Gaussian 09 GINC-KIMIK2078 CBGUSER 000287024 EM64L-G09RevD.01 15-Apr-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 297.10532239999986 0 1 AuxInfo=1/0/N:17,16,14,12,11,13,10,18,15,19,20,1,2,3,4,5,6,7,8,9/E:(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,8.3,20.1/rA:29FFFFFFFOO1CCCCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;s10;;s10s12;s11s12;s1s2s10;s11;s12s16;s8s9s13;s3s4s15;s5s6s7s19;s10;s11;s12;s13;s14;s14;s16;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17110.inp" -scrdir="/scratch/" chk=000287024.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287024 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 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 16 16 17 19 15 15 19 19 20 20 20 18 29 18 11 13 15 21 14 16 22 13 14 17 23 18 24 25 26 19 17 27 28 20 1.3585 1.3538 1.352 1.3527 1.3376 1.3378 1.3402 1.3788 0.9963 1.2069 1.5714 1.5682 1.5328 1.1233 1.5666 1.5303 1.0932 1.5758 1.5612 1.5306 1.0941 1.5071 1.118 1.097 1.0981 1.5733 1.3457 1.0724 1.0716 1.5642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 11 11 11 13 13 15 10 10 10 14 14 16 13 13 13 14 14 17 10 10 10 12 12 18 11 11 11 12 12 25 1 1 1 2 2 10 11 11 17 12 12 16 8 8 9 3 3 3 4 4 15 5 5 5 6 6 7 8 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 29 13 15 21 15 21 21 14 16 22 16 22 22 14 17 23 17 23 23 12 18 24 18 24 24 12 25 26 25 26 26 2 10 19 10 19 19 17 27 27 16 28 28 9 13 13 4 15 20 15 20 20 6 7 19 7 19 19 112.4999 102.6533 115.9756 107.8851 113.1661 108.6533 108.1737 99.5165 108.073 114.9419 99.9043 115.9703 116.2239 100.879 105.1944 114.6201 100.1754 117.358 116.3837 103.1146 114.4677 112.5784 110.0572 109.536 107.0225 93.2058 113.4095 114.4147 113.6514 114.289 107.5918 101.1676 109.7274 107.4808 113.0779 107.4607 116.6769 107.728 122.3692 129.9018 107.5291 122.3378 130.1298 119.3414 112.3759 128.2732 101.9155 110.3445 108.7233 109.9975 108.1743 116.6479 104.7115 104.6109 114.2545 104.3805 113.8804 113.9138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 13 13 13 15 15 15 21 21 21 11 11 11 15 15 15 21 21 21 11 11 11 13 13 13 21 21 21 10 10 10 16 16 16 22 22 22 10 10 14 14 22 22 14 14 14 17 17 17 23 23 23 13 13 13 17 17 17 23 23 23 13 13 14 14 23 23 10 10 12 12 24 24 1 1 1 2 2 2 10 10 10 11 11 27 27 3 3 3 4 4 4 15 15 15 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 20 9 13 14 16 22 14 16 22 14 16 22 12 18 24 12 18 24 12 18 24 1 2 19 1 2 19 1 2 19 12 25 26 12 25 26 12 25 26 17 27 17 27 17 27 10 18 24 10 18 24 10 18 24 11 25 26 11 25 26 11 25 26 16 28 16 28 16 28 8 9 8 9 8 9 3 4 20 3 4 20 3 4 20 12 28 12 28 5 6 7 5 6 7 5 6 7 1.6533 -179.3765 40.321 -63.4569 164.9076 164.23 60.452 -71.1834 -74.3177 -178.0957 50.2689 -4.1903 -123.7217 113.7616 -129.9455 110.5231 -11.9936 109.8884 -9.6431 -132.1597 -176.8201 -64.7066 60.6798 -58.5577 53.5558 178.9421 61.8816 173.9951 -60.6185 -59.8046 -177.3265 58.7417 50.5963 -66.9256 169.1426 176.3285 58.8067 -65.1252 69.5665 -110.1041 -33.938 146.3914 -159.497 20.8323 -33.5683 88.9649 -153.633 70.2361 -167.2306 -49.8285 -160.6411 -38.1079 79.2942 57.2168 174.5357 -61.4338 -50.5805 66.7383 -169.2311 -177.537 -60.2181 63.8124 -70.5703 108.8343 33.756 -146.8394 161.3609 -19.2344 20.7782 -160.3652 -94.7857 84.0708 146.2621 -34.8814 166.8658 55.195 -68.446 58.6906 -52.9803 -176.6212 -69.473 178.8562 55.2152 0.2105 -179.1316 179.8479 0.5058 171.3016 -68.4273 51.1395 -78.7776 41.4935 161.0603 45.7949 166.066 -74.3672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 50533 LenC2= 8641 LenP2D= 28752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.57D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00205 0.00385 0.00657 0.00808 0.01029 0.01579 0.01613 0.01972 0.02036 0.02582 0.03207 0.03821 0.04155 0.04182 0.04294 0.04484 0.04498 0.04762 0.04882 0.05051 0.05124 0.05346 0.05627 0.06046 0.06740 0.06751 0.07458 0.07623 0.08554 0.09171 0.09311 0.09562 0.11335 0.11766 0.14038 0.14299 0.14594 0.15160 0.15746 0.16025 0.16877 0.19726 0.20354 0.21481 0.22273 0.22699 0.23263 0.24145 0.25023 0.25073 0.25242 0.25395 0.25520 0.26105 0.26859 0.27169 0.28647 0.29118 0.31089 0.31254 0.31834 0.32858 0.33944 0.34043 0.34371 0.34525 0.36372 0.36985 0.37710 0.42630 0.48408 0.48659 0.50063 0.50670 0.52937 0.54875 0.55868 0.57042 0.57636 0.99422 RFO step: Lambda=-1.02862189D-07. 1 2 0.00073546 0.00000084 0.00000066 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.72676 2.70174 2.69017 2.66988 2.64037 2.63969 2.66692 2.65891 1.88091 2.36076 3.00676 2.96958 2.87517 2.08542 2.95175 2.89829 2.07497 3.03915 2.94345 2.89100 2.07749 2.86541 2.08179 2.08174 2.08564 2.96752 2.57794 2.06306 2.06445 2.96435 1.90438 1.80388 2.05220 1.88215 1.95717 1.89813 1.86544 1.71180 1.89468 1.98434 1.75567 2.04356 2.03502 1.75792 1.83501 1.97330 1.75808 2.06526 2.03686 1.77964 2.02026 1.96630 1.93902 1.90283 1.85462 1.63781 1.95295 1.98475 1.95993 1.98811 1.92585 1.83732 1.90301 1.84673 1.96225 1.83154 2.06659 1.87425 2.17519 2.22926 1.87349 2.17539 2.22811 2.12235 1.97877 2.18105 1.87343 1.90091 1.86269 1.90485 1.86494 2.04960 1.89144 1.88293 1.95434 1.87955 1.92229 1.93106 0.01692 3.11234 0.73467 -1.08210 2.90535 2.90105 1.08428 -1.21146 -1.27348 -3.09025 0.89720 -0.10623 -2.21311 1.93084 -2.33353 1.84278 -0.29645 1.89045 -0.21643 -2.35566 3.13067 -1.12186 1.01974 -1.06520 0.96546 3.10706 1.01334 3.04399 -1.09759 -1.06675 -3.08957 0.99695 0.86542 -1.15740 2.92912 3.08882 1.06600 -1.13067 1.21548 -1.83105 -0.57057 2.66609 -2.79959 0.43707 -0.56232 1.60022 -2.64482 1.25861 -2.86203 -0.82388 -2.78358 -0.62104 1.41711 1.01065 3.02759 -1.05027 -0.87155 1.14539 -2.93247 -3.11335 -1.09641 1.10891 -1.23554 1.79437 0.58528 -2.66800 2.84537 -0.40791 0.44153 -2.74804 -1.57692 1.51669 2.63881 -0.55077 2.99819 0.95794 -1.16666 1.06034 -0.97991 -3.10451 -1.14554 3.09739 0.97280 -0.00761 -3.03312 3.03506 0.00956 3.10676 -1.07046 1.00556 -1.17639 0.92958 3.00561 0.96870 3.07467 -1.13249 -0.00004 -0.00003 -0.00007 0.00000 0.00006 -0.00001 -0.00004 -0.00004 -0.00002 -0.00005 -0.00002 0.00003 -0.00004 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00003 0.00004 -0.00005 0.00006 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 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0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 -0.00017 -0.00003 -0.00017 -0.00003 -0.00017 -0.00003 0.00035 0.00048 0.00035 0.00048 0.00032 0.00045 -0.00039 -0.00036 -0.00038 -0.00040 -0.00037 -0.00039 -0.00038 -0.00035 -0.00036 0.00021 0.00006 0.00008 -0.00006 0.00003 0.00005 -0.00001 0.00003 0.00005 -0.00001 0.00002 0.00004 -0.00002 0.00001 -0.00016 -0.00009 -0.00003 -0.00003 0.00003 -0.00001 0.00002 -0.00003 -0.00006 -0.00006 0.00013 -0.00011 -0.00001 -0.00001 0.00003 -0.00001 -0.00012 0.00004 0.00009 -0.00001 -0.00011 0.00000 -0.00002 -0.00002 -0.00006 -0.00004 -0.00005 -0.00005 -0.00019 -0.00011 0.00005 -0.00010 -0.00010 0.00009 -0.00010 0.00014 -0.00009 0.00008 0.00009 -0.00005 -0.00004 -0.00001 0.00006 -0.00014 0.00011 0.00004 -0.00012 0.00004 -0.00007 -0.00017 -0.00005 0.00030 0.00003 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00016 -0.00018 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00003 -0.00005 -0.00017 0.00023 0.00001 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-0.00046 -0.00028 -0.00040 -0.00022 -0.00027 -0.00010 0.00000 -0.00010 0.00009 0.00005 -0.00004 0.00014 0.00006 -0.00004 0.00015 0.00004 0.00006 0.00003 0.00017 0.00019 0.00016 0.00016 0.00018 0.00015 -0.00049 -0.00009 -0.00045 -0.00005 -0.00055 -0.00015 0.00264 0.00286 0.00262 0.00283 0.00241 0.00262 -0.00009 -0.00010 -0.00016 -0.00020 -0.00021 -0.00026 -0.00017 -0.00019 -0.00024 0.00052 0.00010 0.00034 -0.00007 -0.00066 -0.00067 -0.00075 -0.00065 -0.00067 -0.00074 -0.00061 -0.00063 -0.00070 2.72679 2.70156 2.69009 2.66985 2.64033 2.63975 2.66693 2.65896 1.88087 2.36071 3.00672 2.96971 2.87509 2.08541 2.95174 2.89832 2.07496 3.03902 2.94348 2.89112 2.07748 2.86532 2.08179 2.08172 2.08561 2.96748 2.57790 2.06302 2.06440 2.96422 1.90427 1.80395 2.05211 1.88206 1.95726 1.89800 1.86557 1.71175 1.89475 1.98445 1.75561 2.04351 2.03499 1.75798 1.83485 1.97343 1.75815 2.06512 2.03689 1.77956 2.02007 1.96624 1.93937 1.90287 1.85459 1.63784 1.95296 1.98475 1.95991 1.98812 1.92584 1.83734 1.90302 1.84679 1.96224 1.83170 2.06638 1.87427 2.17516 2.22925 1.87349 2.17539 2.22815 2.12229 1.97858 2.18130 1.87343 1.90091 1.86266 1.90487 1.86498 2.04956 1.89128 1.88289 1.95450 1.87942 1.92240 1.93109 0.01672 3.11236 0.73465 -1.08205 2.90529 2.90113 1.08443 -1.21141 -1.27335 -3.09005 0.89729 -0.10622 -2.21337 1.93082 -2.33351 1.84254 -0.29646 1.89034 -0.21681 -2.35580 3.13029 -1.12222 1.01943 -1.06548 0.96520 3.10685 1.01303 3.04371 -1.09783 -1.06671 -3.08951 0.99700 0.86551 -1.15729 2.92922 3.08879 1.06599 -1.13068 1.21502 -1.83133 -0.57097 2.66586 -2.79986 0.43697 -0.56233 1.60013 -2.64473 1.25866 -2.86207 -0.82374 -2.78353 -0.62107 1.41726 1.01070 3.02765 -1.05024 -0.87137 1.14558 -2.93231 -3.11319 -1.09623 1.10906 -1.23603 1.79428 0.58482 -2.66805 2.84482 -0.40805 0.44418 -2.74519 -1.57430 1.51953 2.64122 -0.54814 2.99810 0.95783 -1.16681 1.06014 -0.98012 -3.10477 -1.14572 3.09721 0.97256 -0.00709 -3.03302 3.03540 0.00948 3.10610 -1.07114 1.00482 -1.17704 0.92891 3.00487 0.96809 3.07404 -1.13319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000018 0.004431 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.533807e-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 1 2 3 4 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 16 16 17 19 15 15 19 19 20 20 20 18 29 18 11 13 15 21 14 16 22 13 14 17 23 18 24 25 26 19 17 27 28 20 1.4429 1.4297 1.4236 1.4128 1.3972 1.3969 1.4113 1.407 0.9953 1.2493 1.5911 1.5714 1.5215 1.1036 1.562 1.5337 1.098 1.6082 1.5576 1.5299 1.0994 1.5163 1.1016 1.1016 1.1037 1.5703 1.3642 1.0917 1.0925 1.5687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = -0.0001 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 18 11 11 11 13 13 15 10 10 10 14 14 16 13 13 13 14 14 17 10 10 10 12 12 18 11 11 11 12 12 25 1 1 1 2 2 10 11 11 17 12 12 16 8 8 9 3 3 3 4 4 15 5 5 5 6 6 7 8 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 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 29 13 15 21 15 21 21 14 16 22 16 22 22 14 17 23 17 23 23 12 18 24 18 24 24 12 25 26 25 26 26 2 10 19 10 19 19 17 27 27 16 28 28 9 13 13 4 15 20 15 20 20 6 7 19 7 19 19 109.113 103.3547 117.5825 107.8392 112.1377 108.755 106.8817 98.0788 108.5572 113.6945 100.5927 117.0873 116.5982 100.7217 105.1381 113.062 100.7306 118.3305 116.7033 101.966 115.7523 112.6606 111.0978 109.0242 106.262 93.8398 111.8961 113.7176 112.2958 113.9106 110.343 105.271 109.0343 105.81 112.4289 104.9393 118.4067 107.3866 124.6289 127.7272 107.3433 124.6407 127.6611 121.6016 113.3752 124.9649 107.3396 108.9139 106.7241 109.1397 106.8532 117.4335 108.3715 107.884 111.9752 107.6902 110.1394 110.6415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 13 13 13 15 15 15 21 21 21 11 11 11 15 15 15 21 21 21 11 11 11 13 13 13 21 21 21 10 10 10 16 16 16 22 22 22 10 10 14 14 22 22 14 14 14 17 17 17 23 23 23 13 13 13 17 17 17 23 23 23 13 13 14 14 23 23 10 10 12 12 24 24 1 1 1 2 2 2 10 10 10 11 11 27 27 3 3 3 4 4 4 15 15 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 9 13 14 16 22 14 16 22 14 16 22 12 18 24 12 18 24 12 18 24 1 2 19 1 2 19 1 2 19 12 25 26 12 25 26 12 25 26 17 27 17 27 17 27 10 18 24 10 18 24 10 18 24 11 25 26 11 25 26 11 25 26 16 28 16 28 16 28 8 9 8 9 8 9 3 4 20 3 4 20 3 4 20 12 28 12 28 5 6 7 5 6 7 5 6 0.9694 178.3242 42.0938 -61.9996 166.4644 166.2179 62.1245 -69.4115 -72.9651 -177.0584 51.4056 -6.0866 -126.8016 110.6292 -133.7013 105.5837 -16.9855 108.3147 -12.4003 -134.9695 179.3741 -64.278 58.4268 -61.0312 55.3167 178.0215 58.0601 174.408 -62.8872 -61.1204 -177.0191 57.1208 49.5847 -66.3139 167.826 176.9761 61.0775 -64.7827 69.6417 -104.9113 -32.6913 152.7556 -160.4047 25.0422 -32.2187 91.6859 -151.5369 72.113 -163.9824 -47.2051 -159.4875 -35.5828 81.1944 57.9062 173.4681 -60.176 -49.9361 65.6258 -168.0183 -178.3818 -62.8199 63.5361 -70.7913 102.81 33.5338 -152.8649 163.0275 -23.3712 25.298 -157.4512 -90.3506 86.9001 151.1928 -31.5565 171.7834 54.8858 -66.8444 60.7528 -56.1448 -177.875 -65.6348 177.4676 55.7374 -0.4362 -173.785 173.8964 0.5475 178.004 -61.333 57.6145 -67.402 53.261 172.2085 55.5025 176.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.10532239999986 AuxInfo=1/0/N:17,16,14,12,11,13,10,18,15,19,20,1,2,3,4,5,6,7,8,9/E:(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,8.3,20.1/rA:29FFFFFFFOO1CCCCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;s10;;s10s12;s11s12;s1s2s10;s11;s12s16;s8s9s13;s3s4s15;s5s6s7s19;s10;s11;s12;s13;s14;s14;s16;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.095422 0.000000 3.534840 2.752089 0.000000 2.718052 2.696490 2.100739 0.000000 2.834821 4.243492 3.564418 2.993068 0.000000 4.181962 4.784638 2.904254 2.679985 2.118461 0.000000 3.877250 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84.4765 20.8177 75.1804 22.5990 -5.2727 -815.5945 -695.3573 -354.0655 67.5127 48.1741 -19.6229 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 0 297.10532239999986 AuxInfo=1/0/N:17,16,14,12,11,13,10,18,15,19,20,1,2,3,4,5,6,7,8,9/E:(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,8.3,20.1/rA:29FFFFFFFOO1CCCCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;s10;;s10s12;s11s12;s1s2s10;s11;s12s16;s8s9s13;s3s4s15;s5s6s7s19;s10;s11;s12;s13;s14;s14;s16;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283160 0.000000 3.649989 2.768709 0.000000 2.732416 2.721341 2.285072 0.000000 2.817801 4.345214 3.650256 2.901097 0.000000 4.291905 4.806535 2.812688 2.733966 2.265775 0.000000 3.788041 4.397891 2.793534 3.638756 2.270462 2.267374 0.000000 3.739466 4.900610 5.763764 6.042619 4.654367 6.328773 4.481330 0.000000 4.157153 4.960603 6.786192 6.770511 6.129973 7.850541 6.304093 2.320036 0.000000 2.414319 2.453327 3.116230 3.839882 3.687236 4.582317 3.058556 2.822892 3.771601 0.000000 3.891385 3.158836 3.034950 4.594421 4.726612 4.988310 3.335445 3.818794 4.815685 1.591109 0.000000 4.441703 3.839595 5.020136 6.054283 6.121924 6.948992 5.229635 3.314216 3.322017 2.470592 2.278560 0.000000 2.955392 2.957523 4.515917 4.991528 4.910104 6.087945 4.560298 2.443746 2.455801 1.571432 2.481143 1.608250 0.000000 4.757600 4.328674 4.584395 6.003636 5.699898 6.278408 4.320875 3.316906 4.259898 2.381178 1.561997 1.557607 2.438168 0.000000 1.442937 1.429701 2.437584 2.432478 3.082211 3.872989 3.147457 3.900078 4.536067 1.521475 2.662391 3.696868 2.566364 3.819289 0.000000 4.430052 2.899895 3.359238 4.902622 5.792405 5.869785 4.616988 4.888391 5.258299 2.537152 1.533708 2.333607 2.885931 2.381776 3.138162 0.000000 4.735150 3.362787 4.570259 5.779337 6.531041 6.964311 5.571530 4.663817 4.516383 2.931740 2.337452 1.529854 2.492380 2.377803 3.718161 1.364189 0.000000 3.418151 4.206802 5.694064 5.884971 5.154819 6.749271 5.100357 1.407037 1.249260 2.615176 3.680096 2.577067 1.516311 3.231592 3.570091 4.339570 3.836528 0.000000 2.404730 2.380668 1.423578 1.412840 2.460345 2.433277 2.452189 4.999018 6.006413 2.655958 3.299765 4.961347 4.028513 4.703149 1.570342 3.876791 4.825632 4.969456 0.000000 3.092135 3.843786 2.402606 2.396230 1.397222 1.396864 1.411272 4.960921 6.458455 3.276109 3.915806 5.698882 4.748516 5.118419 2.682630 4.916132 5.870586 5.353827 1.568667 0.000000 2.607585 3.367382 3.541443 4.133705 3.141451 4.311752 2.500617 2.257830 3.842059 1.103555 2.196651 3.115551 2.191432 2.675858 2.123179 3.480167 3.879255 2.617631 2.897658 2.952921 0.000000 4.336308 3.707019 2.636647 4.516108 4.517648 4.376517 2.724616 4.419766 5.742135 2.267478 1.098027 3.331379 3.474969 2.281984 3.060430 2.250762 3.314589 4.546237 3.159994 3.500878 2.532919 0.000000 5.227359 4.762901 6.116752 7.060565 7.006742 7.980736 6.191822 3.545131 3.100742 3.448328 3.339140 1.099359 2.276014 2.293461 4.666825 3.318735 2.249578 2.716185 6.003929 6.696623 3.957181 4.352375 0.000000 2.834843 2.538689 4.717965 4.879107 5.275178 6.443921 5.232415 3.295329 2.603194 2.239851 3.181904 2.226007 1.101638 3.365094 2.622983 3.136768 2.603414 2.109110 4.181476 5.154616 3.025329 4.187040 2.745113 0.000000 5.800016 5.132267 5.144803 6.815276 6.622817 6.958977 5.010815 4.300452 5.166019 3.400987 2.221885 2.222983 3.451166 1.101610 4.758620 2.676446 2.672645 4.233967 5.504571 5.914140 3.704593 2.673701 2.703791 4.283927 0.000000 4.820431 4.899356 5.033288 6.282440 5.444748 6.255045 4.115532 2.629361 4.043803 2.597152 2.246054 2.244494 2.690376 1.103671 4.108935 3.392086 3.389313 2.976261 4.945021 5.052187 2.426465 2.722971 2.732790 3.764002 1.810239 0.000000 4.851476 2.976333 3.077180 4.743310 6.094275 5.814880 4.925126 5.869280 6.222077 3.295092 2.333903 3.402516 3.828385 3.402423 3.483818 1.091726 2.208056 5.320648 3.895897 5.069555 4.241105 2.678169 4.349903 3.904605 3.557472 4.392953 0.000000 5.386086 3.814257 5.333483 6.400628 7.422971 7.846668 6.594424 5.494075 4.932450 3.886833 3.406879 2.331084 3.231999 3.399389 4.468209 2.208081 1.092460 4.488231 5.610342 6.784980 4.876495 4.347096 2.673399 3.025237 3.556587 4.390670 2.699713 0.000000 4.424531 5.777778 6.706819 6.838268 5.232468 7.062260 5.254583 0.995332 2.390820 3.802969 4.801740 4.118948 3.299802 4.181511 4.786712 5.850777 5.531178 1.971689 5.866363 5.718950 3.193154 5.380926 4.148320 4.034774 5.093988 3.405797 6.846009 6.296674 0.000000 0.5357734 0.2650815 0.2376697 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= 214 214 214 215 215 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 50533 LenC2= 8600 LenP2D= 28550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.63D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 214 214 214 214 214 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1272.14081288172 -1270.79744656074 1.343366320982 -1272.39411446824 -1.596667907500 -1272.48539316097 -0.091278692731 -1272.50265392973 -0.017260768762 -1272.51443555165 -0.011781621914 -1272.51467000098 -0.000234449336 -1272.51468432460 -0.000014323614 -1272.51468714283 -0.000002818237 -1272.51490351514 -0.000216372304 -1272.51490393789 -0.000000422753 -1272.51490391639 0.000000021497 -1272.51490427631 -0.000000359918 -1272.51490429077 -0.000000014456 -1272.51490429148 -0.000000000712 -1272.51490429153 -0.000000000046 -1272.51490429151 0.000000000013 -1272.51490429 17 1.268690668666e+03 -6.762566668621e+03 2.342002374858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.31108240e-01 -2.49204469e-01 1.09286476e+00 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 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010133753 0.063474720 -0.023563401 0.010957758 -0.055362577 -0.030278574 0.010694191 -0.050779264 0.037308435 -0.032610658 0.014920317 -0.047663805 0.016741394 0.058682613 -0.033002447 -0.062099915 -0.023857148 -0.005352244 0.040586839 -0.021304260 0.054970498 -0.017203274 0.008956459 0.025520303 0.050883377 0.023624258 -0.042086161 -0.006049680 0.005440354 0.011326633 0.005987668 -0.002674058 0.006370232 -0.000763806 -0.008006860 0.007123512 -0.002892937 0.001934711 -0.016218746 -0.001674225 0.003028365 -0.001599638 0.004897952 0.001641173 0.048790419 -0.008134623 0.001116061 0.010996996 0.012590535 0.008168992 0.005133401 -0.035112030 -0.017075402 0.020955377 0.016486488 0.025648265 0.008334676 0.006628278 -0.008378915 -0.013523210 0.001767663 -0.008663947 -0.009082569 -0.003661099 -0.000341978 0.001238368 0.002956595 0.001609829 -0.001888263 0.000249008 0.002210941 0.009013544 0.000414929 -0.005569325 -0.001504983 -0.002074178 0.005462013 -0.000416626 -0.006713606 -0.011211414 -0.006328301 0.005140908 -0.009015835 -0.011220684 0.002140199 -0.003678090 -0.003352741 0.063474720 0.022584734 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1272.55690256497 -1272.55694746922 -0.000044904248 -1272.55694720634 0.000000262880 -1272.55694790494 -0.000000698597 -1272.55694795317 -0.000000048230 -1272.55694797524 -0.000000022070 -1272.55694797578 -0.000000000543 -1272.55694797587 -0.000000000095 -1272.55694797585 0.000000000020 -1272.55694798 9 1.267091968283e+03 -6.705285371274e+03 2.314533380641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 -24.351723 -24.350481 -24.348568 -24.338081 -24.334078 -24.311412 -24.309054 -18.828898 -18.781871 -10.204321 -10.143937 -10.116757 -10.054241 -9.958777 -9.952435 -9.940549 -9.940522 -9.918150 -9.917560 -9.917426 -1.243252 -1.197989 -1.165778 -1.162947 -1.160821 -1.142621 -1.113790 -1.032929 -0.952604 -0.840617 -0.784660 -0.737617 -0.709939 -0.674225 -0.658848 -0.627272 -0.605528 -0.576105 -0.571635 -0.568610 -0.556013 -0.540441 -0.530847 -0.523860 -0.502242 -0.498087 -0.493265 -0.477558 -0.447437 -0.435824 -0.434486 -0.433336 -0.430910 -0.422918 -0.413387 -0.409016 -0.403014 -0.398669 -0.390547 -0.389279 -0.386138 -0.384867 -0.381837 -0.377373 -0.368316 -0.363275 -0.358293 -0.353390 -0.339891 -0.333939 -0.329627 -0.325261 -0.321952 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13103 0.86123 1.02946 0.91994 1.41924 1.16080 1.32428 0.48443 0.37190 0.45438 1.13102 0.86123 1.02963 0.92156 1.40790 1.25946 1.23948 0.48155 0.41541 0.40348 1.13103 0.86122 1.03076 0.92176 1.42048 1.11580 1.36851 0.48990 0.33963 0.46288 1.13104 0.86120 1.03293 0.91881 1.29035 1.40684 1.20632 0.41484 0.49189 0.37277 1.13105 0.86118 1.03602 0.90725 1.41156 1.10154 1.39196 0.49201 0.31140 0.47895 1.13105 0.86119 1.03562 0.90903 1.11266 1.39113 1.40161 0.32223 0.47444 0.48219 1.13104 0.86121 1.03300 0.91215 1.33111 1.41232 1.16262 0.44912 0.49708 0.35660 1.13236 0.85939 0.95275 0.88810 1.23421 1.06227 1.14973 0.47432 0.28880 0.39084 1.13255 0.85913 0.97889 0.85226 1.03093 1.21802 1.12320 0.29921 0.37765 0.34692 1.17429 0.81402 0.71965 0.63718 0.83912 0.92011 0.87704 0.04042 0.18921 0.06676 1.17438 0.81406 0.72594 0.63547 0.89920 0.83696 0.86705 0.16325 -0.00848 0.13323 1.17441 0.81404 0.72886 0.63434 0.91175 0.84304 0.83799 0.23533 0.05440 0.02394 1.17434 0.81395 0.72540 0.64018 0.83344 0.84399 0.94486 0.02503 0.04845 0.19389 1.17435 0.81408 0.72806 0.66025 0.82728 0.93783 0.87870 0.09009 0.31937 0.11220 1.17476 0.81360 0.78580 0.49017 0.92871 0.65172 0.77907 0.02716 0.02365 0.07623 1.17447 0.81409 0.75566 0.52768 0.89472 0.86515 0.81486 0.07255 0.15262 0.13986 1.17446 0.81407 0.75485 0.52168 0.89922 0.83592 0.84233 0.07828 0.08599 0.20025 1.17470 0.81383 0.81119 0.25073 0.77955 0.88167 0.75635 0.13377 0.13212 0.10866 1.17470 0.81371 0.78880 0.46725 0.88059 0.73014 0.76656 0.06509 0.07189 0.04177 1.17484 0.81388 0.82228 0.28904 0.74009 0.76852 0.78841 0.07643 0.08112 0.08629 0.50730 0.14677 0.51723 0.19699 0.51627 0.21071 0.50986 0.17607 0.51291 0.21934 0.51389 0.23374 0.51203 0.23195 0.51215 0.23731 0.47029 0.14067 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 F F F F F F F O O C C C C C C C C C C C H H H H H H H H H -0.156693 -0.150726 -0.141961 -0.126993 -0.122916 -0.121157 -0.146248 -0.432779 -0.218761 -0.277794 -0.241060 -0.258095 -0.243531 -0.542223 0.249124 -0.211654 -0.207052 0.157408 0.199497 0.359101 0.345937 0.285775 0.273019 0.314064 0.267753 0.252367 0.256021 0.250543 0.389035 0.00000 7.36854264e-01 -2.34429168e-01 1.21203503e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8729 -0.5959 3.0807 3.6542 -118.8017 -109.6229 -117.3814 -3.5689 4.2454 6.0260 -3.5331 5.6458 -2.1127 -3.5689 4.2454 6.0260 -15.7473 28.6431 23.2094 1.2117 -15.1096 25.0113 -3.9945 -2.9010 21.0444 23.9626 -3493.1158 -1239.6148 -820.5615 -122.6035 91.4077 36.7610 101.5704 24.3449 20.2149 -817.6018 -719.4664 -369.5677 86.0258 48.6395 -28.1219 0 -1272.556948 4.846E-9 3.589E-5 -2.6267391,4.1974877,-1.5707486,-2.6533946,3.1563501,4.480147 C01 [X(C11H9F7O2)] 0.7368543 -0.2344292 1.212035 @ 0.000005407 -0.000057789 -0.000001869 0.000009447 0.000016548 0.000025756 -0.000005482 0.000055016 -0.000017556 -0.000006687 -0.000028743 0.000014191 -0.000031689 0.000059177 0.000004743 0.000003743 0.000036070 0.000036344 -0.000037755 0.000018458 -0.000014996 0.000010536 0.000001668 -0.000040851 -0.000055259 0.000008370 0.000010092 -0.000069008 -0.000019485 -0.000036837 -0.000059641 0.000033030 -0.000020073 0.000001033 0.000028050 -0.000023203 0.000080156 0.000037049 0.000040844 0.000018148 0.000013209 0.000012891 -0.000028309 0.000000172 -0.000010672 0.000033281 -0.000017597 0.000018128 -0.000039415 -0.000032330 -0.000048768 0.000017746 -0.000024567 -0.000039033 0.000018771 -0.000009096 0.000101911 0.000091473 -0.000163116 -0.000053586 0.000023386 0.000003786 0.000001116 0.000022938 0.000000977 0.000013713 -0.000008993 0.000005571 0.000013210 -0.000009032 -0.000014545 -0.000009123 0.000005786 0.000031441 0.000000639 0.000004756 0.000006974 -0.000001863 0.000027182 0.000013449 0.000030834 -0.000016967 0.000008062 0.000027669 -0.000005554 -0.000009808 -0.000033650 297.10532239999986 AuxInfo=1/0/N:17,16,14,12,11,13,10,18,15,19,20,1,2,3,4,5,6,7,8,9/E:(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,8.3,20.1/rA:29FFFFFFFOO1CCCCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;s10;;s10s12;s11s12;s1s2s10;s11;s12s16;s8s9s13;s3s4s15;s5s6s7s19;s10;s11;s12;s13;s14;s14;s16;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000287024 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H9F7O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.10532239999986 0 1 AuxInfo=1/0/N:17,16,14,12,11,13,10,18,15,19,20,1,2,3,4,5,6,7,8,9/E:(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,8.3,20.1/rA:29FFFFFFFOO1CCCCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;s10;;s10s12;s11s12;s1s2s10;s11;s12s16;s8s9s13;s3s4s15;s5s6s7s19;s10;s11;s12;s13;s14;s14;s16;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17773.inp" -scrdir="/scratch/" chk=000287024-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287024 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 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000183 0.000068 0.038320 0.010346 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.712214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1851.1031403873 218 516 218 77 77 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 29 29 29 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 0 297.10532239999986 AuxInfo=1/0/N:17,16,14,12,11,13,10,18,15,19,20,1,2,3,4,5,6,7,8,9/E:(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,8.3,20.1/rA:29FFFFFFFOO1CCCCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;s10;;s10s12;s11s12;s1s2s10;s11;s12s16;s8s9s13;s3s4s15;s5s6s7s19;s10;s11;s12;s13;s14;s14;s16;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283160 0.000000 3.649990 2.768708 0.000000 2.732417 2.721341 2.285073 0.000000 2.817801 4.345214 3.650255 2.901097 0.000000 4.291906 4.806535 2.812688 2.733965 2.265775 0.000000 3.788041 4.397890 2.793534 3.638756 2.270461 2.267374 0.000000 3.739465 4.900609 5.763764 6.042619 4.654367 6.328773 4.481330 0.000000 4.157152 4.960603 6.786191 6.770511 6.129973 7.850540 6.304093 2.320036 0.000000 2.414319 2.453326 3.116229 3.839881 3.687236 4.582316 3.058556 2.822892 3.771601 0.000000 3.891386 3.158835 3.034949 4.594422 4.726612 4.988310 3.335446 3.818794 4.815685 1.591109 0.000000 4.441703 3.839595 5.020135 6.054283 6.121924 6.948992 5.229635 3.314216 3.322017 2.470592 2.278560 0.000000 2.955392 2.957522 4.515916 4.991529 4.910104 6.087945 4.560299 2.443746 2.455801 1.571433 2.481144 1.608250 0.000000 4.757600 4.328674 4.584395 6.003636 5.699898 6.278408 4.320875 3.316906 4.259897 2.381178 1.561998 1.557607 2.438168 0.000000 1.442938 1.429701 2.437584 2.432479 3.082211 3.872989 3.147457 3.900079 4.536066 1.521475 2.662391 3.696868 2.566365 3.819289 0.000000 4.430052 2.899895 3.359238 4.902622 5.792405 5.869785 4.616988 4.888391 5.258298 2.537152 1.533707 2.333606 2.885930 2.381776 3.138162 0.000000 4.735150 3.362787 4.570258 5.779338 6.531041 6.964310 5.571530 4.663817 4.516383 2.931740 2.337452 1.529854 2.492380 2.377803 3.718161 1.364188 0.000000 3.418151 4.206802 5.694064 5.884972 5.154820 6.749271 5.100358 1.407037 1.249259 2.615176 3.680097 2.577067 1.516311 3.231592 3.570092 4.339569 3.836528 0.000000 2.404730 2.380668 1.423578 1.412839 2.460345 2.433277 2.452189 4.999018 6.006413 2.655958 3.299765 4.961347 4.028513 4.703149 1.570342 3.876791 4.825632 4.969457 0.000000 3.092136 3.843786 2.402606 2.396229 1.397222 1.396864 1.411271 4.960921 6.458455 3.276109 3.915806 5.698882 4.748516 5.118419 2.682630 4.916132 5.870586 5.353827 1.568667 0.000000 2.607585 3.367381 3.541443 4.133705 3.141451 4.311752 2.500618 2.257830 3.842058 1.103555 2.196651 3.115551 2.191432 2.675858 2.123179 3.480166 3.879255 2.617631 2.897658 2.952922 0.000000 4.336308 3.707019 2.636647 4.516108 4.517648 4.376517 2.724617 4.419766 5.742135 2.267478 1.098027 3.331379 3.474970 2.281984 3.060430 2.250761 3.314588 4.546238 3.159995 3.500878 2.532920 0.000000 5.227359 4.762901 6.116751 7.060565 7.006742 7.980737 6.191823 3.545131 3.100741 3.448328 3.339140 1.099360 2.276014 2.293461 4.666825 3.318734 2.249578 2.716186 6.003930 6.696623 3.957181 4.352375 0.000000 2.834843 2.538689 4.717965 4.879107 5.275178 6.443921 5.232415 3.295330 2.603194 2.239851 3.181904 2.226007 1.101638 3.365093 2.622983 3.136768 2.603414 2.109110 4.181476 5.154616 3.025329 4.187040 2.745113 0.000000 5.800016 5.132268 5.144804 6.815277 6.622817 6.958977 5.010816 4.300453 5.166019 3.400988 2.221885 2.222983 3.451167 1.101611 4.758621 2.676446 2.672645 4.233968 5.504572 5.914140 3.704594 2.673701 2.703791 4.283927 0.000000 4.820431 4.899356 5.033287 6.282440 5.444748 6.255045 4.115532 2.629361 4.043803 2.597153 2.246054 2.244495 2.690377 1.103671 4.108935 3.392085 3.389313 2.976262 4.945021 5.052187 2.426466 2.722971 2.732791 3.764002 1.810239 0.000000 4.851476 2.976333 3.077180 4.743311 6.094274 5.814880 4.925126 5.869279 6.222076 3.295091 2.333902 3.402515 3.828385 3.402422 3.483818 1.091726 2.208056 5.320647 3.895897 5.069555 4.241105 2.678168 4.349903 3.904605 3.557472 4.392952 0.000000 5.386086 3.814257 5.333482 6.400628 7.422971 7.846668 6.594424 5.494075 4.932449 3.886833 3.406879 2.331084 3.231999 3.399389 4.468209 2.208082 1.092460 4.488231 5.610342 6.784980 4.876495 4.347096 2.673399 3.025237 3.556587 4.390670 2.699713 0.000000 4.424531 5.777777 6.706819 6.838268 5.232468 7.062260 5.254583 0.995332 2.390820 3.802970 4.801740 4.118948 3.299802 4.181511 4.786712 5.850776 5.531178 1.971689 5.866363 5.718950 3.193154 5.380926 4.148320 4.034774 5.093988 3.405797 6.846008 6.296674 0.000000 C11H9F7O2 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 0 297.10532239999986 AuxInfo=1/0/N:17,16,14,12,11,13,10,18,15,19,20,1,2,3,4,5,6,7,8,9/E:(12,13)(14,15)(16,17,18)/CRV:1.3,2.3,8.3,20.1/rA:29FFFFFFFOO1CCCCCCC3C3C3CCHHHHHHHHH/rB:;;;;;;;;;s10;;s10s12;s11s12;s1s2s10;s11;s12s16;s8s9s13;s3s4s15;s5s6s7s19;s10;s11;s12;s13;s14;s14;s16;s17;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5357735 0.2650816 0.2376697 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 50533 LenC2= 8600 LenP2D= 28550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.63D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 216 216 216 216 216 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1272.15703484479 -1267.96790523731 4.189129607480 -1272.03769749296 -4.069792255641 -1272.45408098814 -0.416383495181 -1272.41767188869 0.036409099446 -1272.54736581800 -0.129693929310 -1272.55615513447 -0.008789316465 -1272.55668496417 -0.000529829707 -1272.55681378274 -0.000128818570 -1272.55682947284 -0.000015690095 -1272.55687342021 -0.000043947368 -1272.55687343845 -0.000000018241 -1272.55687353981 -0.000000101363 -1272.55687402786 -0.000000488047 -1272.55687410083 -0.000000072972 -1272.55687410454 -0.000000003715 -1272.55687410465 -0.000000000109 -1272.55687410470 -0.000000000049 -1272.55687410 18 1.267092363966e+03 -6.705285923984e+03 2.314533545526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184690. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.21D-14 1.11D-09 XBig12= 1.57D+02 5.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.21D-14 1.11D-09 XBig12= 7.47D+01 2.07D+00. 87 vectors produced by pass 2 Test12= 1.21D-14 1.11D-09 XBig12= 2.54D-01 4.96D-02. 87 vectors produced by pass 3 Test12= 1.21D-14 1.11D-09 XBig12= 3.26D-04 2.23D-03. 78 vectors produced by pass 4 Test12= 1.21D-14 1.11D-09 XBig12= 7.94D-08 2.92D-05. 11 vectors produced by pass 5 Test12= 1.21D-14 1.11D-09 XBig12= 8.52D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.11D-09 XBig12= 2.36D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.40D-15 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.333 -4.870 124.531 -4.282 1.046 102.936 220.332 -15.693 213.878 -25.677 7.257 193.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2161.300S 2018-04-15T21:14:01.000+02:00 -24.35172 -24.35048 -24.34857 -24.33808 -24.33407 -24.31141 -24.30905 -18.82889 -18.78187 -10.20432 -10.14393 -10.11675 -10.05424 -9.95877 -9.95244 -9.94055 -9.94052 -9.91814 -9.91756 -9.91742 -1.24325 -1.19799 -1.16578 -1.16295 -1.16082 -1.14262 -1.11379 -1.03293 -0.95260 -0.84061 -0.78466 -0.73762 -0.70994 -0.67423 -0.65885 -0.62727 -0.60553 -0.57610 -0.57164 -0.56861 -0.55601 -0.54044 -0.53085 -0.52386 -0.50224 -0.49808 -0.49327 -0.47756 -0.44744 -0.43583 -0.43448 -0.43334 -0.43091 -0.42292 -0.41339 -0.40901 -0.40301 -0.39867 -0.39054 -0.38928 -0.38614 -0.38486 -0.38184 -0.37737 -0.36831 -0.36327 -0.35829 -0.35339 -0.33989 -0.33394 -0.32963 -0.32526 -0.32195 -0.30590 -0.29085 -0.24756 -0.23155 -0.07401 -0.06944 -0.05511 -0.04338 -0.00082 0.00806 0.01660 0.02550 0.05392 0.07095 0.08530 0.09200 0.09408 0.10353 0.10597 0.11184 0.11623 0.12185 0.12740 0.13814 0.14919 0.15741 0.16561 0.17623 0.17996 0.18791 0.20380 0.21162 0.22230 0.22913 0.23444 0.24819 0.26223 0.27001 0.27623 0.28796 0.29785 0.30171 0.31475 0.32633 0.33213 0.33390 0.35675 0.36264 0.37031 0.38387 0.39158 0.39657 0.40677 0.41026 0.42131 0.43506 0.44718 0.46694 0.47327 0.48171 0.48602 0.50648 0.52838 0.53382 0.55376 0.57713 0.58676 0.60792 0.63327 0.64388 0.67330 0.68759 0.71228 0.71613 0.73693 0.74419 0.75552 0.76585 0.77806 0.80092 0.81851 0.82455 0.83948 0.84456 0.87945 0.88718 0.89793 0.91668 0.92629 0.94653 0.96046 0.98052 0.99315 1.00999 1.02042 1.04242 1.04788 1.06338 1.07064 1.08632 1.11015 1.11623 1.12280 1.13917 1.15877 1.16444 1.18892 1.20092 1.22996 1.23613 1.27225 1.29214 1.34644 1.36058 1.45693 1.49596 1.59426 1.69372 1.79626 1.84699 1.90548 1.96047 2.02876 2.08524 2.10463 22.19542 22.33465 22.37595 22.44279 22.47941 22.56564 22.59369 22.62530 22.64846 22.65150 22.69160 41.43991 41.52703 52.87558 52.89578 52.93972 52.97300 52.98133 53.00106 53.01149 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 F F F F F F F O O C C C C C C C C C C C H H H H H H H H H -0.156695 -0.150731 -0.141987 -0.126988 -0.122924 -0.121160 -0.146269 -0.432783 -0.218776 -0.277820 -0.240843 -0.258090 -0.243436 -0.542331 0.249099 -0.211897 -0.207093 0.157448 0.199582 0.359139 0.345963 0.285713 0.273024 0.314030 0.267760 0.252375 0.256100 0.250563 0.389029 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 20 F F F F F F F O O C C C C C C C C C C C -0.156695 -0.150731 -0.141987 -0.126988 -0.122924 -0.121160 -0.146269 -0.043754 -0.218776 0.068143 0.044870 0.014934 0.070594 -0.022196 0.249099 0.044203 0.043470 0.157448 0.199582 0.359139 0.00000 -6.95407602e-01 -2.78718334e-01 -1.22698486e+00 1.28332652e+02 -4.86978933e+00 1.24531474e+02 -4.28177778e+00 1.04559978e+00 1.02935747e+02 -13.1067 -0.0004 0.0003 0.0005 2.4001 11.0048 24.9364 34.0371 41.8403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8574 33.8261 41.8015 64.1335 81.2527 100.8740 122.6446 153.2118 161.4820 201.9721 226.5511 249.5529 257.9381 273.1960 290.0796 300.5584 319.8449 332.4460 358.0842 402.0799 413.1455 457.8404 477.2156 495.4142 516.6539 554.0513 568.8022 586.7652 600.9741 648.7070 654.0098 694.3019 728.7047 764.2024 775.8958 796.6206 848.0400 876.7504 887.4856 894.4938 917.0962 931.1960 944.4453 954.3907 967.1378 992.0487 998.3095 1007.9630 1025.1451 1044.3482 1062.5083 1073.0943 1079.9374 1095.3080 1109.9009 1137.8321 1154.7326 1191.9912 1202.4601 1205.9013 1212.8360 1234.6708 1265.2017 1269.0573 1278.6144 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