Gaussian 09 GINC-KIMIK2028 CBGUSER 000191507 EM64L-G09RevD.01 20-Oct-2017 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 316.08637059999984 0 1 AuxInfo=1/0/N:20,19,13,16,18,17,14,12,15,21,2,3,4,10,11,6,7,8,9,5,1/E:(11,12,13)(17,18)/CRV:2.3,6.3,7.3,8.3,9.3,15.2,19.1,21.4/rA:35P4FFFOOOOO1NN2C3CC3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s10s12;s12;s6s12;s5s14;s11s15;s10;s11s14;s17;s2s3s4s18;s13;s13;s10;s16;s16;s18;s18;s19;s20;s20;s20;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32716.inp" -scrdir="/scratch/" chk=000191507.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 000191507 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 31 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 6 6 7 8 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 20 20 20 5 7 8 9 21 21 21 16 15 33 34 35 13 18 24 17 19 13 14 15 22 23 16 19 17 25 26 20 21 27 28 29 30 31 32 1.6181 1.6623 1.6515 1.4649 1.3477 1.3439 1.3397 1.4619 1.3782 0.9901 0.9918 0.992 1.4947 1.4886 1.0272 1.3597 1.3523 1.5082 1.4032 1.4126 1.1211 1.1168 1.5005 1.4131 1.4174 1.1096 1.1126 1.4922 1.5338 1.1277 1.1151 1.0986 1.0983 1.1065 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 1 15 1 1 13 13 18 17 13 13 14 10 10 10 12 12 22 12 12 16 6 6 12 5 5 5 14 14 25 11 11 15 10 10 10 21 21 27 11 11 14 17 17 17 30 30 31 2 2 2 3 3 4 1 1 1 1 1 1 5 6 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 8 9 8 9 9 16 33 34 35 18 24 24 19 14 15 15 12 22 23 22 23 23 16 19 19 12 17 17 14 25 26 25 26 26 15 20 20 21 27 28 27 28 28 14 29 29 30 31 32 31 32 32 3 4 18 4 18 18 103.3041 105.531 116.5257 97.2755 116.0294 115.7223 118.0899 111.5008 116.2595 116.8423 111.377 109.6753 110.7701 118.7403 123.7541 118.9258 117.2617 109.0797 111.083 112.541 108.3351 110.2891 105.3992 123.0413 118.7602 118.1926 115.569 123.3403 121.0889 109.8856 111.1416 100.8077 114.3309 111.647 108.203 120.5464 117.4833 121.9702 109.4144 108.2137 114.3038 108.8252 109.5469 106.373 123.5685 115.9107 120.519 111.9268 110.9486 111.8251 106.3139 109.2456 106.2807 103.3503 103.5159 112.5996 104.028 115.2938 116.5153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 5 8 9 5 7 9 1 1 1 33 33 18 18 18 24 24 24 13 13 13 24 24 24 19 19 17 17 14 14 14 15 15 15 13 13 15 15 13 13 14 14 12 12 12 19 19 19 12 12 16 16 6 6 12 12 11 11 11 15 15 15 10 10 10 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 5 5 5 7 7 7 8 8 8 16 16 16 15 15 13 13 13 13 13 13 18 18 18 18 18 18 17 17 19 19 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 34 34 34 35 35 35 14 25 26 12 17 12 22 23 12 22 23 21 27 28 21 27 28 15 20 14 29 10 22 23 10 22 23 16 19 16 19 6 17 6 17 5 25 26 5 25 26 11 29 11 29 11 20 11 20 30 31 32 30 31 32 2 3 4 2 3 4 2 3 4 41.9064 -59.6762 170.37 120.7618 -131.3256 -8.0085 -123.159 130.8039 7.2613 87.9155 -39.6467 -154.1532 -179.8601 0.6197 153.5253 34.179 -83.7351 -83.4914 157.1623 39.2482 -169.4012 -50.9669 67.3411 68.2445 -173.3212 -55.0132 0.9486 -179.1769 -0.0833 -179.5965 -61.8998 59.1386 174.0215 120.9587 -118.0029 -3.12 5.8371 -175.0659 -176.9774 2.1197 -3.5305 176.0014 179.143 -1.3251 -111.1381 14.6283 137.879 69.76 -164.4736 -41.2228 -1.5066 177.9851 177.6346 -2.8737 179.2613 -0.6075 -0.2333 179.8979 -119.0452 -0.468 118.0008 60.8274 179.4046 -62.1266 176.4445 -65.3045 57.0654 58.3916 176.6426 -60.9875 -57.5257 60.7253 -176.9048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 10864 LenP2D= 34239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.89D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00260 0.00345 0.00530 0.00618 0.00859 0.00971 0.01088 0.01472 0.01520 0.01645 0.01899 0.01917 0.01950 0.02075 0.02145 0.02255 0.02495 0.02852 0.04307 0.04968 0.05633 0.06446 0.06752 0.07028 0.07462 0.07545 0.07603 0.08310 0.08882 0.09187 0.09942 0.10651 0.11981 0.12214 0.12466 0.12806 0.13618 0.13800 0.13906 0.15380 0.15584 0.15989 0.16001 0.16008 0.16024 0.16112 0.20057 0.21968 0.22376 0.22931 0.23309 0.23622 0.24459 0.24857 0.24915 0.24979 0.25016 0.25188 0.25239 0.27114 0.27456 0.29048 0.30722 0.31041 0.31724 0.31853 0.31965 0.32154 0.32341 0.32463 0.32742 0.32997 0.33257 0.33389 0.33844 0.33856 0.34115 0.35534 0.36520 0.38385 0.40273 0.41636 0.43141 0.43346 0.44890 0.46094 0.48212 0.49060 0.49180 0.49447 0.50097 0.50963 0.51869 0.53387 0.55825 0.60802 0.75474 0.88750 RFO step: Lambda=-1.07123961D-07. 1 2 3 0.00192434 0.00000218 0.00000000 0.00000097 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.24529 3.25657 3.25598 2.98691 2.66954 2.67141 2.70136 2.86080 2.66057 1.86978 1.87467 1.87198 2.81486 2.76877 1.94042 2.57772 2.57375 2.87930 2.69464 2.68028 2.08850 2.09404 2.85507 2.67644 2.69468 2.08389 2.08280 2.86317 2.88273 2.08592 2.10495 2.07124 2.09546 2.07921 2.09577 1.84421 1.86577 1.96559 1.64585 2.08779 2.01897 2.14608 1.92982 2.03753 1.98054 2.00753 1.96711 1.97666 2.06031 2.15715 2.08829 2.03722 1.95665 1.87880 1.96365 1.89311 1.89634 1.87217 2.14022 2.07097 2.07182 2.05325 2.11451 2.11542 1.96360 1.93229 1.76877 1.93115 1.93363 1.92893 2.11528 2.05373 2.11417 1.93270 1.89847 2.01461 1.87008 1.85759 1.88469 2.16704 2.02210 2.09398 1.95992 1.89112 1.96051 1.88136 1.88793 1.87981 1.86737 1.84889 1.94685 1.84436 1.96551 1.98203 0.49377 -1.24440 2.80278 1.07248 2.97310 -1.16573 -1.86522 2.53634 0.33926 1.63855 -0.53232 -2.57893 -3.13113 0.01040 2.91329 0.83269 -1.22628 -1.06804 3.13454 1.07557 -2.70737 -0.65670 1.46412 1.27851 -2.95402 -0.83319 -0.00028 -3.13915 -0.01304 3.14021 -0.99307 1.07911 3.10888 2.18420 -2.02681 0.00296 0.04535 -3.11690 -3.13096 -0.01002 -0.03551 3.10615 3.13936 -0.00218 -1.77072 0.40079 2.54644 1.39154 -2.72014 -0.57449 0.01849 -3.13521 3.14025 -0.01345 -3.13379 0.00499 0.00774 -3.13667 -2.08788 -0.01183 2.06264 1.05644 3.13248 -1.07623 -3.06010 -0.96009 1.13540 1.15511 -3.02806 -0.93257 -0.85784 1.24218 -2.94552 0.00001 -0.00002 -0.00002 0.00002 0.00005 0.00002 -0.00015 -0.00003 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00009 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00008 -0.00015 -0.00007 0.00002 -0.00009 -0.00013 -0.00006 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00005 0.00006 0.00004 0.00002 0.00001 0.00011 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00017 -0.00004 -0.00010 0.00006 -0.00010 -0.00021 -0.00002 0.00000 0.00007 -0.00017 0.00004 0.00002 -0.00001 0.00010 -0.00010 -0.00001 0.00007 0.00005 -0.00001 -0.00014 -0.00002 0.00004 0.00006 -0.00005 -0.00001 0.00002 -0.00004 0.00002 0.00019 0.00006 -0.00016 -0.00009 -0.00005 0.00004 -0.00001 -0.00001 0.00002 -0.00002 -0.00013 0.00004 -0.00004 0.00012 0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00005 -0.00005 0.00141 0.00146 0.00148 -0.00198 -0.00183 -0.00199 -0.00011 -0.00013 -0.00009 -0.00175 -0.00183 -0.00182 -0.00018 -0.00011 0.00081 0.00090 0.00083 0.00072 0.00082 0.00074 -0.00001 -0.00014 -0.00018 0.00007 -0.00007 -0.00010 -0.00003 -0.00002 -0.00001 0.00005 0.00068 0.00070 0.00066 0.00093 0.00095 0.00091 -0.00008 0.00012 -0.00033 -0.00012 -0.00007 -0.00014 0.00016 0.00009 -0.00081 -0.00065 -0.00069 -0.00101 -0.00085 -0.00089 0.00009 0.00002 0.00029 0.00022 -0.00009 -0.00010 -0.00001 -0.00002 0.00006 0.00004 0.00006 0.00007 0.00005 0.00007 0.00020 0.00023 0.00027 0.00039 0.00042 0.00046 0.00031 0.00035 0.00039 0.00006 -0.00002 -0.00004 0.00006 0.00012 0.00007 -0.00019 -0.00016 0.00004 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00004 0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00007 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00008 0.00011 -0.00010 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00011 -0.00003 -0.00011 -0.00003 -0.00014 -0.00002 0.00006 -0.00003 -0.00004 0.00006 -0.00005 0.00000 0.00003 -0.00002 -0.00004 0.00004 0.00002 -0.00006 -0.00003 0.00000 0.00003 0.00000 0.00007 0.00011 -0.00016 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00011 -0.00011 0.00004 0.00005 0.00012 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00007 -0.00004 0.00007 -0.00007 0.00000 0.00028 0.00026 0.00024 -0.00131 -0.00120 -0.00123 0.00050 0.00042 0.00046 -0.00062 -0.00046 -0.00058 -0.00038 -0.00025 -0.00005 -0.00010 -0.00003 -0.00040 -0.00045 -0.00037 -0.00024 -0.00031 -0.00034 0.00005 -0.00002 -0.00005 -0.00008 -0.00012 0.00000 -0.00003 0.00079 0.00079 0.00076 0.00070 0.00070 0.00066 -0.00019 -0.00019 -0.00010 -0.00010 0.00025 0.00012 0.00016 0.00003 0.00007 0.00004 -0.00005 0.00006 0.00003 -0.00006 0.00009 0.00012 0.00009 0.00012 -0.00007 -0.00003 0.00006 0.00011 0.00018 0.00017 0.00018 0.00014 0.00013 0.00014 -0.00016 -0.00027 -0.00023 0.00000 -0.00011 -0.00007 -0.00010 -0.00021 -0.00017 0.00004 0.00006 -0.00019 -0.00002 0.00014 -0.00003 -0.00033 -0.00022 0.00004 0.00001 -0.00003 -0.00003 0.00004 0.00004 0.00002 0.00003 0.00000 -0.00002 0.00004 0.00004 0.00003 0.00000 0.00013 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00028 -0.00014 -0.00014 0.00004 -0.00009 -0.00018 -0.00002 0.00011 0.00004 -0.00029 0.00002 -0.00011 -0.00003 0.00016 -0.00012 -0.00004 0.00013 0.00000 0.00000 -0.00010 -0.00004 0.00000 0.00010 -0.00002 -0.00007 -0.00001 -0.00004 0.00005 0.00019 0.00013 -0.00006 -0.00024 -0.00007 0.00007 -0.00001 -0.00002 0.00003 -0.00013 -0.00024 0.00008 0.00001 0.00023 0.00005 0.00005 -0.00002 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00004 0.00010 -0.00001 -0.00005 0.00169 0.00172 0.00172 -0.00329 -0.00303 -0.00322 0.00039 0.00029 0.00037 -0.00237 -0.00229 -0.00240 -0.00056 -0.00035 0.00075 0.00080 0.00080 0.00032 0.00037 0.00037 -0.00026 -0.00046 -0.00052 0.00011 -0.00009 -0.00015 -0.00011 -0.00014 -0.00001 0.00003 0.00148 0.00149 0.00142 0.00163 0.00164 0.00157 -0.00028 -0.00007 -0.00043 -0.00022 0.00018 -0.00002 0.00032 0.00011 -0.00074 -0.00062 -0.00074 -0.00095 -0.00082 -0.00095 0.00018 0.00014 0.00038 0.00034 -0.00016 -0.00012 0.00005 0.00009 0.00025 0.00022 0.00024 0.00021 0.00019 0.00020 0.00003 -0.00004 0.00004 0.00039 0.00031 0.00040 0.00021 0.00014 0.00022 3.24534 3.25663 3.25579 2.98689 2.66967 2.67138 2.70103 2.86058 2.66061 1.86978 1.87464 1.87195 2.81490 2.76881 1.94044 2.57775 2.57375 2.87928 2.69468 2.68031 2.08853 2.09404 2.85521 2.67644 2.69464 2.08390 2.08279 2.86318 2.88270 2.08590 2.10494 2.07125 2.09546 2.07921 2.09577 1.84431 1.86605 1.96545 1.64571 2.08783 2.01888 2.14590 1.92981 2.03764 1.98058 2.00724 1.96713 1.97655 2.06028 2.15731 2.08817 2.03718 1.95678 1.87881 1.96364 1.89300 1.89631 1.87218 2.14032 2.07094 2.07175 2.05324 2.11447 2.11547 1.96379 1.93242 1.76871 1.93091 1.93355 1.92900 2.11527 2.05371 2.11420 1.93257 1.89822 2.01469 1.87009 1.85782 1.88474 2.16710 2.02208 2.09395 1.95993 1.89111 1.96051 1.88135 1.88793 1.87983 1.86735 1.84893 1.94680 1.84446 1.96549 1.98198 0.49546 -1.24269 2.80450 1.06919 2.97007 -1.16895 -1.86483 2.53662 0.33963 1.63618 -0.53462 -2.58133 -3.13169 0.01005 2.91405 0.83349 -1.22548 -1.06772 3.13491 1.07594 -2.70762 -0.65716 1.46360 1.27862 -2.95410 -0.83334 -0.00039 -3.13930 -0.01305 3.14024 -0.99159 1.08060 3.11030 2.18583 -2.02517 0.00453 0.04507 -3.11697 -3.13138 -0.01024 -0.03532 3.10613 3.13967 -0.00206 -1.77146 0.40017 2.54570 1.39059 -2.72096 -0.57543 0.01867 -3.13507 3.14063 -0.01311 -3.13394 0.00486 0.00780 -3.13658 -2.08763 -0.01161 2.06288 1.05665 3.13267 -1.07602 -3.06007 -0.96013 1.13544 1.15549 -3.02775 -0.93218 -0.85763 1.24231 -2.94530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000019 0.008668 0.001925 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.987580e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 5 6 6 7 8 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 20 20 20 5 7 8 9 21 21 21 16 15 33 34 35 13 18 24 17 19 13 14 15 22 23 16 19 17 25 26 20 21 27 28 29 30 31 32 1.7173 1.7233 1.723 1.5806 1.4127 1.4136 1.4295 1.5139 1.4079 0.9894 0.992 0.9906 1.4896 1.4652 1.0268 1.3641 1.362 1.5237 1.4259 1.4183 1.1052 1.1081 1.5108 1.4163 1.426 1.1027 1.1022 1.5151 1.5255 1.1038 1.1139 1.0961 1.1089 1.1003 1.109 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 8 1 15 1 1 13 13 18 17 13 13 14 10 10 10 12 12 22 12 12 16 6 6 12 5 5 5 14 14 25 11 11 15 10 10 10 21 21 27 11 11 14 17 17 17 30 30 31 2 2 2 3 3 4 1 1 1 1 1 1 5 6 7 8 10 10 10 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 8 9 8 9 9 16 33 34 35 18 24 24 19 14 15 15 12 22 23 22 23 23 16 19 19 12 17 17 14 25 26 25 26 26 15 20 20 21 27 28 27 28 28 14 29 29 30 31 32 31 32 32 3 4 18 4 18 18 105.6655 106.9009 112.6199 94.3001 119.6216 115.6786 122.9611 110.5708 116.7419 113.4763 115.0228 112.7074 113.2542 118.0469 123.5957 119.6503 116.7244 112.1077 107.6476 112.5087 108.467 108.6523 107.2676 122.6254 118.6576 118.7067 117.6428 121.1527 121.2045 112.5058 110.7123 101.343 110.6465 110.7887 110.5193 121.1965 117.67 121.1332 110.7355 108.774 115.4288 107.1478 106.4318 107.9846 124.1625 115.8579 119.9763 112.2952 108.3534 112.3287 107.7942 108.1706 107.7054 106.9926 105.9335 111.5461 105.6738 112.6153 113.5617 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 8 9 5 8 9 5 7 9 1 1 1 33 33 18 18 18 24 24 24 13 13 13 24 24 24 19 19 17 17 14 14 14 15 15 15 13 13 15 15 13 13 14 14 12 12 12 19 19 19 12 12 16 16 6 6 12 12 11 11 11 15 15 15 10 10 10 27 27 27 28 28 1 1 1 1 1 1 1 1 1 5 5 5 6 6 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 5 5 5 7 7 7 8 8 8 16 16 16 15 15 13 13 13 13 13 13 18 18 18 18 18 18 17 17 19 19 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 16 16 16 34 34 34 35 35 35 14 25 26 12 17 12 22 23 12 22 23 21 27 28 21 27 28 15 20 14 29 10 22 23 10 22 23 16 19 16 19 6 17 6 17 5 25 26 5 25 26 11 29 11 29 11 20 11 20 30 31 32 30 31 32 2 3 4 2 3 4 2 3 28.2909 -71.2991 160.5872 61.4487 170.3459 -66.7914 -106.8692 145.3213 19.4381 93.8821 -30.4998 -147.7617 -179.4005 0.596 166.9195 47.7097 -70.2605 -61.1944 179.5958 61.6256 -155.1206 -37.6263 83.888 73.253 -169.2526 -47.7383 -0.0163 -179.8602 -0.7471 179.9207 -56.8987 61.8285 178.1256 125.1453 -116.1275 0.1696 2.5982 -178.5851 -179.3906 -0.5739 -2.0343 177.9692 179.8718 -0.1247 -101.4547 22.9635 145.9004 79.7292 -155.8526 -32.9158 1.0593 -179.6345 179.923 -0.7707 -179.5527 0.2858 0.4437 -179.7178 -119.6264 -0.678 118.1807 60.5295 179.478 -61.6633 -175.3309 -55.0091 65.0537 66.1829 -173.4953 -53.4326 -49.1504 71.1714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.08637059999984 AuxInfo=1/0/N:20,19,13,16,18,17,14,12,15,21,2,3,4,10,11,6,7,8,9,5,1/E:(11,12,13)(17,18)/CRV:2.3,6.3,7.3,8.3,9.3,15.2,19.1,21.4/rA:35P4FFFOOOOO1NN2C3CC3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s10s12;s12;s6s12;s5s14;s11s15;s10;s11s14;s17;s2s3s4s18;s13;s13;s10;s16;s16;s18;s18;s19;s20;s20;s20;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.958941 0.000000 6.618186 2.111608 0.000000 5.183825 2.110662 2.115096 0.000000 1.618145 6.158991 6.424531 4.848989 0.000000 5.934065 7.325980 6.380617 6.651694 5.748051 0.000000 1.662288 4.379474 5.311485 3.930574 2.572850 6.060421 0.000000 1.651526 6.311466 6.711463 5.733303 2.603278 4.685341 2.487183 0.000000 1.464883 6.989266 7.895232 6.343999 2.623263 7.224501 2.654476 2.640722 0.000000 4.423243 3.673031 2.965954 2.911643 4.232399 3.786591 3.620208 4.093989 5.859582 0.000000 5.299919 8.548002 7.746533 7.083443 4.321769 3.688704 6.148412 4.711696 6.350765 5.096066 0.000000 3.919792 5.992768 5.351364 4.928710 3.474643 2.361186 4.100398 3.122538 5.307992 2.445958 2.838075 0.000000 3.896361 4.846910 4.400223 4.244474 3.923143 2.739091 3.522045 3.066779 5.311028 1.494703 4.343118 1.508228 0.000000 3.370190 6.243592 5.750099 4.831957 2.425053 3.636742 3.851550 3.096779 4.685593 3.084309 2.437013 1.403221 2.568195 0.000000 5.085810 7.190333 6.324923 6.183426 4.639317 1.378203 5.431731 4.037139 6.376561 3.536006 2.411772 1.412552 2.516138 2.404201 0.000000 2.642598 5.442857 5.301683 3.909148 1.461922 4.912806 2.899247 3.111028 3.934500 3.093838 3.772502 2.552734 3.062034 1.500470 3.813220 0.000000 5.671681 8.378648 7.460391 7.147458 4.975450 2.460808 6.318976 4.746362 6.830165 4.744558 1.359706 2.464112 3.830411 2.787533 1.417359 4.283546 0.000000 4.548871 2.399501 2.433135 2.445786 4.735080 4.973005 3.274405 4.418740 5.841944 1.488643 6.450952 3.727367 2.464203 4.258980 4.868818 3.876575 6.128314 0.000000 4.221396 7.595134 6.986555 6.042213 3.059497 4.108215 5.043407 3.967261 5.309204 4.410298 1.352328 2.423655 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9.456932 6.217899 3.207317 4.255813 5.349781 4.851795 2.915888 6.340948 2.191424 7.534549 4.378011 1.109034 8.626831 6.112446 5.112680 5.886700 6.740661 6.734244 7.902006 7.727928 5.238426 1.796259 1.784030 0.000000 7.004572 8.383562 7.461560 7.838826 6.583215 0.989444 7.059017 5.877934 8.432984 4.904093 3.868558 3.254237 3.812750 4.405225 1.984983 5.791218 2.510543 5.986865 4.588988 2.423585 7.304080 4.500632 3.237692 4.764771 5.927632 6.510449 6.223647 6.034619 5.660070 2.300061 3.522339 2.303230 0.000000 2.343590 3.792469 4.279769 2.167528 3.008919 6.742615 0.992031 3.467403 3.228222 3.555242 6.836299 4.684945 3.985647 4.410950 6.079463 3.236640 7.010714 3.280375 5.659570 8.476537 3.152481 3.364824 4.902198 4.443543 2.547790 3.833897 2.727862 4.309558 5.887191 8.760296 9.079421 8.935312 7.703883 0.000000 2.304319 7.264467 7.583094 6.112845 3.352626 5.581052 3.375643 0.990610 2.875390 5.221780 5.687080 4.303484 4.209346 4.314879 5.030980 4.277259 5.667816 5.575256 5.057383 6.782773 6.509367 3.255095 4.708547 6.123024 4.525556 5.202534 4.785250 6.307131 5.485922 6.580625 7.320211 7.591293 6.268644 4.297543 0.000000 0.3260985 0.1920026 0.1424533 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= 237 238 238 238 238 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64028 LenC2= 10807 LenP2D= 33935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.92D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1513.81904971458 -1513.82295955138 -0.003909836804 -1514.24269931159 -0.419739760202 -1514.29186757024 -0.049168258653 -1514.39547021367 -0.103602643435 -1514.39809589156 -0.002625677890 -1514.39910947100 -0.001013579437 -1514.39929460207 -0.000185131065 -1514.39930917685 -0.000014574785 -1514.39945338171 -0.000144204863 -1514.39945321676 0.000000164958 -1514.39945381385 -0.000000597092 -1514.39945397975 -0.000000165904 -1514.39945400961 -0.000000029860 -1514.39945401111 -0.000000001497 -1514.39945401127 -0.000000000161 -1514.39945401131 -0.000000000042 -1514.39945401 17 1.509847855222e+03 -7.673380533665e+03 2.597908635052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.34863737e-01 1.17135533e+00 -1.89351165e+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 30 31 32 33 34 35 15 9 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051871452 0.048225780 0.003972726 0.027482053 -0.061547537 -0.030323665 0.044875252 0.059152434 0.008741110 -0.053697545 -0.005883948 0.047640110 -0.016534907 0.004609148 0.024944060 0.009867762 0.016521169 -0.016929349 0.036099557 -0.019936273 0.002015201 -0.003456465 0.024461719 -0.033309206 -0.090420764 -0.097280411 -0.024441080 0.005597291 -0.013545671 -0.012651130 -0.007203627 0.003016611 0.001988555 0.000186745 0.005923870 -0.008544702 0.001766153 -0.003670250 -0.005397206 -0.001287816 0.001075626 0.009163520 -0.008327611 -0.008820437 0.009511578 0.011746575 0.008070815 0.024945229 -0.000961039 -0.005570833 0.004334436 -0.009534253 -0.002436111 0.001847525 -0.000738535 -0.001928429 0.004903854 -0.006907291 0.010804751 0.000441599 -0.019422152 0.006134533 -0.034686845 0.005278749 0.006628034 0.009386885 -0.002297158 -0.001905265 0.005749888 0.001058919 0.002489557 0.004043334 -0.005397609 0.005374279 -0.000148213 0.004286988 0.004305367 -0.005432170 0.008419219 0.009361353 0.007455111 0.003724588 -0.001023309 0.003749447 0.001866795 0.000115400 -0.000608471 0.000738591 0.001715723 -0.007360150 0.002695038 -0.005128913 0.000480991 0.005471733 0.004848874 -0.001096076 0.000606892 -0.000635622 0.000071112 -0.000297946 0.004753143 0.001353629 0.002844368 0.001724827 0.004188363 0.097280411 0.021604528 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1514.45218998148 -1514.45223569645 -0.000045714974 -1514.45223345092 0.000002245530 -1514.45217907589 0.000054375031 -1514.45217909166 -0.000000015773 -1514.45217936437 -0.000000272710 -1514.45217959411 -0.000000229741 -1514.45217962570 -0.000000031587 -1514.45217962648 -0.000000000778 -1514.45217962666 -0.000000000186 -1514.45217962670 -0.000000000036 -1514.45217963 11 1.508220890003e+03 -7.603097829778e+03 2.563680696273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V -76.538702 -24.321221 -24.318698 -24.318388 -18.816004 -18.813810 -18.812400 -18.807504 -18.762759 -14.017650 -14.009678 -10.163653 -9.988172 -9.972684 -9.967376 -9.961782 -9.943943 -9.941812 -9.940374 -9.935274 -9.915292 -6.506909 -4.723652 -4.723113 -4.722537 -1.202906 -1.127336 -1.125999 -1.003774 -0.994618 -0.954078 -0.943452 -0.896173 -0.878453 -0.860760 -0.766854 -0.729238 -0.716597 -0.687869 -0.639019 -0.632886 -0.606639 -0.599915 -0.579245 -0.554532 -0.536901 -0.529772 -0.514874 -0.507842 -0.496348 -0.490980 -0.469327 -0.457827 -0.439550 -0.433501 -0.416735 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F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74226 1.22731 0.95389 1.02778 1.04719 0.21347 1.82897 1.83089 1.82837 0.16565 0.16471 0.16609 0.54636 0.57472 0.53495 0.24402 0.22135 0.30709 1.13103 0.86123 1.03180 0.91004 1.25274 1.26799 1.38852 0.41289 0.41761 0.48590 1.13103 0.86125 1.03094 0.91249 1.35075 1.31462 1.24378 0.47195 0.45238 0.39906 1.13101 0.86129 1.02724 0.91576 1.24727 1.31684 1.34797 0.42431 0.45364 0.46639 1.13249 0.85928 0.94468 0.94569 1.15374 1.10936 1.12000 0.43323 0.39419 0.39697 1.13229 0.85946 0.94692 0.89656 1.20856 1.08585 1.16350 0.44710 0.29724 0.39828 1.13235 0.85953 0.93392 0.96373 1.02787 1.26282 1.15104 0.39590 0.52796 0.44692 1.13236 0.85952 0.93714 0.95429 1.15719 1.22083 1.06032 0.45230 0.53556 0.37460 1.13276 0.85899 0.97346 0.99598 1.08693 1.01876 1.19837 0.42994 0.38857 0.49689 1.15929 0.83112 0.82524 0.75148 1.00448 0.98747 1.06807 0.21760 0.18102 0.32427 1.15979 0.83029 0.89156 0.74598 1.01672 0.99556 0.90591 0.26654 0.06363 0.12880 1.17437 0.81385 0.75421 0.40943 0.86013 0.88176 0.84586 0.01008 -0.08532 0.05397 1.17424 0.81411 0.72134 0.73348 0.84551 0.95072 0.86358 0.10022 0.21464 0.12683 1.17436 0.81380 0.75342 0.43937 0.86258 0.88550 0.84984 -0.03284 -0.15215 0.01477 1.17441 0.81378 0.76305 0.42050 0.83505 0.92079 0.78570 0.10078 0.03962 0.12026 1.17440 0.81397 0.73726 0.79260 0.88407 0.79886 0.90720 0.18032 0.09887 0.15990 1.17436 0.81403 0.75894 0.35440 0.84518 0.89186 0.83299 0.16897 0.00754 0.13477 1.17424 0.81428 0.73526 0.64439 0.92290 0.86851 0.88196 0.15100 0.12819 0.10542 1.17438 0.81403 0.76317 0.53658 0.87502 0.85284 0.86694 0.19720 0.21242 0.22697 1.17418 0.81431 0.72161 0.73396 0.93556 0.87665 0.92517 0.25981 0.14909 0.22908 1.17499 0.81370 0.83211 0.27772 0.69634 0.74452 0.81082 0.07526 0.07755 0.07962 0.50670 0.19355 0.51229 0.21741 0.50063 0.22145 0.50240 0.20450 0.51176 0.25492 0.50273 0.21300 0.50755 0.24739 0.51585 0.22312 0.50579 0.26223 0.50410 0.21080 0.50586 0.26357 0.48055 0.13973 0.46130 0.12329 0.46573 0.12618 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 P F F F O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H 1.374931 -0.159751 -0.168244 -0.191725 -0.489620 -0.435767 -0.702030 -0.684104 -0.580653 -0.350040 -0.004781 0.281651 -0.544671 0.391348 0.026068 -0.547443 0.016944 -0.426145 -0.519566 -0.819408 0.417380 0.299754 0.270296 0.277913 0.293108 0.233321 0.284269 0.245056 0.261026 0.231981 0.285101 0.230571 0.379727 0.415408 0.408093 0.00000 8.92843300e-01 2.14095798e+00 -1.04749751e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2694 5.4418 -2.6625 6.4693 -143.4426 -133.7713 -124.4429 -4.3427 2.3313 -6.9626 -9.5570 0.1143 9.4427 -4.3427 2.3313 -6.9626 92.5199 257.2624 -35.2532 68.4056 78.9918 -53.1062 -5.0942 33.8135 -41.2929 17.0658 -3731.4217 -4729.3129 -881.4503 593.9267 -193.7220 275.5604 -84.0971 -168.2551 175.2452 -1678.7783 -704.2285 -914.5482 91.9816 -12.9100 219.8402 0 -1514.4521796 9.665E-9 2.931E-5 -7.1053903,0.0849962,7.0203941,-3.2286658,1.7332535,-5.1765099 C01 [X(C10H14F3N2O5P1)] 0.8928433 2.140958 -1.0474975 @ 0.000013195 0.000058778 -0.000005638 0.000036656 -0.000031282 -0.000016315 0.000011668 0.000015016 0.000009004 0.000105834 0.000074324 -0.000068297 0.000016989 0.000017947 0.000036454 0.000010182 0.000005323 -0.000010914 -0.000018540 -0.000034072 -0.000001432 0.000014354 -0.000034055 -0.000003643 -0.000011462 -0.000016174 -0.000008775 -0.000032515 -0.000011490 0.000021703 -0.000013331 0.000001724 0.000006772 0.000002598 -0.000009248 -0.000017252 0.000018424 0.000001403 0.000010741 0.000017548 0.000020785 -0.000002219 -0.000010125 0.000001500 0.000023193 -0.000051698 -0.000082816 -0.000007893 0.000012518 0.000001544 -0.000010460 0.000051997 -0.000008525 -0.000017713 0.000007577 -0.000004625 -0.000001155 -0.000001231 0.000002165 0.000001997 -0.000166248 -0.000054970 0.000076644 -0.000002498 0.000008876 -0.000008867 -0.000003076 0.000001490 -0.000003561 0.000011591 -0.000004929 0.000008314 0.000002407 0.000016999 -0.000005098 -0.000003870 0.000010402 -0.000005780 -0.000015436 0.000017817 0.000016856 -0.000002790 0.000001942 -0.000010486 0.000002269 0.000002270 0.000002907 0.000000578 0.000001436 0.000000147 0.000002790 -0.000000933 0.000002161 0.000003588 0.000002795 -0.000000911 -0.000004086 -0.000001138 -0.000003594 -0.000001426 0.000021221 -0.000017455 -0.000004431 0.000008499 0.000010564 316.08637059999984 AuxInfo=1/0/N:20,19,13,16,18,17,14,12,15,21,2,3,4,10,11,6,7,8,9,5,1/E:(11,12,13)(17,18)/CRV:2.3,6.3,7.3,8.3,9.3,15.2,19.1,21.4/rA:35P4FFFOOOOO1NN2C3CC3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s10s12;s12;s6s12;s5s14;s11s15;s10;s11s14;s17;s2s3s4s18;s13;s13;s10;s16;s16;s18;s18;s19;s20;s20;s20;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000191507 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C10H14F3N2O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.08637059999984 0 1 AuxInfo=1/0/N:20,19,13,16,18,17,14,12,15,21,2,3,4,10,11,6,7,8,9,5,1/E:(11,12,13)(17,18)/CRV:2.3,6.3,7.3,8.3,9.3,15.2,19.1,21.4/rA:35P4FFFOOOOO1NN2C3CC3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s10s12;s12;s6s12;s5s14;s11s15;s10;s11s14;s17;s2s3s4s18;s13;s13;s10;s16;s16;s18;s18;s19;s20;s20;s20;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1418.inp" -scrdir="/scratch/" chk=000191507-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 000191507 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 31 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000062 0.051153 0.017658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.838540e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.7440904236 246 572 246 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.08637059999984 AuxInfo=1/0/N:20,19,13,16,18,17,14,12,15,21,2,3,4,10,11,6,7,8,9,5,1/E:(11,12,13)(17,18)/CRV:2.3,6.3,7.3,8.3,9.3,15.2,19.1,21.4/rA:35P4FFFOOOOO1NN2C3CC3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s10s12;s12;s6s12;s5s14;s11s15;s10;s11s14;s17;s2s3s4s18;s13;s13;s10;s16;s16;s18;s18;s19;s20;s20;s20;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.907931 0.000000 6.113088 2.271839 0.000000 4.301628 2.268874 2.265778 0.000000 1.717335 6.328098 5.904750 4.370763 0.000000 6.160646 7.431900 6.578461 6.874123 5.804026 0.000000 1.723302 4.217743 4.722460 2.864437 2.741762 6.110203 0.000000 1.722989 6.344990 6.593954 5.168008 2.763759 5.090873 2.526604 0.000000 1.580603 6.949244 7.379792 5.345054 2.745099 7.632532 2.856697 2.797711 0.000000 4.346801 3.709733 2.868205 2.986905 4.149451 3.948698 3.375730 4.263531 5.882008 0.000000 5.711357 8.769634 7.498712 7.266308 4.492758 3.716098 6.396585 5.330927 6.891280 5.175243 0.000000 4.131502 6.135738 5.210462 4.981713 3.498552 2.418028 4.170382 3.587630 5.649927 2.499728 2.867740 0.000000 3.962662 4.893934 4.351411 4.147696 3.875362 2.826732 3.442264 3.353253 5.531717 1.489559 4.390102 1.523663 0.000000 3.668330 6.479486 5.433370 4.869819 2.515038 3.703224 4.045820 3.635249 5.056053 3.127399 2.455055 1.425943 2.599855 0.000000 5.330078 7.308746 6.293211 6.333887 4.682350 1.407913 5.504892 4.507094 6.780037 3.625420 2.430863 1.418340 2.543900 2.421572 0.000000 2.840775 5.745002 4.857457 3.815358 1.513868 4.993308 3.113328 3.498781 4.141682 3.104054 3.802938 2.576622 3.084130 1.510839 3.838301 0.000000 6.001430 8.537273 7.350964 7.343470 5.074828 2.468353 6.472621 5.290512 7.315959 4.834408 1.364070 2.478054 3.865518 2.798891 1.425962 4.306259 0.000000 4.631863 2.430125 2.446221 2.472632 4.880816 5.021939 3.213445 4.620119 6.026238 1.465170 6.587485 3.821446 2.492344 4.436523 4.923106 4.120589 6.209500 0.000000 4.630868 7.841501 6.628958 6.147643 3.248978 4.150999 5.314433 4.584225 5.807114 4.456314 1.361967 2.444654 3.873145 1.416313 2.743130 2.518770 2.337245 5.819512 0.000000 7.401418 9.819334 8.605398 8.772780 6.539663 2.939117 7.895881 6.525267 8.669870 6.117508 2.464913 3.868894 5.103756 4.313852 2.561849 5.820127 1.515126 7.451827 3.715485 0.000000 5.085958 1.412658 1.413649 1.429496 5.222558 6.350578 3.535799 5.537950 6.304456 2.460992 7.414723 4.873555 3.781002 5.144546 6.080469 4.455334 7.242543 1.525476 6.479616 8.559754 0.000000 3.108983 4.857470 4.761859 4.049126 3.435533 3.542954 2.632996 2.368840 4.628950 2.106743 4.851453 2.147039 1.105184 2.902457 3.223190 3.080575 4.451069 2.639114 4.209245 5.713700 3.890388 0.000000 4.864900 5.287489 4.851347 4.961257 4.914893 2.276302 4.305364 3.966090 6.395706 2.170367 4.832136 2.151616 1.108117 3.481259 2.586191 4.164713 4.010902 2.882918 4.593863 4.995636 4.333711 1.782249 0.000000 5.267657 4.074770 2.714367 3.510108 4.846233 3.893993 4.358060 5.185840 6.806786 1.026827 5.163948 2.765842 2.110456 3.420885 3.640410 3.590760 4.769819 2.095010 4.578899 5.952723 2.821541 2.989042 2.521979 0.000000 2.938455 4.647336 3.823297 2.771815 2.165344 5.037430 2.562844 3.612389 4.335092 2.273617 4.584618 2.710287 2.672019 2.161853 4.099085 1.102748 4.850697 3.118292 3.406413 6.349598 3.353475 2.694720 3.769257 2.855470 0.000000 3.602823 6.259307 5.140775 4.169607 2.040323 5.781683 3.929591 4.491327 4.659673 3.874735 4.009655 3.418578 4.065025 2.163202 4.540886 1.102168 4.764043 4.888294 2.669117 6.239673 4.957174 4.162812 5.128033 4.175742 1.811874 0.000000 3.955121 2.708366 3.359207 2.655263 4.565776 5.242795 2.466411 3.870720 5.261074 2.099085 6.776598 3.978521 2.585426 4.552821 5.129039 4.145224 6.423090 1.103823 5.966817 7.688734 2.130359 2.255887 3.006637 2.978902 3.220247 5.028513 0.000000 5.620853 2.568683 2.762016 3.379696 5.934536 5.124770 4.196885 5.399880 7.005300 2.188389 7.223995 4.431211 3.027815 5.265458 5.314896 5.138607 6.669294 1.113894 6.607104 7.769239 2.128184 3.297184 3.016253 2.478445 4.173156 5.910679 1.794006 0.000000 4.811426 8.331191 7.088910 6.440629 3.228765 5.246541 5.655037 5.072028 5.775916 5.194670 2.087684 3.442943 4.773971 2.181403 3.838790 2.715797 3.309712 6.500115 1.096055 4.552490 6.970896 5.006708 5.587871 5.334750 3.737130 2.470697 6.624057 7.372514 0.000000 7.536259 10.159397 9.151255 9.222843 6.888029 2.955084 8.080158 6.444963 8.751696 6.511204 3.215358 4.247551 5.322958 4.847964 2.907844 6.340316 2.190882 7.743010 4.384947 1.108868 8.970886 5.803153 5.074379 6.457528 6.846010 6.887512 7.862016 8.004364 5.248880 0.000000 7.883688 10.635843 9.334547 9.429067 6.874277 4.013532 8.533875 7.126103 9.051587 6.927375 2.500426 4.612502 5.970031 4.764786 3.447253 6.220029 2.134487 8.309370 3.860856 1.100272 9.331287 6.535420 5.980199 6.756478 6.881915 6.488821 8.543008 8.701862 4.481841 1.784904 0.000000 8.102818 9.865849 8.531560 8.983525 7.236144 2.966702 8.404630 7.245360 9.456932 6.217900 3.207317 4.255813 5.349782 4.851796 2.915888 6.340948 2.191424 7.534550 4.378011 1.109034 8.626832 6.112446 5.112680 5.886701 6.740661 6.734244 7.902006 7.727928 5.238426 1.796259 1.784030 0.000000 7.004572 8.383562 7.461559 7.838826 6.583214 0.989443 7.059016 5.877934 8.432984 4.904093 3.868558 3.254236 3.812749 4.405225 1.984982 5.791218 2.510544 5.986865 4.588987 2.423586 7.304080 4.500632 3.237691 4.764771 5.927632 6.510448 6.223647 6.034619 5.660070 2.300062 3.522339 2.303230 0.000000 2.343590 3.792469 4.279769 2.167528 3.008919 6.742615 0.992031 3.467403 3.228222 3.555241 6.836300 4.684945 3.985647 4.410950 6.079463 3.236640 7.010715 3.280375 5.659570 8.476538 3.152481 3.364824 4.902197 4.443543 2.547790 3.833897 2.727863 4.309559 5.887192 8.760296 9.079421 8.935312 7.703883 0.000000 2.304319 7.264467 7.583093 6.112845 3.352626 5.581052 3.375642 0.990609 2.875390 5.221779 5.687081 4.303485 4.209346 4.314878 5.030981 4.277259 5.667816 5.575256 5.057383 6.782774 6.509367 3.255095 4.708546 6.123024 4.525555 5.202534 4.785250 6.307131 5.485923 6.580625 7.320211 7.591293 6.268644 4.297542 0.000000 C10H14F3N2O5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.08637059999984 AuxInfo=1/0/N:20,19,13,16,18,17,14,12,15,21,2,3,4,10,11,6,7,8,9,5,1/E:(11,12,13)(17,18)/CRV:2.3,6.3,7.3,8.3,9.3,15.2,19.1,21.4/rA:35P4FFFOOOOO1NN2C3CC3C3CC3CC3CCHHHHHHHHHHHHHH/rB:;;;s1;;s1;s1;s1;;;;s10s12;s12;s6s12;s5s14;s11s15;s10;s11s14;s17;s2s3s4s18;s13;s13;s10;s16;s16;s18;s18;s19;s20;s20;s20;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3260985 0.1920026 0.1424533 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= 12561 NPrTT= 64028 LenC2= 10807 LenP2D= 33935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.92D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1513.84839033673 -1513.62565726315 0.222733073576 -1514.04732087120 -0.421663608050 -1512.51481729267 1.532503578531 -1514.37084784715 -1.856030554484 -1514.44656784618 -0.075719999024 -1514.45102347755 -0.004455631378 -1514.45197134833 -0.000947870778 -1514.45231514969 -0.000343801355 -1514.45233420565 -0.000019055960 -1514.45220214801 0.000132057643 -1514.45219386162 0.000008286386 -1514.45220321601 -0.000009354394 -1514.45220337759 -0.000000161575 -1514.45220345458 -0.000000076991 -1514.45220346171 -0.000000007131 -1514.45220346237 -0.000000000664 -1514.45220346236 0.000000000014 -1514.45220346243 -0.000000000066 -1514.45220346 19 1.508220752127e+03 -7.603097686795e+03 2.563680640783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062791. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 3.15D+02 9.39D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.03D+02 1.81D+00. 105 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 2.85D-01 5.59D-02. 105 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.61D-04 1.59D-03. 87 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.04D-08 1.44D-05. 14 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 2.88D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 1.10D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.758 -18.140 159.101 2.129 18.058 137.828 330.711 -35.131 289.747 9.011 61.983 276.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3136.600S 2017-10-20T05:03:50.000+02:00 -76.53871 -24.32122 -24.31870 -24.31838 -18.81600 -18.81382 -18.81242 -18.80752 -18.76276 -14.01767 -14.00967 -10.16365 -9.98817 -9.97269 -9.96737 -9.96178 -9.94393 -9.94181 -9.94036 -9.93525 -9.91529 -6.50692 -4.72366 -4.72312 -4.72254 -1.20290 -1.12733 -1.12600 -1.00378 -0.99461 -0.95409 -0.94346 -0.89618 -0.87845 -0.86076 -0.76685 -0.72923 -0.71660 -0.68787 -0.63902 -0.63289 -0.60664 -0.59992 -0.57924 -0.55453 -0.53690 -0.52977 -0.51487 -0.50784 -0.49635 -0.49099 -0.46933 -0.45783 -0.43955 -0.43350 -0.41674 -0.41154 -0.40632 -0.40510 -0.40331 -0.39974 -0.39154 -0.38198 -0.37618 -0.37520 -0.37135 -0.36456 -0.36341 -0.35971 -0.35532 -0.35162 -0.34268 -0.34063 -0.33820 -0.32815 -0.32032 -0.30369 -0.29307 -0.27515 -0.26129 -0.25679 -0.25145 -0.22149 -0.21596 -0.20179 -0.08785 -0.06670 -0.05513 -0.00789 0.00467 0.01049 0.01344 0.01912 0.03078 0.04782 0.05901 0.06574 0.07650 0.08490 0.08720 0.09232 0.09900 0.10882 0.11775 0.12823 0.13201 0.13685 0.14101 0.14560 0.15562 0.16654 0.17040 0.17848 0.18491 0.19225 0.19508 0.20997 0.21667 0.23702 0.24641 0.25263 0.25882 0.26711 0.27388 0.27618 0.28558 0.29501 0.30296 0.30904 0.31227 0.32425 0.32743 0.33608 0.34430 0.36136 0.36363 0.37384 0.37780 0.38509 0.38958 0.39775 0.40470 0.41404 0.42525 0.43576 0.44522 0.45053 0.46190 0.47744 0.49825 0.50371 0.53625 0.54541 0.55698 0.58074 0.59060 0.60255 0.61006 0.62033 0.63800 0.65832 0.67109 0.68710 0.69183 0.69569 0.72170 0.73613 0.74107 0.74984 0.75472 0.76717 0.77630 0.78079 0.79417 0.80601 0.81270 0.84583 0.85182 0.86544 0.87334 0.88740 0.90021 0.90469 0.91243 0.92445 0.93246 0.93931 0.95332 0.96448 0.99150 1.01029 1.03375 1.03808 1.04942 1.05531 1.06270 1.08187 1.09461 1.11169 1.11618 1.12745 1.13137 1.15515 1.18532 1.18542 1.22854 1.26924 1.28174 1.30277 1.31785 1.34478 1.44542 1.45472 1.49119 1.56328 1.57781 1.69824 1.74931 1.76891 1.85488 2.12730 4.57306 4.60198 4.69189 6.14263 22.26141 22.33614 22.52806 22.54623 22.58621 22.59510 22.63025 22.64330 22.67443 22.75409 31.47661 31.52290 41.36873 41.41308 41.46636 41.49732 41.53250 52.88218 52.91852 53.02553 166.48454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 P F F F O O O O O N N C C C C C C C C C C H H H H H H H H H H H H H H 1.374938 -0.159755 -0.168242 -0.191734 -0.489649 -0.435782 -0.702071 -0.684101 -0.580646 -0.350033 -0.004741 0.281731 -0.544618 0.391517 0.026091 -0.547556 0.016890 -0.426352 -0.519733 -0.819421 0.417419 0.299759 0.270276 0.277931 0.293172 0.233311 0.284323 0.245117 0.261049 0.231985 0.285102 0.230575 0.379729 0.415417 0.408103 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 21 P F F F O O O O O N N C C C C C C C C C C 1.374938 -0.159755 -0.168242 -0.191734 -0.489649 -0.056054 -0.286654 -0.275998 -0.580646 -0.072102 -0.004741 0.281731 0.025417 0.391517 0.026091 -0.021073 0.016890 0.103089 -0.258684 -0.071758 0.417419 0.00000 1.41380685e+00 -1.82940965e+00 -1.06346337e+00 2.02757606e+02 -1.81399581e+01 1.59100879e+02 2.12859043e+00 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