 0.342403 0.354717 0.364549 0.367872 0.385475 0.407201 0.413642 0.419288 0.434192 0.446921 0.449911 0.461892 0.484365 0.503614 0.504981 0.520915 0.534855 0.547788 0.550915 0.572529 0.578307 0.650005 0.684830 0.696008 0.704323 0.729600 0.747735 0.759137 0.776405 0.781800 0.804333 0.809403 0.827107 0.841871 0.847110 0.868515 0.881845 0.885490 0.893821 0.896737 0.914015 0.924913 0.942945 0.955725 0.979805 0.993332 1.006369 1.015555 1.029623 1.034406 1.059898 1.062450 1.071805 1.078258 1.080771 1.098478 1.109213 1.111527 1.137268 1.138788 1.163084 1.190069 1.196040 1.214148 1.240470 1.264843 1.297636 1.319253 1.324098 1.408477 1.672064 1.683213 1.710386 1.757049 1.780631 1.865525 1.886781 2.154614 22.273062 22.395116 22.471567 22.475296 22.483216 22.506328 22.577508 22.601055 22.602892 22.654934 22.669133 41.487770 41.495406 41.504091 41.548956 41.558616 52.922405 52.932874 53.036487 37.166455 37.166521 37.166637 29.115429 29.115392 29.116061 29.116207 29.116123 15.964403 15.955796 15.955839 15.954589 15.954643 15.959662 15.959589 15.957559 15.956730 15.956753 15.956692 3.294419 3.868029 3.877743 2.459070 2.522314 2.694716 2.799369 2.843095 1.585907 1.543372 1.499909 1.995991 1.957606 1.635938 1.640250 2.149258 1.612102 1.691884 2.527384 2.622836 1.871585 1.787362 1.477769 1.453204 1.566965 1.502899 2.171097 2.259453 1.733060 1.807678 2.664327 2.861985 1.858176 1.447507 2.292418 2.811717 2.304357 1.574558 2.249986 2.766633 1.629250 2.314821 2.429694 1.473861 1.469424 1.464689 1.397955 1.295463 1.656449 1.786871 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0.00187 0.00679 -0.00366 -0.00634 0.00951 -0.00161 -0.00248 0.00353 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13103 0.86123 1.03036 0.91596 1.40690 1.39395 1.10833 0.49935 0.48808 0.32446 1.13104 0.86122 1.03212 0.91466 1.20475 1.30223 1.39948 0.38035 0.43157 0.49066 1.13104 0.86122 1.03228 0.91401 1.20270 1.29635 1.40853 0.37689 0.42608 0.49476 1.13241 0.85927 0.94975 0.90325 1.02704 1.16585 1.22093 0.22919 0.35788 0.44098 1.13241 0.85926 0.94916 0.90695 1.01202 1.19776 1.20364 0.20133 0.40440 0.41252 1.13258 0.85905 0.98612 0.86253 0.93469 1.34275 1.07795 0.32601 0.39895 0.20029 1.13255 0.85908 0.97989 0.85787 1.25688 1.07482 1.03974 0.40301 0.27294 0.31188 1.13255 0.85908 0.98034 0.85460 1.27628 1.05206 1.04402 0.40978 0.32420 0.24357 1.17429 0.81372 0.71945 0.64897 0.85850 0.87196 0.88389 0.06603 -0.00426 -0.03009 1.17431 0.81414 0.72603 0.65103 0.94712 0.85242 0.84810 0.21643 0.05006 0.12320 1.17464 0.81368 0.79474 0.38947 0.67839 0.90280 0.86091 0.16104 0.07477 0.03516 1.17461 0.81384 0.80031 0.25757 0.85003 0.80309 0.78788 0.07765 0.07402 0.13071 1.17461 0.81385 0.79940 0.26639 0.84528 0.76663 0.82907 0.07874 0.13385 0.08744 1.17421 0.81434 0.72047 0.71351 0.93324 0.85528 0.92995 0.22865 0.13554 0.20053 1.17493 0.81366 0.81908 0.35473 0.68791 0.83266 0.74859 0.05474 0.09131 0.08439 1.17446 0.81418 0.75306 0.61119 0.68941 0.97416 0.90544 0.04133 0.16622 0.12518 1.17446 0.81418 0.75279 0.61156 0.69868 0.94978 0.92208 0.04518 0.13800 0.14946 1.17422 0.81440 0.72751 0.67817 0.89682 0.91686 0.90777 0.16816 0.19773 0.18118 1.17422 0.81440 0.72773 0.67671 0.90152 0.89113 0.92804 0.17532 0.16204 0.20982 0.51003 0.23895 0.51138 0.25024 0.50688 0.23059 0.50966 0.27079 0.51114 0.26334 0.51432 0.24859 0.51018 0.24866 0.51023 0.24954 0.51447 0.24892 0.50852 0.24411 0.50794 0.25761 0.50616 0.26856 0.50818 0.26109 0.50841 0.24506 0.50620 0.26847 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 F F F O O O O O 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 -0.159639 -0.148077 -0.143855 -0.286542 -0.279445 -0.120921 -0.188666 -0.176482 -0.002454 -0.402832 0.114412 0.230275 0.204742 -0.705727 0.338002 -0.254637 -0.256169 -0.662814 -0.660927 0.251018 0.238386 0.262523 0.219542 0.225514 0.237091 0.241151 0.240228 0.236606 0.247378 0.234446 0.225287 0.230728 0.246525 0.225335 0.00000 -5.09095346e-02 -5.34669310e-01 2.07452568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1294 -1.3590 0.5273 1.4634 -81.9280 -119.7834 -118.2566 0.5308 -1.3169 -11.2421 24.7280 -13.1274 -11.6006 0.5308 -1.3169 -11.2421 -3.3124 26.0087 -52.2318 -7.8693 12.0997 -31.8260 0.3803 8.8152 -2.9136 -1.2065 -2907.3277 -1827.2525 -780.3409 -37.0452 -5.6035 -25.3699 -31.8331 -11.3481 -28.0530 -888.9995 -690.4478 -436.2740 -11.2824 3.7026 -15.5998 0 -1102.5700591 7.886E-9 2.218E-5 18.3846634,-9.7598884,-8.624775,0.3946483,-0.9791166,-8.3582299 C01 [X(C11H15F3O5)] -0.0509095 -0.5346693 0.2074526 @ -0.000008645 -0.000009671 -0.000012037 -0.000002811 0.000003294 0.000005044 -0.000015837 0.000010349 -0.000003060 0.000024500 0.000048164 0.000003865 0.000055134 -0.000034382 -0.000023805 -0.000000408 -0.000003061 0.000012254 -0.000016530 0.000055065 0.000042294 0.000009159 0.000001818 -0.000005587 0.000081151 -0.000040888 0.000033250 -0.000012827 0.000029933 -0.000033255 -0.000031280 0.000026196 -0.000030963 -0.000024679 -0.000073631 -0.000044917 -0.000095600 0.000029432 0.000011840 0.000012142 -0.000003664 0.000009872 0.000020781 -0.000001191 0.000030062 -0.000012975 -0.000002387 0.000010470 -0.000016667 -0.000015475 0.000000788 0.000007846 0.000001954 -0.000007933 0.000007252 -0.000000461 0.000008904 0.000004619 -0.000010819 0.000005351 -0.000000032 -0.000004242 0.000005427 0.000001670 -0.000003560 -0.000004184 0.000006193 -0.000001911 -0.000003744 0.000006651 -0.000003688 -0.000006393 -0.000010718 0.000000523 -0.000000403 0.000002805 0.000006046 -0.000009913 -0.000003820 -0.000002954 0.000001540 0.000000354 -0.000004249 0.000009776 -0.000000053 0.000011614 -0.000001497 0.000002096 0.000004781 0.000001145 0.000009076 0.000007511 0.000003442 -0.000002884 -0.000007099 -0.000002621 0.000001029 -0.000005355 0.000002002 0.000003311 -0.000007990 -0.000007012 269.1099095999998 AuxInfo=1/0/N:14,18,19,10,16,17,11,12,13,9,15,1,2,3,6,7,8,4,5/E:(2,3)(5,6)(8,9)(12,13,14)(16,17)(18,19)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:34FFFOOO1O1O1CCC3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s4s7s9;s5s8s9;s10;s1s2s3s11;s4;s5;s16;s17;s10;s10;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000278875 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H15F3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.1099095999998 0 1 AuxInfo=1/0/N:14,18,19,10,16,17,11,12,13,9,15,1,2,3,6,7,8,4,5/E:(2,3)(5,6)(8,9)(12,13,14)(16,17)(18,19)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:34FFFOOO1O1O1CCC3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s4s7s9;s5s8s9;s10;s1s2s3s11;s4;s5;s16;s17;s10;s10;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28988.inp" -scrdir="/scratch/" chk=000278875-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 000278875 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 19 19 19 16 16 16 16 16 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1 1 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 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| 0.000191 0.000037 0.033435 0.012127 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.424221e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1685.8646722267 220 516 220 74 74 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 34 34 34 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 0 269.1099095999998 AuxInfo=1/0/N:14,18,19,10,16,17,11,12,13,9,15,1,2,3,6,7,8,4,5/E:(2,3)(5,6)(8,9)(12,13,14)(16,17)(18,19)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:34FFFOOO1O1O1CCC3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s4s7s9;s5s8s9;s10;s1s2s3s11;s4;s5;s16;s17;s10;s10;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270404 0.000000 2.272429 2.256936 0.000000 2.961652 4.294427 2.949401 0.000000 3.056449 3.016072 4.404194 4.440465 0.000000 3.618242 2.924526 2.908526 3.260294 3.384421 0.000000 3.937083 5.619545 4.964356 2.334643 4.419401 4.640937 0.000000 3.352232 4.636084 5.253453 4.126816 2.337928 4.755275 3.008711 0.000000 2.862322 3.628060 3.670010 2.380075 2.364175 2.473735 2.497962 2.511448 0.000000 4.415306 4.772650 4.903102 3.408783 3.105434 2.794559 3.142050 3.368384 1.578329 0.000000 2.495091 2.455065 2.462181 2.509742 2.614063 1.244228 3.730078 3.679058 1.549202 2.537943 0.000000 3.057873 4.507529 3.823104 1.392627 3.695159 3.454445 1.242490 2.956203 1.543636 2.541580 2.528232 0.000000 2.795866 3.661196 4.371023 3.558261 1.394443 3.554623 3.083467 1.241354 1.546682 2.540038 2.532934 2.548613 0.000000 5.380153 6.040909 6.243546 4.349281 3.801571 4.330320 3.171554 3.312780 2.628710 1.540285 3.945089 3.168346 3.005995 0.000000 1.418355 1.409562 1.404251 2.896985 3.009594 2.410167 4.384119 4.038926 2.676788 4.005653 1.569003 3.240778 3.090171 5.275609 0.000000 3.994755 5.547361 3.840780 1.501432 5.857236 4.643600 2.817044 5.193622 3.799935 4.695178 3.988108 2.479393 4.863803 5.409581 4.143017 0.000000 3.908584 3.793039 5.522381 5.780427 1.500642 4.797235 5.519568 2.813050 3.785683 4.447579 4.058898 4.976403 2.474386 4.835688 4.130236 7.123689 0.000000 5.359361 6.673220 4.950729 2.490906 6.790667 5.155681 3.375093 6.135627 4.509085 4.940968 4.782936 3.241785 5.773706 5.531940 5.288090 1.529521 8.147992 0.000000 5.302846 5.158988 6.849112 6.756068 2.491246 5.623978 6.131092 3.384494 4.520427 4.708456 5.046625 5.760745 3.249329 4.723677 5.447616 8.108074 1.529611 8.966162 0.000000 4.715119 4.560900 5.083712 4.191922 2.861716 2.584575 4.180697 3.804561 2.171418 1.104615 2.634553 3.468189 2.819094 2.188942 4.102589 5.575973 4.130610 5.866283 4.275026 0.000000 4.864508 5.182124 4.904802 3.221237 4.050116 2.722846 3.335074 4.308189 2.178518 1.105610 2.771946 2.695501 3.481115 2.189310 4.291467 4.361172 5.462265 4.319549 5.785894 1.769201 0.000000 5.445282 6.478701 6.392948 4.087960 4.391442 4.865792 2.460810 3.338702 2.879629 2.203463 4.328522 2.848762 3.309292 1.102489 5.533881 4.901536 5.412872 4.957399 5.418938 3.115406 2.593455 0.000000 6.388921 6.855930 7.054102 5.167703 4.658952 4.847083 4.092449 4.378487 3.565344 2.170606 4.707048 4.105415 4.036729 1.104810 6.145688 6.168551 5.651404 6.062443 5.342306 2.537815 2.481157 1.791093 0.000000 5.418406 6.056270 6.593963 4.960089 3.411338 4.796150 3.630330 2.824041 2.949933 2.204748 4.287639 3.679164 2.730979 1.104342 5.460475 6.081290 4.156990 6.395358 3.831167 2.532911 3.115999 1.779400 1.784455 0.000000 3.981311 5.398151 3.413776 2.053119 6.260530 4.824454 3.801663 5.840574 4.406296 5.432680 4.236693 3.288008 5.428809 6.314529 4.059110 1.100872 7.497279 2.199817 8.618366 6.197056 5.090582 5.900184 7.085960 6.950509 0.000000 4.089579 5.968299 4.461976 2.120454 5.991354 5.378868 2.521201 4.921650 4.075842 5.059216 4.539053 2.603982 4.859336 5.526989 4.584577 1.103810 7.118820 2.195739 8.081170 6.008442 4.901149 4.872925 6.364914 6.079319 1.809566 0.000000 3.706301 4.103060 5.643650 5.790791 2.121045 5.395380 5.364132 2.506176 4.055530 4.946628 4.465928 4.967791 2.590454 5.210572 4.298822 6.999613 1.103894 8.135771 2.194211 4.847077 5.955873 5.588868 6.132825 4.508611 7.361138 6.839224 0.000000 4.084536 3.415182 5.440911 6.239262 2.053115 4.865360 6.326752 3.794626 4.382552 5.087230 4.272794 5.633543 3.281769 5.688973 4.119749 7.610578 1.100955 8.681945 2.200182 4.625564 6.018699 6.327649 6.455319 5.095089 7.849915 7.697230 1.809014 0.000000 5.684327 7.048067 5.585123 2.803947 6.685414 5.339885 2.904707 5.826007 4.349955 4.534274 4.941900 3.070085 5.567996 4.856345 5.673998 2.183631 8.019844 1.102847 8.673996 5.542122 3.929272 4.168743 5.312753 5.753956 3.113743 2.521889 8.021782 8.663801 0.000000 5.587759 6.543730 4.773151 2.722843 6.884350 4.730031 4.033869 6.584808 4.612770 4.886821 4.620993 3.629206 6.029890 5.678789 5.230954 2.182156 8.317554 1.103329 9.130688 5.684658 4.096416 5.280941 6.096362 6.613528 2.550986 3.110384 8.437309 8.761060 1.797771 0.000000 6.154234 7.563576 5.700675 3.443648 7.809096 6.196220 4.200185 7.029341 5.563256 6.030336 5.815788 4.221599 6.759931 6.540763 6.175722 2.164535 9.129538 1.105583 9.979367 6.968991 5.406343 5.882347 7.052104 7.392567 2.539023 2.559602 9.045986 9.663402 1.787383 1.788763 0.000000 5.741204 5.255658 6.981487 6.961626 2.725656 5.359036 6.497854 4.051303 4.634704 4.537979 5.020549 6.023016 3.645985 4.651268 5.616187 8.382970 2.183065 9.121733 1.103482 3.880605 5.552651 5.515292 5.090213 3.852407 8.893372 8.485230 3.110085 2.552083 8.821148 9.163744 10.178707 0.000000 5.491333 5.731719 7.157154 6.600162 2.803149 5.877717 5.612595 2.919893 4.372006 4.438344 5.218015 5.449555 3.079607 4.121834 5.765603 7.869324 2.183351 8.647533 1.102930 4.197247 5.540821 4.715423 4.744719 3.110902 8.496092 7.750719 2.520646 3.113811 8.240674 8.899101 9.637086 1.797977 0.000000 6.043791 5.844635 7.671168 7.742462 3.443909 6.623831 7.085509 4.203304 5.569921 5.812834 6.038651 6.760715 4.224486 5.768523 6.277460 9.066889 2.164845 9.986918 1.105659 5.366951 6.891516 6.425565 6.360030 4.820959 9.542042 8.984338 2.556655 2.539872 9.706786 10.181367 10.980271 1.788506 1.787508 0.000000 C11H15F3O5 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 0 269.1099095999998 AuxInfo=1/0/N:14,18,19,10,16,17,11,12,13,9,15,1,2,3,6,7,8,4,5/E:(2,3)(5,6)(8,9)(12,13,14)(16,17)(18,19)/CRV:7.3,8.3,9.3,15.1,16.1,17.1/rA:34FFFOOO1O1O1CCC3C3C3CCCCCCHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s6s9;s4s7s9;s5s8s9;s10;s1s2s3s11;s4;s5;s16;s17;s10;s10;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4844860 0.3217623 0.2444332 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= 10440 NPrTT= 53745 LenC2= 9416 LenP2D= 30373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.61D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 217 217 218 218 218 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1102.02960169162 -1102.13000530307 -0.100403611450 -1102.25995975488 -0.129954451811 -1101.01383668645 1.246123068428 -1102.46151813329 -1.447681446839 -1102.47440688184 -0.012888748544 -1102.51076963393 -0.036362752089 -1102.55862551393 -0.047855880000 -1102.56966121208 -0.011035698155 -1102.56988945165 -0.000228239570 -1102.56990600776 -0.000016556110 -1102.57001243263 -0.000106424866 -1102.57000504723 0.000007385402 -1102.57001361050 -0.000008563276 -1102.57001363651 -0.000000026008 -1102.57001373095 -0.000000094439 -1102.57001374191 -0.000000010961 -1102.57001374271 -0.000000000804 -1102.57001374273 -0.000000000015 -1102.57001374276 -0.000000000027 -1102.57001374 20 1.097690216996e+03 -5.964365158528e+03 2.078240255563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907165. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 1.70D+02 5.36D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 1.12D+02 3.22D+00. 102 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 2.99D-01 8.21D-02. 102 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 2.53D-04 2.37D-03. 69 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 4.33D-08 2.20D-05. 10 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 4.86D-12 3.07D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.00D-09 XBig12= 1.23D-15 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 490 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.462 0.037 130.677 -0.654 6.879 120.646 228.180 -0.826 233.820 -1.134 55.821 253.048 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2622.600S 2018-03-21T15:03:59.000+01:00 -24.31872 -24.31430 -24.31358 -18.83018 -18.82763 -18.80773 -18.78662 -18.78461 -10.16252 -10.05627 -10.05540 -10.04543 -9.97929 -9.97268 -9.97123 -9.92805 -9.90629 -9.90611 -9.89262 -1.20217 -1.12638 -1.12273 -1.03537 -1.02870 -1.00825 -0.95878 -0.95472 -0.78743 -0.72004 -0.71296 -0.69773 -0.66549 -0.62353 -0.60014 -0.58109 -0.56396 -0.53657 -0.53245 -0.52671 -0.50592 -0.50410 -0.48381 -0.45054 -0.44045 -0.43317 -0.42439 -0.42287 -0.41355 -0.40804 -0.40220 -0.39846 -0.39605 -0.39192 -0.37906 -0.37710 -0.37197 -0.36999 -0.36787 -0.35834 -0.35610 -0.35488 -0.35238 -0.34409 -0.33912 -0.33564 -0.32417 -0.31817 -0.31258 -0.30982 -0.27920 -0.27678 -0.26532 -0.24534 -0.24433 -0.12101 -0.07456 -0.06367 0.01994 0.02153 0.03830 0.04735 0.06128 0.06941 0.08448 0.08911 0.09199 0.09483 0.10846 0.10962 0.11878 0.13149 0.13241 0.14213 0.15159 0.15730 0.16087 0.16406 0.16681 0.17069 0.17325 0.18217 0.18474 0.18647 0.18777 0.19935 0.20857 0.21771 0.22536 0.23376 0.24254 0.24588 0.25364 0.25947 0.26324 0.26553 0.27799 0.28561 0.29551 0.30081 0.31089 0.31262 0.32928 0.33828 0.34241 0.35473 0.36456 0.36788 0.38548 0.40722 0.41366 0.41931 0.43420 0.44692 0.44992 0.46190 0.48437 0.50363 0.50503 0.52092 0.53487 0.54779 0.55093 0.57255 0.57833 0.65002 0.68484 0.69602 0.70433 0.72962 0.74773 0.75914 0.77641 0.78181 0.80434 0.80941 0.82710 0.84187 0.84712 0.86852 0.88184 0.88549 0.89382 0.89676 0.91403 0.92491 0.94295 0.95573 0.97981 0.99334 1.00636 1.01555 1.02963 1.03440 1.05990 1.06245 1.07180 1.07826 1.08077 1.09847 1.10922 1.11153 1.13727 1.13879 1.16309 1.19007 1.19604 1.21415 1.24047 1.26484 1.29762 1.31927 1.32410 1.40848 1.67207 1.68321 1.71040 1.75707 1.78064 1.86555 1.88681 2.15465 22.27306 22.39512 22.47157 22.47530 22.48323 22.50633 22.57751 22.60106 22.60289 22.65494 22.66914 41.48777 41.49541 41.50410 41.54896 41.55862 52.92240 52.93287 53.03649 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 F F F O O O O O 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 -0.159664 -0.148091 -0.143861 -0.286523 -0.279509 -0.120940 -0.188678 -0.176555 -0.002304 -0.402916 0.114435 0.230267 0.204860 -0.705742 0.338039 -0.254629 -0.256177 -0.662807 -0.660919 0.251019 0.238388 0.262514 0.219547 0.225508 0.237099 0.241144 0.240210 0.236601 0.247379 0.234442 0.225282 0.230735 0.246511 0.225337 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 18 19 F F F O O O O O C C C C C C C C C C C -0.159664 -0.148091 -0.143861 -0.286523 -0.279509 -0.120940 -0.188678 -0.176555 -0.002304 0.086491 0.114435 0.230267 0.204860 0.001827 0.338039 0.223613 0.220633 0.044295 0.041665 0.00000 -7.47110125e-02 -5.31061902e-01 2.09425088e-01 1.62462384e+02 3.65992832e-02 1.30676838e+02 -6.54188559e-01 6.87852665e+00 1.20645872e+02 -7.0950 -6.9218 -0.0001 0.0007 0.0007 7.9018 20.8240 33.8244 45.8223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4291 33.8060 45.8154 55.6586 57.7968 66.6641 79.8761 84.9977 105.5315 109.9943 111.7479 147.3942 165.9645 192.6638 201.9501 214.3701 223.3384 225.6568 255.1712 269.6575 293.6918 300.5717 318.5009 344.5889 356.2821 411.1858 426.6385 436.0916 443.1105 449.2545 538.2109 614.0730 636.2994 676.2200 702.7745 723.1192 728.1096 753.9283 797.2010 808.0947 815.2436 824.8620 830.7387 939.9086 946.9316 1003.3063 1010.0646 1019.4666 1026.5569 1033.2627 1066.0157 1079.8524 1096.5956 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