Gaussian 09 GINC-KIMIK2029 CBGUSER 000149466 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 309.1340095999998 0 1 AuxInfo=1/0/N:20,21,13,16,15,18,11,14,12,19,17,22,1,2,3,10,9,6,5,8,7,4/E:(13,14,15)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,20.1,21.1/rA:35FFFOOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s9;s11s12;s4s11;s6s14;s9;s7s9s10;s16;s8s10s18;s18;s20;s1s2s3s21;s11;s12;s13;s13;s14;s15;s15;s5;s16;s10;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1382.inp" -scrdir="/scratch/" chk=000149466.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149466 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 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 20 20 21 21 22 22 22 12 14 11 30 15 33 17 19 12 16 17 17 19 32 13 14 23 13 24 25 26 15 27 28 29 18 31 19 20 21 34 22 35 1.357 1.3573 1.3572 1.4346 1.4407 1.4259 0.9725 1.4183 0.9723 1.2328 1.2285 1.4337 1.3896 1.4108 1.3985 1.3872 1.0163 1.5112 1.5223 1.0941 1.5199 1.0965 1.0967 1.0946 1.5231 1.0957 1.0924 1.0952 1.3399 1.0779 1.4906 1.4403 1.3371 1.0865 1.4889 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 11 15 12 12 16 17 17 19 5 5 5 13 13 14 4 4 4 9 9 13 11 11 11 12 12 25 4 4 4 11 11 15 6 6 6 14 14 28 9 9 18 7 7 9 16 16 19 8 8 10 18 18 21 20 20 22 1 1 1 2 2 3 4 5 6 9 9 9 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 20 20 20 21 21 21 22 22 22 22 22 22 14 30 33 16 17 17 19 32 32 13 14 23 14 23 23 9 13 24 13 24 24 12 25 26 25 26 26 11 15 27 15 27 27 14 28 29 28 29 29 18 31 31 9 10 10 19 20 20 10 18 18 21 34 34 22 35 35 2 3 21 3 21 21 109.2857 107.3938 107.1123 119.8254 119.8232 120.3514 127.0487 116.4037 116.5477 109.6929 109.8956 107.5411 103.0857 113.365 113.208 109.3273 107.3436 107.0528 112.8215 110.0202 110.0747 102.493 109.6555 114.1722 111.0592 111.5325 107.9019 106.2529 107.9076 106.9359 112.9075 112.3327 110.1525 108.8495 108.8795 107.9886 112.9533 110.0107 108.0364 124.6339 115.66 119.6856 123.8632 121.1096 115.0272 118.0746 121.8824 120.043 123.1388 121.9969 114.8642 123.2622 117.2436 119.4941 124.0907 121.2484 114.6432 106.7649 106.809 113.4244 106.7722 111.3411 111.3517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 30 30 30 33 33 33 16 16 16 17 17 17 12 12 17 17 12 12 16 16 19 19 32 32 17 17 32 32 5 5 5 14 14 14 23 23 23 5 5 5 13 13 13 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 11 11 11 27 27 27 9 9 31 31 16 16 20 20 16 16 19 19 18 18 34 34 20 20 20 35 35 35 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 12 12 12 14 14 14 11 11 11 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 13 24 11 15 27 13 14 23 14 28 29 4 13 24 4 13 24 18 31 18 31 7 10 7 10 7 9 7 9 8 18 8 18 12 25 26 12 25 26 12 25 26 4 15 27 4 15 27 4 15 27 11 25 26 11 25 26 11 25 26 6 28 29 6 28 29 6 28 29 19 20 19 20 8 10 8 10 21 34 21 34 22 35 22 35 1 2 3 1 2 3 -131.6675 -8.9746 109.1847 -12.7495 108.6025 -132.9162 63.6486 176.309 -60.0549 179.631 -56.8468 60.2233 32.9028 -86.459 150.1962 -147.1078 93.5303 -29.8144 179.976 -1.681 -0.0133 178.3297 0.0491 -179.952 -179.9616 0.0373 179.9659 -0.033 -0.0346 179.9664 179.9206 0.0034 -0.0789 -179.9961 83.6281 -158.3404 -37.1362 -33.3904 84.6411 -154.1547 -156.1513 -38.1198 83.0844 -87.6613 154.2462 28.9407 29.2136 -88.8788 145.8157 152.0793 33.9869 -91.3187 26.8727 -90.1597 149.4407 147.3763 30.344 -90.0557 -89.3092 153.6584 33.2588 62.4037 -58.6539 -179.4566 179.5239 58.4663 -62.3364 -53.9994 -175.057 64.1404 -0.0184 -179.9886 -178.2991 1.7307 -179.8954 0.0229 0.0754 179.9936 29.9663 -149.9689 -150.0033 30.0615 -179.9579 1.658 -0.0242 -178.4082 179.9809 -59.5703 59.467 -1.539 118.9097 -122.0529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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= 65481 LenC2= 10728 LenP2D= 34383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.32D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00203 0.00463 0.00576 0.00774 0.01162 0.01182 0.01350 0.01487 0.01624 0.01664 0.01757 0.01794 0.01868 0.02095 0.02309 0.02735 0.03000 0.03019 0.03702 0.03866 0.04226 0.04431 0.05185 0.05383 0.05632 0.05749 0.06078 0.06141 0.06885 0.07130 0.07371 0.07815 0.08338 0.08870 0.09285 0.11056 0.11450 0.11913 0.13804 0.14909 0.15793 0.15964 0.16022 0.16115 0.16442 0.16648 0.17784 0.18639 0.20776 0.21328 0.22116 0.22414 0.22637 0.22777 0.23464 0.23976 0.24756 0.24960 0.25132 0.25367 0.25557 0.27025 0.27502 0.30024 0.30515 0.30696 0.31129 0.32222 0.33059 0.34014 0.34127 0.34208 0.34242 0.34306 0.34427 0.34622 0.35214 0.35326 0.36298 0.36835 0.37950 0.39657 0.40044 0.41587 0.42472 0.43362 0.43722 0.44930 0.45999 0.47943 0.49821 0.52095 0.52987 0.53416 0.56319 0.58759 0.87612 0.90965 RFO step: Lambda=-5.23021146D-07. 1 2 3 0.00233203 0.00000219 0.00000000 0.00000142 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 2.69429 2.71356 2.66713 2.73618 2.81609 2.77071 1.87163 2.77659 1.87070 2.38610 2.38590 2.86874 2.60975 2.67883 2.64242 2.70249 1.93791 2.93187 2.91167 2.09793 2.93796 2.08151 2.08636 2.08046 2.90499 2.08005 2.10031 2.09734 2.62221 2.06934 2.78824 2.76387 2.57766 2.07495 2.80296 2.06994 1.91382 1.91234 1.91490 2.11955 2.02514 2.13795 2.23414 2.02171 2.02731 1.97134 1.84999 1.92997 1.80423 1.94339 1.96004 1.89379 1.87462 1.90125 1.96096 1.86122 1.97040 1.81893 1.93135 1.97028 1.92582 1.93970 1.87829 1.81894 1.96115 1.83779 1.95947 1.95025 1.93026 1.88082 1.92499 1.94071 1.94005 1.88320 1.89405 2.14607 1.99598 2.14111 2.13199 2.16558 1.98557 2.07520 2.15535 2.05259 2.09260 2.20381 1.98677 2.20008 1.99684 2.08624 2.14425 2.15239 1.98653 1.82334 1.85899 1.96794 1.85492 1.94636 1.99975 -1.96567 0.15816 2.29772 -0.47075 1.65510 -2.52570 1.02829 2.99181 -1.16277 2.85573 -1.30684 0.79523 0.11633 -1.95372 2.16191 -2.99036 1.22278 -0.94477 3.13879 0.00488 -0.04000 3.10928 -0.01954 3.13166 -3.12582 0.02538 -3.12484 0.00694 0.00920 3.14098 3.12081 -0.02363 -0.01321 3.12554 1.50412 -2.70903 -0.60272 -0.48725 1.58278 -2.59409 -2.59525 -0.52522 1.58110 -1.49316 2.66306 0.48266 0.58411 -1.54285 2.55993 2.68077 0.55380 -1.62659 0.21529 -1.85852 2.34246 2.29658 0.22277 -1.85943 -1.88088 2.32850 0.24629 0.91129 -1.19993 3.00847 2.95501 0.84379 -1.23099 -1.13683 3.03514 0.96036 0.02038 -3.11054 -3.12952 0.02274 -3.13523 0.00942 -0.00367 3.14097 -0.04557 3.08840 3.10656 -0.04266 3.10754 -0.02840 -0.02607 3.12118 2.12710 -2.11108 -0.00317 -1.01966 1.02534 3.13326 0.00011 -0.00022 -0.00004 0.00000 0.00014 -0.00010 -0.00001 -0.00005 0.00000 -0.00007 0.00001 0.00001 -0.00001 0.00008 -0.00001 0.00003 0.00001 0.00004 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00000 0.00002 -0.00005 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 0.00009 -0.00001 -0.00003 0.00001 -0.00004 -0.00005 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00004 -0.00009 -0.00003 0.00006 0.00001 -0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00006 -0.00004 -0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00003 -0.00005 0.00001 0.00000 -0.00007 -0.00001 0.00003 -0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00007 0.00003 0.00004 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00136 -0.00115 -0.00080 2.69480 2.71238 2.66742 2.73616 2.81620 2.77054 1.87157 2.77646 1.87069 2.38603 2.38581 2.86873 2.60968 2.67902 2.64233 2.70255 1.93791 2.93190 2.91152 2.09792 2.93783 2.08151 2.08633 2.08043 2.90488 2.08008 2.10029 2.09737 2.62216 2.06933 2.78829 2.76376 2.57763 2.07496 2.80294 2.06996 1.91384 1.91227 1.91470 2.11932 2.02531 2.13798 2.23418 2.02183 2.02715 1.97119 1.84994 1.93003 1.80424 1.94351 1.96004 1.89377 1.87473 1.90111 1.96106 1.86103 1.97051 1.81879 1.93145 1.97014 1.92601 1.93967 1.87829 1.81909 1.96139 1.83780 1.95957 1.94996 1.93006 1.88068 1.92536 1.94065 1.94003 1.88316 1.89392 2.14614 1.99587 2.14115 2.13207 2.16561 1.98546 2.07511 2.15538 2.05265 2.09262 2.20374 1.98682 2.20005 1.99696 2.08616 2.14433 2.15219 1.98666 1.82341 1.85894 1.96751 1.85495 1.94697 1.99955 -1.96737 0.15664 2.29633 -0.46961 1.65659 -2.52431 1.02880 2.99224 -1.16235 2.85886 -1.30360 0.79852 0.11441 -1.95583 2.15972 -2.99150 1.22144 -0.94619 3.13959 0.00520 -0.04002 3.10878 -0.01990 3.13080 -3.12539 0.02531 -3.12512 0.00717 0.00896 3.14125 3.12083 -0.02389 -0.01322 3.12523 1.50344 -2.70951 -0.60320 -0.48781 1.58242 -2.59446 -2.59588 -0.52565 1.58066 -1.49326 2.66252 0.48254 0.58383 -1.54358 2.55962 2.68063 0.55323 -1.62675 0.21654 -1.85741 2.34345 2.29794 0.22399 -1.85833 -1.87960 2.32964 0.24732 0.90964 -1.20193 3.00665 2.95378 0.84221 -1.23239 -1.13851 3.03310 0.95850 0.02037 -3.11051 -3.12903 0.02329 -3.13540 0.00957 -0.00389 3.14107 -0.04425 3.09006 3.10793 -0.04094 3.10735 -0.02811 -0.02663 3.12110 2.12617 -2.11180 -0.00353 -1.02102 1.02419 3.13246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000033 0.009632 0.002332 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.010500e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 20 20 21 21 22 22 22 12 14 11 30 15 33 17 19 12 16 17 17 19 32 13 14 23 13 24 25 26 15 27 28 29 18 31 19 20 21 34 22 35 1.4258 1.436 1.4114 1.4479 1.4902 1.4662 0.9904 1.4693 0.9899 1.2627 1.2626 1.5181 1.381 1.4176 1.3983 1.4301 1.0255 1.5515 1.5408 1.1102 1.5547 1.1015 1.1041 1.1009 1.5373 1.1007 1.1114 1.1099 1.3876 1.095 1.4755 1.4626 1.364 1.098 1.4833 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 11 15 12 12 16 17 17 19 5 5 5 13 13 14 4 4 4 9 9 13 11 11 11 12 12 25 4 4 4 11 11 15 6 6 6 14 14 28 9 9 18 7 7 9 16 16 19 8 8 10 18 18 21 20 20 22 1 1 1 2 2 3 4 5 6 9 9 9 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 20 20 20 21 21 21 22 22 22 22 22 22 14 30 33 16 17 17 19 32 32 13 14 23 14 23 23 9 13 24 13 24 24 12 25 26 25 26 26 11 15 27 15 27 27 14 28 29 28 29 29 18 31 31 9 10 10 19 20 20 10 18 18 21 34 34 22 35 35 2 3 21 3 21 21 109.6538 109.5691 109.7159 121.4411 116.0319 122.4953 128.0069 115.8357 116.1562 112.9496 105.9963 110.5794 103.3745 111.348 112.3022 108.5061 107.4079 108.9333 112.3547 106.6399 112.8953 104.2168 110.658 112.8885 110.3414 111.1364 107.618 104.2177 112.3657 105.2974 112.2692 111.7411 110.596 107.7632 110.2938 111.1946 111.1564 107.8991 108.5209 122.9608 114.361 122.6767 122.1542 124.0789 113.7645 118.9002 123.4923 117.6048 119.8973 126.2688 113.8337 126.0551 114.4107 119.5327 122.8563 123.323 113.82 104.4699 106.5121 112.7546 106.279 111.5184 114.5772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 14 14 14 12 12 12 30 30 30 33 33 33 16 16 16 17 17 17 12 12 17 17 12 12 16 16 19 19 32 32 17 17 32 32 5 5 5 14 14 14 23 23 23 5 5 5 13 13 13 23 23 23 4 4 4 9 9 9 24 24 24 4 4 4 11 11 11 27 27 27 9 9 31 31 16 16 20 20 16 16 19 19 18 18 34 34 20 20 20 35 35 4 4 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 12 12 12 14 14 14 11 11 11 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 13 24 11 15 27 13 14 23 14 28 29 4 13 24 4 13 24 18 31 18 31 7 10 7 10 7 9 7 9 8 18 8 18 12 25 26 12 25 26 12 25 26 4 15 27 4 15 27 4 15 27 11 25 26 11 25 26 11 25 26 6 28 29 6 28 29 6 28 29 19 20 19 20 8 10 8 10 21 34 21 34 22 35 22 35 1 2 3 1 2 -112.6247 9.0619 131.6499 -26.9721 94.8301 -144.7117 58.9168 171.4182 -66.622 163.6214 -74.8765 45.5634 6.6651 -111.9401 123.8686 -171.3348 70.06 -54.1313 179.8393 0.2793 -2.2916 178.1484 -1.1194 179.4307 -179.0961 1.4539 -179.04 0.3978 0.5272 179.9649 178.809 -1.3537 -0.757 179.0803 86.1796 -155.2161 -34.5331 -27.9175 90.6868 -148.6302 -148.6971 -30.0928 90.5902 -85.5518 152.5822 27.6547 33.4669 -88.399 146.6734 153.5966 31.7306 -93.1969 12.3352 -106.4853 134.2131 131.5843 12.7639 -106.5377 -107.7663 133.4132 14.1116 52.213 -68.7508 172.3727 169.3095 48.3457 -70.5308 -65.1353 173.9009 55.0244 1.168 -178.2209 -179.3083 1.3029 -179.6352 0.5397 -0.2103 179.9646 -2.6107 176.9521 177.993 -2.4442 178.0489 -1.6269 -1.4935 178.8307 121.8737 -120.9561 -0.1816 -58.4224 58.7478 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 309.1340095999998 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1.262562 2.855262 1.430097 6.306467 4.373115 5.167494 5.918634 5.639171 2.466057 2.542266 1.475474 0.000000 3.511694 3.497821 2.813695 4.984623 7.757845 4.282543 5.623027 2.913397 3.786164 3.773686 6.582019 5.038787 5.961396 5.665692 4.988736 2.510865 4.360430 1.462575 2.513174 0.000000 2.422559 2.413406 2.435875 4.951042 7.753078 3.636183 6.530375 4.275764 4.412668 4.951103 6.630436 5.383251 6.318360 5.474710 4.672918 3.032044 5.291874 2.519544 3.808511 1.364038 0.000000 1.425759 1.435953 1.411382 6.313902 9.065306 4.609502 7.979606 5.195369 5.893413 6.268346 7.943410 6.842987 7.736636 6.720424 5.779587 4.513536 6.730246 3.882502 5.004337 2.501202 1.483264 0.000000 9.050156 8.177963 9.253739 3.349594 2.127569 4.090402 5.242648 7.954640 4.371600 6.298713 1.110177 3.386307 2.212148 2.214681 2.658657 4.932621 5.193316 6.113030 6.793284 7.011717 7.037582 8.273522 0.000000 8.047383 8.172698 8.386216 2.084405 3.420623 4.794934 2.638034 6.019896 2.115534 3.989219 3.132509 1.101490 2.227748 3.212265 4.295971 3.226494 2.681612 4.422274 4.795281 5.686696 6.088649 7.551628 4.151665 0.000000 8.356916 7.655104 8.157490 3.068715 3.425832 4.337701 3.060747 5.845146 2.556840 4.025676 2.198776 2.197584 1.104056 2.937575 3.199539 3.430081 2.974542 4.412834 4.716828 5.591841 6.052893 7.433416 2.405727 3.024549 0.000000 9.491278 9.076068 9.518229 3.260296 2.665504 5.393974 2.902710 6.887410 3.200404 4.732287 2.224366 2.205343 1.100933 3.365894 4.285696 4.408970 3.401757 5.529594 5.719600 6.830543 7.291067 8.733670 2.793212 2.393425 1.779544 0.000000 7.535533 7.160591 8.389287 2.073120 2.452256 2.727079 5.967878 8.069055 4.326667 6.662776 2.200464 3.239141 3.350612 1.100717 2.182935 4.449956 5.604017 5.766275 6.854915 6.391627 6.018535 7.161010 2.798838 3.836051 3.981868 4.148846 0.000000 6.561513 5.541567 6.582843 2.866253 4.138252 2.127664 5.008770 5.980085 3.234781 4.964379 2.739495 3.156358 2.928678 2.198124 1.111439 3.038847 4.320682 3.956442 4.919754 4.540180 4.480771 5.648917 2.713629 4.251950 2.552416 3.998574 3.109397 0.000000 7.171412 6.076429 7.580385 3.446721 3.912168 2.137709 6.490659 7.706511 4.734386 6.696909 2.864860 4.213688 3.852853 2.154922 1.109862 4.535097 5.929477 5.540911 6.641896 5.918130 5.506508 6.461880 2.591816 5.197635 3.801602 4.840102 2.462176 1.802986 0.000000 10.437088 9.988637 10.870862 3.790385 0.990423 5.690193 5.267915 9.040414 5.044142 7.003951 2.025700 3.625056 2.703553 3.276858 4.517983 5.980397 5.653250 7.291090 7.813115 8.395519 8.505895 9.854068 2.443248 3.735433 3.564141 2.463877 3.434458 4.757915 4.655221 0.000000 4.853253 4.756473 5.197225 2.209682 5.057746 2.302569 4.432876 4.604106 2.086611 3.816637 4.025323 2.641401 3.679630 2.972543 2.749881 1.095049 3.396922 2.182970 3.485049 2.801910 2.796552 4.225267 4.651255 3.416720 3.695117 4.643201 3.673561 2.661870 3.838815 5.780703 0.000000 7.996477 7.980893 7.117303 5.676422 7.478930 6.901086 2.555695 2.517535 3.281669 1.025497 6.520278 4.546585 5.078870 6.589776 6.643075 3.751034 2.063183 3.360877 2.095184 4.594048 5.844401 7.092831 7.021724 4.666248 4.662081 5.227504 7.580695 5.858913 7.607055 7.606509 4.841557 0.000000 4.908915 3.855555 5.515055 3.805152 5.621744 0.989932 6.946598 6.800841 4.730665 6.420741 4.559120 4.767515 5.085402 3.285213 2.029831 3.882028 6.026094 4.531866 5.896638 4.374317 3.573921 4.288654 4.650855 5.727638 4.958723 6.181593 3.540777 2.497773 2.334283 6.475715 2.984801 7.413113 0.000000 3.773529 3.777069 2.448694 6.026759 8.755601 5.322220 6.148190 2.502023 4.593249 4.032975 7.547851 5.954255 6.826181 6.711131 5.989602 3.441401 4.904918 2.161516 2.618641 1.098017 2.131378 2.725683 7.933398 6.557892 6.365349 7.638789 7.469916 5.448677 6.881506 9.348059 3.871738 4.671149 5.325426 0.000000 2.736610 2.722816 3.396651 4.169524 6.946956 2.697837 6.425242 4.989344 4.146635 5.204212 5.906516 4.842400 5.791182 4.623914 3.884570 2.819533 5.254099 2.839354 4.285762 2.168418 1.095365 2.170767 6.352485 5.567832 5.663430 6.803824 5.054108 3.915584 4.713821 7.760310 2.206010 6.176573 2.739265 3.127946 0.000000 0.3714889 0.1664810 0.1214914 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= 239 239 239 239 239 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 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= 65481 LenC2= 10626 LenP2D= 34043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.31D-03 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 -1248.28473509235 -1247.91425493218 0.370480160166 -1248.60113392161 -0.686878989426 -1248.71399563008 -0.112861708478 -1248.76719156003 -0.053195929947 -1248.77457577201 -0.007384211982 -1248.77541136194 -0.000835589928 -1248.77550289514 -0.000091533194 -1248.77551836342 -0.000015468286 -1248.77559662491 -0.000078261486 -1248.77559468594 0.000001938968 -1248.77559733043 -0.000002644490 -1248.77559729440 0.000000036027 -1248.77559736753 -0.000000073126 -1248.77559737320 -0.000000005673 -1248.77559737335 -0.000000000151 -1248.77559737338 -0.000000000030 -1248.77559737337 0.000000000010 -1248.77559737 18 1.245201540047e+03 -6.787429858632e+03 2.366991262031e+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. 1.79358284e+00 -1.19139741e+00 1.83734703e+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 9 9 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005646239 -0.043885076 0.020095904 -0.038040137 0.027138769 0.025713763 -0.020977021 -0.005835471 -0.050637597 -0.006286532 0.008191979 -0.019494835 0.018337336 -0.006505541 -0.025233606 -0.004565218 0.002169759 -0.028954403 0.037685014 0.011824996 0.002108415 -0.036239992 0.037460552 0.002563620 -0.031747834 0.017707086 -0.002151972 0.006513193 -0.004044029 0.000050354 -0.001062112 -0.007869890 0.012366621 0.026492820 0.005164965 -0.005375840 -0.007684471 0.003196435 0.015384061 -0.005759695 -0.016552994 0.001092386 0.011309751 -0.011623716 0.012542553 0.027949876 -0.017664530 0.001254341 -0.017333683 -0.005160340 -0.002526010 -0.004513043 0.032448314 0.002794139 0.001069963 -0.042710708 -0.006607413 -0.009542074 0.011870126 -0.006671626 0.004198231 -0.024389766 0.011251031 0.039428010 0.024275242 -0.001755866 -0.008758740 -0.006804593 0.007739671 0.000895362 0.009345635 -0.000115484 -0.006075042 0.002081571 0.002807908 0.003626581 0.001703539 0.002255213 0.003248091 -0.005024774 -0.000532213 0.000190127 0.011164841 0.012884904 0.008278688 -0.006335781 0.010910783 0.012721771 0.005268147 0.008707126 0.004473003 -0.008074509 -0.005261608 0.003552359 0.006988527 0.000442101 -0.015208429 -0.009396785 -0.002463935 -0.005125635 0.007304832 -0.000167253 0.003303242 -0.003426811 0.004984767 0.050637597 0.016218919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1248.81951499263 -1248.81960266143 -0.000087668807 -1248.81959969285 0.000002968581 -1248.81973696506 -0.000137272204 -1248.81973665232 0.000000312735 -1248.81973734838 -0.000000696058 -1248.81973754496 -0.000000196577 -1248.81973759061 -0.000000045651 -1248.81973759360 -0.000000002990 -1248.81973759398 -0.000000000385 -1248.81973759406 -0.000000000080 -1248.81973759403 0.000000000035 -1248.81973759 12 1.243387365939e+03 -6.738411936322e+03 2.344021276689e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.300614 -24.291824 -24.291501 -18.806932 -18.800099 -18.792874 -18.775742 -18.762376 -14.096238 -14.073555 -10.145324 -10.070613 -10.034969 -10.029677 -9.997864 -9.988503 -9.988083 -9.987511 -9.950703 -9.946597 -9.944055 -9.936176 -1.177092 -1.105220 -1.095246 -1.015925 -0.996716 -0.974081 -0.964791 -0.960065 -0.919184 -0.872345 -0.783223 -0.754559 -0.743031 -0.723244 -0.664767 -0.659572 -0.637643 -0.615684 -0.588318 -0.571003 -0.557918 -0.536741 -0.522324 -0.506865 -0.504367 -0.503775 -0.499833 -0.491826 -0.478898 -0.466059 -0.460172 -0.439731 -0.437928 -0.424032 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1.844791 2.028332 2.034898 2.286594 1.837528 2.081694 2.011715 2.262343 2.226778 2.385673 1.890966 1.752805 1.866419 2.169839 1.762065 2.572378 2.483538 2.115668 2.222534 1.936880 2.644814 2.100990 2.631500 2.123750 2.154068 2.067474 2.400721 2.550162 2.368770 2.661562 2.416134 2.512525 2.809538 2.818362 2.811800 2.809362 2.822168 3.009794 3.057133 2.874353 2.774431 2.712897 2.833679 2.895737 2.740898 2.956083 2.909245 3.274871 3.048777 2.895594 2.670113 3.092152 3.007402 3.455897 2.915271 2.998004 3.032906 3.002681 2.906564 2.904497 2.643336 2.971429 2.925128 2.908186 3.154326 3.349717 2.879762 2.858515 3.016069 2.947309 3.114654 3.279159 2.834892 3.044408 3.083918 3.098506 3.042171 3.127133 3.301382 3.311741 3.629685 3.344826 4.681703 5.109670 5.189153 4.940167 6.281649 5.189202 6.306349 6.434362 57.402233 57.396669 57.400732 57.412126 57.402339 57.397696 57.399789 57.393784 57.393665 57.373614 57.408194 57.392045 80.074724 80.073534 105.851443 105.848053 105.843935 105.843102 105.843379 135.444312 135.439851 135.432373 1.243387365939D+03 PT12894.300S 2017-07-30T15:26:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 F F F O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.153071 -0.142367 -0.142611 -0.232410 -0.406558 -0.411155 -0.227614 -0.213768 -0.147305 -0.393791 -0.171254 -0.048442 -0.583260 -0.046332 -0.402949 -0.165926 0.191509 0.153506 0.087714 -0.189104 -0.329541 0.322056 0.238640 0.298876 0.239203 0.288030 0.293381 0.186524 0.217036 0.347286 0.308420 0.368661 0.354732 0.281325 0.230558 0.00000 -18.79287 -18.77574 -18.76238 -14.09624 -14.07356 -10.14532 -10.07061 -10.03497 -10.02968 -9.99786 -9.98850 -9.98808 -9.98751 -9.95070 -9.94660 -9.94405 -9.93618 -1.17709 -1.10522 -1.09525 -1.01593 -0.99672 -0.97408 -0.96479 -0.96007 -0.91918 -0.87234 -0.78322 -0.75456 -0.74303 -0.72324 -0.66477 -0.65957 -0.63764 -0.61568 -0.58832 -0.57100 -0.55792 -0.53674 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.30061 -24.29182 -24.29150 -18.80693 -18.80010 -18.79287 -18.77574 -18.76238 -14.09624 -14.07356 -10.14532 -10.07061 -10.03497 -10.02968 -9.99786 -9.98850 -9.98808 -9.98751 -9.95070 -9.94660 -9.94405 -9.93618 -1.17709 -1.10522 -1.09525 -1.01593 -0.99672 -0.97408 -0.96479 -0.96007 -0.91918 -0.87234 -0.78322 -0.75456 -0.74303 -0.72324 -0.66477 -0.65957 -0.63764 -0.61568 -0.58832 -0.57100 -0.55792 -0.53674 -0.52232 -0.50687 -0.50437 -0.50377 -0.49983 -0.49183 -0.47890 -0.46606 -0.46017 -0.43973 -0.43793 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13104 0.86124 1.03100 0.91367 1.38738 1.36652 1.15117 0.48571 0.47809 0.36364 1.13104 0.86126 1.02993 0.91454 1.40966 1.20777 1.28700 0.50345 0.39592 0.44339 1.13102 0.86125 1.03122 0.90955 1.25446 1.27379 1.38298 0.40471 0.42393 0.48786 1.13241 0.85929 0.94888 0.91975 1.31058 0.93513 1.16237 0.46134 0.15768 0.36921 1.13236 0.85943 0.94690 0.91939 0.96443 1.26736 1.20406 0.21070 0.47825 0.44301 1.13235 0.85951 0.94284 0.92470 1.01933 1.28070 1.13665 0.26585 0.46585 0.42698 1.13252 0.85917 0.97276 0.86344 1.06080 1.24678 1.07216 0.25487 0.39917 0.39257 1.13253 0.85916 0.97531 0.86046 1.14758 1.19057 1.03426 0.32050 0.34925 0.37006 1.15923 0.83093 0.83007 0.71063 0.98041 0.98038 1.12024 0.07725 0.09122 0.40796 1.15920 0.83104 0.83090 0.73741 0.96872 1.00900 1.13725 0.03389 0.24695 0.45144 1.17446 0.81409 0.74150 0.57934 0.77432 0.87787 0.89157 0.02743 0.08943 0.15948 1.17452 0.81400 0.75614 0.54647 0.80824 0.76325 0.93411 0.04928 0.01421 0.14628 1.17429 0.81417 0.72896 0.62914 0.92421 0.87294 0.87829 0.27856 0.08959 0.15315 1.17448 0.81392 0.75167 0.54383 0.88145 0.84443 0.81773 0.02625 0.10010 0.08894 1.17440 0.81424 0.74213 0.63101 0.78004 0.94875 0.86149 0.06794 0.22431 0.13386 1.17439 0.81389 0.76395 0.53869 0.84772 0.98550 0.75168 -0.00843 0.14310 0.17697 1.17443 0.81440 0.79143 0.14167 0.87188 0.84179 0.79940 0.03282 0.18020 0.16020 1.17423 0.81400 0.74391 0.45036 0.91031 0.88552 0.85194 -0.15192 -0.11924 0.23218 1.17453 0.81395 0.78954 0.24778 0.81862 0.91143 0.76092 0.07867 0.13869 0.16781 1.17442 0.81394 0.75847 0.56949 0.93097 0.93069 0.73442 0.10950 -0.00066 0.19547 1.17425 0.81417 0.74679 0.51880 0.87198 0.93741 0.84436 0.07095 0.09841 0.24535 1.17492 0.81375 0.81984 0.32563 0.87498 0.70954 0.68996 0.09630 0.09091 0.08235 0.51514 0.26574 0.51360 0.19509 0.50983 0.25089 0.50840 0.20437 0.51046 0.19851 0.51597 0.27244 0.51250 0.26286 0.48758 0.16867 0.49786 0.16405 0.48044 0.15307 0.48434 0.14853 0.50370 0.20833 0.50910 0.21246 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 F F F O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.169483 -0.183962 -0.160767 -0.256647 -0.425907 -0.454754 -0.254249 -0.239673 -0.188321 -0.405811 -0.129480 -0.006500 -0.543296 -0.042800 -0.378174 -0.187451 0.191788 0.208697 0.098068 -0.216726 -0.322478 0.321813 0.219125 0.291315 0.239283 0.287226 0.291039 0.211591 0.224640 0.343755 0.338097 0.366492 0.367136 0.287971 0.278439 0.00000 2.87334177e+00 -9.89092943e-01 1.67668458e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3033 -2.5140 4.2617 8.8216 -144.3373 -133.2084 -126.2535 -3.6629 8.9315 -12.3059 -9.7376 1.3913 8.3463 -3.6629 8.9315 -12.3059 190.0008 -11.0623 14.2137 7.9141 10.8084 49.8652 12.2931 10.3971 22.2747 -10.1786 -6340.1746 -2898.1891 -427.9801 -164.8576 -118.1066 83.5509 -123.7632 -249.8477 -73.9007 -1869.6701 -1145.5042 -552.4874 -129.5223 -42.2759 -5.7414 0 -1248.8197376 4.908E-9 5.942E-5 -7.2396376,1.0343951,6.2052425,-2.7232569,6.6403678,-9.1491059 C01 [X(C12H13F3N2O5)] 2.8733418 -0.9890929 1.6766846 @ 0.000009993 -0.000038821 -0.000109035 -0.000000355 0.000167045 -0.000136284 0.000028760 -0.000034411 0.000008851 0.000005463 0.000088172 -0.000104999 -0.000077300 0.000030298 0.000035355 0.000072122 -0.000046314 -0.000001480 -0.000064905 -0.000017152 -0.000020458 -0.000014410 0.000000089 0.000001148 -0.000021910 -0.000020963 0.000023382 0.000035020 -0.000030931 0.000013590 0.000102179 -0.000072108 -0.000050913 -0.000004105 -0.000099851 0.000025276 -0.000103492 0.000057758 -0.000050775 -0.000033457 0.000042492 0.000099524 -0.000020342 0.000001137 -0.000005675 0.000061030 0.000027217 0.000020345 0.000101494 0.000100781 0.000031250 -0.000065890 -0.000082128 -0.000049781 -0.000012660 0.000044709 -0.000042338 0.000047248 0.000015391 0.000070691 0.000000911 -0.000035519 -0.000115190 -0.000066142 -0.000112577 0.000325885 -0.000004876 -0.000011364 0.000002111 -0.000024185 -0.000000874 -0.000019279 0.000044291 0.000020547 0.000008413 0.000005834 0.000008767 0.000011176 0.000002675 -0.000028821 0.000025111 0.000027858 -0.000040573 0.000038847 0.000013889 -0.000009963 0.000010946 -0.000013876 0.000000247 0.000011681 -0.000026950 -0.000004687 -0.000045781 -0.000011125 0.000013462 -0.000013463 -0.000007457 0.000031247 0.000014504 -0.000011164 0.000009494 -0.000031428 0.000025835 0.000028205 0.000018791 309.1340095999998 AuxInfo=1/0/N:20,21,13,16,15,18,11,14,12,19,17,22,1,2,3,10,9,6,5,8,7,4/E:(13,14,15)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,20.1,21.1/rA:35FFFOOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s9;s11s12;s4s11;s6s14;s9;s7s9s10;s16;s8s10s18;s18;s20;s1s2s3s21;s11;s12;s13;s13;s14;s15;s15;s5;s16;s10;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000149466 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H13F3N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.1340095999998 0 1 AuxInfo=1/0/N:20,21,13,16,15,18,11,14,12,19,17,22,1,2,3,10,9,6,5,8,7,4/E:(13,14,15)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,20.1,21.1/rA:35FFFOOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s9;s11s12;s4s11;s6s14;s9;s7s9s10;s16;s8s10s18;s18;s20;s1s2s3s21;s11;s12;s13;s13;s14;s15;s15;s5;s16;s10;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2986.inp" -scrdir="/scratch/" chk=000149466-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 000149466 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 19 19 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000323 0.000085 0.079263 0.025119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.076536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1902.1835981691 246 580 246 83 83 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 0 309.1340095999998 AuxInfo=1/0/N:20,21,13,16,15,18,11,14,12,19,17,22,1,2,3,10,9,6,5,8,7,4/E:(13,14,15)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,20.1,21.1/rA:35FFFOOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s9;s11s12;s4s11;s6s14;s9;s7s9s10;s16;s8s10s18;s18;s20;s1s2s3s21;s11;s12;s13;s13;s14;s15;s15;s5;s16;s10;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262274 0.000000 2.273466 2.278195 0.000000 6.763824 6.689905 7.378533 0.000000 9.589715 9.178261 10.142317 3.016199 0.000000 5.158123 4.460954 5.846326 2.830130 4.814133 0.000000 8.769017 8.696720 8.422801 4.184892 5.283011 6.210701 0.000000 6.161507 6.179443 4.887244 6.284056 8.678944 6.549530 4.682236 0.000000 6.634586 6.542272 6.564617 2.407570 4.626640 3.989622 2.347135 4.114807 0.000000 7.159535 7.128939 6.437562 4.759017 6.770899 5.893862 2.351223 2.332213 2.358464 0.000000 8.617752 8.014725 8.954310 2.392206 1.466199 3.809723 4.606460 7.526171 3.654009 5.761503 0.000000 7.456387 7.339147 7.706422 1.447927 3.177749 3.875923 2.771655 5.631744 1.518075 3.741358 2.451317 0.000000 8.505244 8.019829 8.573805 2.420851 2.516104 4.311154 3.079839 6.373806 2.552836 4.408815 1.551476 1.554703 0.000000 7.268137 6.783659 7.847734 1.490211 2.401851 2.429035 5.043739 7.135575 3.392042 5.683933 1.540791 2.401802 2.426322 0.000000 6.492369 5.617353 6.884365 2.515410 3.735994 1.469308 5.594869 6.743160 3.688879 5.701157 2.555854 3.281979 3.216138 1.537256 0.000000 5.277186 5.199257 5.230251 2.709086 5.398660 3.280343 3.606511 3.654377 1.381022 2.725591 4.315094 2.529610 3.567813 3.598587 3.447442 0.000000 7.543930 7.479363 7.161079 3.704672 5.456182 5.349731 1.262669 3.654070 1.417574 1.398308 4.558882 2.490572 3.146731 4.640230 4.945919 2.453613 0.000000 4.792024 4.755069 4.270559 4.091084 6.750362 4.173497 4.160631 2.444412 2.432674 2.434644 5.603265 3.823756 4.756338 4.916080 4.515554 1.387613 2.898093 0.000000 5.945735 5.932110 5.047817 5.038778 7.431598 5.527089 3.693070 1.262562 2.855262 1.430097 6.306467 4.373115 5.167495 5.918634 5.639171 2.466057 2.542266 1.475474 0.000000 3.511693 3.497821 2.813695 4.984622 7.757844 4.282543 5.623027 2.913397 3.786163 3.773686 6.582018 5.038787 5.961396 5.665692 4.988735 2.510864 4.360431 1.462575 2.513175 0.000000 2.422559 2.413406 2.435875 4.951042 7.753078 3.636184 6.530375 4.275764 4.412668 4.951103 6.630436 5.383251 6.318361 5.474711 4.672919 3.032044 5.291874 2.519544 3.808511 1.364037 0.000000 1.425759 1.435952 1.411382 6.313902 9.065306 4.609503 7.979607 5.195369 5.893414 6.268346 7.943411 6.842988 7.736637 6.720424 5.779588 4.513537 6.730247 3.882502 5.004338 2.501203 1.483265 0.000000 9.050155 8.177962 9.253739 3.349594 2.127569 4.090401 5.242648 7.954640 4.371600 6.298713 1.110177 3.386307 2.212147 2.214681 2.658657 4.932620 5.193316 6.113030 6.793284 7.011716 7.037582 8.273522 0.000000 8.047383 8.172698 8.386217 2.084405 3.420623 4.794933 2.638035 6.019896 2.115535 3.989219 3.132509 1.101490 2.227748 3.212264 4.295971 3.226494 2.681612 4.422274 4.795282 5.686696 6.088649 7.551629 4.151665 0.000000 8.356916 7.655104 8.157491 3.068715 3.425832 4.337700 3.060747 5.845146 2.556840 4.025677 2.198775 2.197584 1.104055 2.937574 3.199539 3.430081 2.974542 4.412834 4.716828 5.591841 6.052894 7.433417 2.405726 3.024549 0.000000 9.491278 9.076069 9.518230 3.260297 2.665504 5.393974 2.902710 6.887410 3.200404 4.732287 2.224366 2.205343 1.100934 3.365894 4.285696 4.408970 3.401757 5.529595 5.719600 6.830543 7.291067 8.733671 2.793212 2.393425 1.779544 0.000000 7.535533 7.160591 8.389288 2.073120 2.452255 2.727078 5.967878 8.069055 4.326667 6.662776 2.200464 3.239141 3.350612 1.100717 2.182934 4.449955 5.604017 5.766274 6.854915 6.391627 6.018535 7.161010 2.798838 3.836051 3.981867 4.148847 0.000000 6.561513 5.541568 6.582844 2.866252 4.138251 2.127664 5.008770 5.980085 3.234781 4.964379 2.739494 3.156357 2.928678 2.198124 1.111439 3.038846 4.320682 3.956441 4.919754 4.540179 4.480772 5.648917 2.713628 4.251950 2.552416 3.998574 3.109396 0.000000 7.171411 6.076429 7.580386 3.446720 3.912167 2.137708 6.490659 7.706510 4.734386 6.696909 2.864860 4.213688 3.852852 2.154922 1.109862 4.535096 5.929477 5.540910 6.641896 5.918129 5.506508 6.461880 2.591815 5.197635 3.801602 4.840102 2.462176 1.802986 0.000000 10.437087 9.988637 10.870862 3.790385 0.990423 5.690192 5.267915 9.040413 5.044142 7.003951 2.025700 3.625056 2.703552 3.276858 4.517983 5.980396 5.653250 7.291090 7.813114 8.395518 8.505895 9.854068 2.443248 3.735432 3.564140 2.463877 3.434458 4.757914 4.655221 0.000000 4.853253 4.756474 5.197225 2.209681 5.057745 2.302569 4.432876 4.604105 2.086610 3.816637 4.025323 2.641401 3.679630 2.972543 2.749881 1.095048 3.396922 2.182969 3.485049 2.801909 2.796552 4.225268 4.651255 3.416720 3.695117 4.643201 3.673561 2.661869 3.838814 5.780702 0.000000 7.996477 7.980893 7.117303 5.676422 7.478930 6.901086 2.555695 2.517535 3.281668 1.025497 6.520278 4.546585 5.078871 6.589776 6.643074 3.751034 2.063183 3.360877 2.095184 4.594048 5.844401 7.092832 7.021723 4.666248 4.662081 5.227504 7.580694 5.858912 7.607054 7.606509 4.841557 0.000000 4.908915 3.855554 5.515055 3.805151 5.621744 0.989932 6.946599 6.800841 4.730665 6.420741 4.559121 4.767516 5.085402 3.285213 2.029832 3.882027 6.026094 4.531866 5.896638 4.374316 3.573921 4.288653 4.650855 5.727638 4.958723 6.181594 3.540778 2.497773 2.334283 6.475715 2.984801 7.413112 0.000000 3.773528 3.777068 2.448693 6.026759 8.755600 5.322220 6.148191 2.502024 4.593249 4.032975 7.547851 5.954255 6.826181 6.711131 5.989602 3.441401 4.904918 2.161516 2.618642 1.098017 2.131377 2.725683 7.933398 6.557893 6.365350 7.638789 7.469916 5.448677 6.881506 9.348059 3.871738 4.671149 5.325426 0.000000 2.736609 2.722816 3.396651 4.169524 6.946955 2.697838 6.425242 4.989343 4.146635 5.204211 5.906516 4.842400 5.791182 4.623914 3.884570 2.819533 5.254099 2.839353 4.285762 2.168418 1.095365 2.170767 6.352485 5.567832 5.663430 6.803824 5.054108 3.915584 4.713821 7.760310 2.206010 6.176572 2.739265 3.127945 0.000000 C12H13F3N2O5 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 0 309.1340095999998 AuxInfo=1/0/N:20,21,13,16,15,18,11,14,12,19,17,22,1,2,3,10,9,6,5,8,7,4/E:(13,14,15)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,20.1,21.1/rA:35FFFOOOO1O1NNCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s9;s11s12;s4s11;s6s14;s9;s7s9s10;s16;s8s10s18;s18;s20;s1s2s3s21;s11;s12;s13;s13;s14;s15;s15;s5;s16;s10;s6;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3714889 0.1664810 0.1214914 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= 65481 LenC2= 10626 LenP2D= 34043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.31D-03 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 -1248.33428755948 -1248.36918990646 -0.034902346984 -1248.39826508433 -0.029075177863 -1246.02224013130 2.376024953029 -1248.59385344606 -2.571613314763 -1248.62912304756 -0.035269601499 -1248.74401774747 -0.114894699906 -1248.81447539596 -0.070457648495 -1248.81791810155 -0.003442705588 -1248.81950431959 -0.001586218039 -1248.81965137001 -0.000147050426 -1248.81968323260 -0.000031862586 -1248.81966356248 0.000019670118 -1248.81966275186 0.000000810620 -1248.81966431207 -0.000001560204 -1248.81966433758 -0.000000025510 -1248.81966444566 -0.000000108085 -1248.81966445727 -0.000000011609 -1248.81966445808 -0.000000000806 -1248.81966445810 -0.000000000028 -1248.81966445810 0.000000000007 -1248.81966446 21 1.243387872812e+03 -6.738412708166e+03 2.344021572727e+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= 1.35D-14 1.00D-09 XBig12= 6.14D+02 2.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.96D+02 2.85D+00. 105 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 8.09D-01 8.61D-02. 105 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 7.83D-04 2.94D-03. 90 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.33D-07 2.90D-05. 15 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.42D-11 2.79D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.28D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 528 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.809 -14.481 180.811 -5.560 -6.060 97.833 453.796 -36.364 334.658 -24.127 -28.808 173.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3182.400S 2017-07-30T15:39:41.000+02:00 -24.30061 -24.29183 -24.29150 -18.80692 -18.80010 -18.79287 -18.77574 -18.76238 -14.09624 -14.07354 -10.14532 -10.07061 -10.03496 -10.02967 -9.99786 -9.98849 -9.98808 -9.98751 -9.95069 -9.94659 -9.94404 -9.93617 -1.17709 -1.10522 -1.09525 -1.01592 -0.99671 -0.97408 -0.96479 -0.96006 -0.91918 -0.87234 -0.78322 -0.75455 -0.74303 -0.72324 -0.66477 -0.65957 -0.63764 -0.61568 -0.58832 -0.57100 -0.55792 -0.53674 -0.52232 -0.50686 -0.50437 -0.50377 -0.49983 -0.49182 -0.47890 -0.46606 -0.46017 -0.43973 -0.43792 -0.42403 -0.41755 -0.40866 -0.40043 -0.38924 -0.38285 -0.38093 -0.37938 -0.37842 -0.36882 -0.36325 -0.35583 -0.35242 -0.35028 -0.34294 -0.33725 -0.33430 -0.32875 -0.31656 -0.30524 -0.29140 -0.26661 -0.26525 -0.26299 -0.25689 -0.25156 -0.23211 -0.21966 -0.11346 -0.07425 -0.03897 -0.00793 0.01064 0.02641 0.03101 0.03709 0.04864 0.05289 0.05584 0.06278 0.07057 0.07354 0.08484 0.08636 0.09065 0.09773 0.10379 0.11566 0.11641 0.12371 0.13581 0.13984 0.14217 0.16668 0.16887 0.17401 0.18619 0.19088 0.19831 0.20369 0.20892 0.21848 0.22927 0.23760 0.25104 0.25513 0.26526 0.26886 0.27630 0.27871 0.28322 0.29144 0.29249 0.29792 0.31042 0.31249 0.32323 0.32751 0.33447 0.34329 0.34649 0.35033 0.36757 0.37385 0.38461 0.38931 0.40324 0.40573 0.41016 0.41488 0.42801 0.43663 0.43990 0.45476 0.45729 0.46203 0.48728 0.48902 0.50122 0.51134 0.53037 0.54425 0.57069 0.58177 0.60198 0.61775 0.63851 0.64219 0.66028 0.67788 0.70768 0.72205 0.75078 0.75713 0.75898 0.76345 0.77015 0.77531 0.78545 0.79083 0.80387 0.80638 0.81240 0.83537 0.84662 0.85516 0.87164 0.87876 0.89576 0.90767 0.91769 0.92689 0.94948 0.95154 0.95632 0.97209 0.98366 0.98645 1.02336 1.02849 1.03098 1.04049 1.07544 1.08081 1.08887 1.09219 1.11081 1.12880 1.14194 1.14474 1.17383 1.17961 1.20150 1.22446 1.26602 1.30173 1.32733 1.37279 1.38989 1.48574 1.51605 1.64864 1.66502 1.68573 1.72126 1.75964 1.78429 1.83600 2.17989 22.23882 22.35523 22.37226 22.40483 22.48276 22.51479 22.53305 22.57601 22.58419 22.61530 22.67533 22.72820 31.43378 31.47615 41.44452 41.49630 41.51683 41.53531 41.54249 52.89794 52.92629 53.06273 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 F F F O O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.169478 -0.183957 -0.160777 -0.256710 -0.425941 -0.454771 -0.254261 -0.239708 -0.188075 -0.405834 -0.129515 -0.006433 -0.543275 -0.042442 -0.378305 -0.187766 0.191765 0.208716 0.098124 -0.216815 -0.322408 0.321798 0.219102 0.291277 0.239251 0.287205 0.290978 0.211594 0.224638 0.343756 0.338201 0.366490 0.367145 0.288015 0.278417 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 22 F F F O O O O O N N C C C C C C C C C C C C -0.169478 -0.183957 -0.160777 -0.256710 -0.082184 -0.087626 -0.254261 -0.239708 -0.188075 -0.039345 0.089587 0.284844 -0.016819 0.248536 0.057927 0.150435 0.191765 0.208716 0.098124 0.071200 -0.043991 0.321798 0.00000 -2.97388593e+00 -9.94274160e-01 -1.48742331e+00 2.35809171e+02 -1.44811604e+01 1.80811407e+02 -5.56030376e+00 -6.06005981e+00 9.78327221e+01 -8.2019 -0.0005 -0.0004 0.0002 3.1534 8.9576 26.6535 27.5090 39.0106 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6454 27.3967 38.9795 55.2793 61.4327 80.8624 97.3494 109.5254 128.6728 154.4952 168.2558 175.4084 194.5752 212.4919 233.0650 256.9938 289.3875 298.1577 307.0339 325.3977 331.4197 362.1934 380.5496 400.7736 413.3884 429.0231 458.3169 490.9492 505.1243 509.0660 521.7590 554.1294 597.2613 630.0471 675.3990 707.7092 720.5198 727.7722 743.3382 763.0073 785.5181 802.6727 804.8423 857.1763 859.1827 871.8542 932.6926 946.4491 961.3164 966.4829 975.8637 983.8561 1014.6123 1018.5173 1035.2986 1046.6656 1050.5144 1073.8904 1092.3519 1119.7076 1163.4897 1177.9414 1201.2395 1204.4555 1231.7462 1234.5103 1253.0612 1258.8797 1277.6704 1288.5076 1296.5890 1307.4393 1317.2610 1336.9724 1350.3408 1372.4123 1376.3597 1383.4842 1411.9657 1423.0884 1457.0841 1471.9019 1599.3899 1632.5458 1652.8396 1665.2958 2942.1077 2974.8896 3004.4608 3035.5409 3073.0421 3100.5254 3109.0513 3131.1884 3138.4000 3148.5634 3522.0953 3567.7654 3576.6133 13.5563 5.4024 7.2801 8.4626 8.6553 4.8564 5.6313 4.6207 7.2285 3.7272 4.8516 7.0651 4.0668 5.6249 9.0292 4.6903 1.8708 1.1673 2.1988 4.0219 5.3731 5.2273 9.7365 8.7840 7.8775 4.1290 2.8447 7.0843 3.5382 6.8471 8.6324 5.6252 9.2018 5.2339 4.4759 2.5341 5.2348 3.8862 8.0559 4.5820 2.4010 3.7988 5.5148 2.2174 2.9958 3.4752 2.9812 2.5240 3.4375 3.4834 2.1022 1.9925 6.6134 1.2154 3.8537 3.3232 2.5999 2.6472 3.0096 5.1861 1.2717 1.2671 1.1586 3.9177 1.2613 4.4581 1.2163 1.3221 1.6506 1.4579 1.4834 1.5366 1.6506 1.2374 1.5019 1.6729 2.0922 1.5212 1.4843 3.9217 1.0897 1.0776 5.1048 11.5175 5.7296 6.0499 1.0582 1.0854 1.1028 1.0647 1.0887 1.0890 1.1011 1.0936 1.0943 1.0892 1.0771 1.0664 1.0669 0.0057 0.0024 0.0065 0.0152 0.0192 0.0187 0.0314 0.0327 0.0705 0.0524 0.0809 0.1281 0.0907 0.1496 0.2890 0.1825 0.0923 0.0611 0.1221 0.2509 0.3477 0.4040 0.8308 0.8313 0.7932 0.4478 0.3521 1.0060 0.5319 1.0455 1.3846 1.0177 1.9340 1.2241 1.2030 0.7478 1.6012 1.2127 2.6226 1.5717 0.8729 1.4420 2.1047 0.9599 1.3030 1.5564 1.5280 1.3321 1.8717 1.9171 1.1795 1.1364 4.0112 0.7428 2.4337 2.1450 1.6905 1.7987 2.1158 3.8309 1.0143 1.0359 0.9850 3.3486 1.1275 4.0030 1.1253 1.2344 1.5876 1.4261 1.4693 1.5475 1.6875 1.3031 1.6135 1.8565 2.3351 1.7155 1.7434 4.6794 1.3631 1.3755 7.6937 18.0858 9.2223 9.8851 5.3969 5.6596 5.8651 5.7804 6.0574 6.1679 6.2709 6.3174 6.3502 6.3616 7.8721 7.9974 8.0409 0.4701 2.0184 1.7734 1.5014 2.3820 0.4751 3.2410 1.8813 1.6383 14.3992 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