Gaussian 09 GINC-KIMIK2070 CBGUSER 000226345 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 288.1675999999998 0 1 AuxInfo=1/0/N:21,22,12,15,16,19,11,14,8,10,17,20,13,18,7,9,5,6,1,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:38OOO1OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s3s7;s9;s8;s8;s2s11;s10;s10;s12;s5s13s16;s4s14;s15;s6s18s19;s2;s4;s7;s11;s12;s14;s15;s16;s19;s1;s5;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5323.inp" -scrdir="/scratch/" chk=000226345.chk nprocshared=4 mem=3800MB #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 000226345 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R37 R38 R39 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 18 19 19 21 21 21 22 22 22 7 30 13 21 9 18 22 17 31 20 35 8 9 23 11 12 10 14 15 13 24 16 25 17 18 26 19 27 17 28 20 20 29 32 33 34 36 37 38 1.4245 0.9726 1.3624 1.4262 1.2476 1.3622 1.4263 1.3623 0.9726 1.3622 0.9727 1.5119 1.5444 1.0952 1.3847 1.3847 1.4544 1.3948 1.3949 1.3948 1.0867 1.3948 1.0861 1.3947 1.3948 1.0856 1.3948 1.087 1.395 1.0865 1.3949 1.3949 1.0867 1.0946 1.0947 1.0935 1.0946 1.0947 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 18 17 20 1 1 1 8 8 9 7 7 11 3 3 7 9 9 14 8 8 13 8 8 16 2 2 11 10 10 18 10 10 19 12 12 17 5 5 13 4 4 14 15 15 20 6 6 18 2 2 2 32 32 33 4 4 4 36 36 37 1 2 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 30 21 22 31 35 8 9 23 9 23 23 11 12 12 7 10 10 14 15 15 13 24 24 16 25 25 11 17 17 18 26 26 19 27 27 17 28 28 13 16 16 14 20 20 20 29 29 18 19 19 32 33 34 33 34 34 36 37 38 37 38 38 107.4549 117.02 117.026 108.5324 109.002 109.3828 109.2997 105.3107 113.1715 110.9614 108.4057 119.268 119.257 121.475 119.1484 120.1225 120.729 120.0201 119.9803 119.9996 119.2596 121.0319 119.7083 119.2688 121.4296 119.3016 119.4558 120.5442 120.0 120.0063 121.7644 118.2178 119.9994 121.083 118.9168 119.9878 119.6414 120.3709 120.5585 119.4327 120.0088 119.4605 120.5485 119.991 119.9982 119.2443 120.7575 120.549 119.4455 120.0055 110.8159 110.3882 108.2605 110.0207 108.6448 108.6464 110.6277 110.4862 108.2692 110.0783 108.6541 108.6625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 21 21 13 13 13 22 22 18 18 18 31 31 35 35 1 1 9 9 23 23 1 1 8 8 23 23 7 7 12 12 7 7 11 11 3 3 7 7 9 9 15 15 9 9 14 14 8 8 24 24 8 8 25 25 2 2 11 11 10 10 26 26 10 10 27 27 12 12 28 28 4 4 14 14 15 15 29 29 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 13 13 21 21 21 18 18 22 22 22 17 17 20 20 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 8 9 23 11 17 32 33 34 14 20 36 37 38 13 16 18 19 11 12 11 12 11 12 3 10 3 10 3 10 13 24 13 24 16 25 16 25 14 15 14 15 18 26 18 26 19 27 19 27 2 17 2 17 17 28 17 28 5 16 5 16 4 20 4 20 20 29 20 29 5 13 5 13 6 19 6 19 6 18 6 18 172.2606 -63.3254 52.9526 89.9518 -90.0019 58.9877 -63.1561 178.0399 90.0061 -90.0046 60.8072 -61.3486 179.7656 -2.5163 177.5007 179.9446 -0.0799 63.2851 -116.6556 -58.835 121.2243 179.0408 -0.8999 -5.7113 174.4038 116.4551 -63.4297 -120.0036 60.1115 -179.9551 -0.1417 -0.0158 179.7976 179.9447 -0.022 0.0054 -179.9614 150.1143 -29.8882 -30.002 149.9955 179.9999 -1.2558 0.0024 178.7467 179.9982 -0.3204 -0.0043 179.6772 -179.9406 0.0134 0.2435 -179.8026 0.0075 179.9729 179.9749 -0.0597 -0.0302 179.9526 -179.9836 -0.0008 179.9901 0.0008 1.2017 -178.7876 0.0031 179.9234 -179.6852 0.2351 179.9733 -0.0097 0.0082 -179.9748 -0.0157 -179.9912 179.9735 -0.0019 -179.9757 0.0 0.1052 -179.9191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11889 LenP2D= 37807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.10D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00317 0.00525 0.00628 0.01182 0.01207 0.01617 0.01655 0.01757 0.01942 0.01993 0.02127 0.02153 0.02158 0.02158 0.02159 0.02160 0.02167 0.02173 0.02183 0.02193 0.02203 0.02226 0.02252 0.02275 0.02294 0.02415 0.02508 0.03422 0.06281 0.06923 0.08372 0.10126 0.10222 0.10646 0.10822 0.14684 0.15624 0.15878 0.15927 0.15997 0.15999 0.16008 0.16016 0.16043 0.16061 0.16170 0.16341 0.16511 0.16833 0.17196 0.18327 0.20239 0.21559 0.22390 0.22788 0.23355 0.23566 0.24064 0.24610 0.24749 0.24889 0.25030 0.25142 0.25253 0.25589 0.28622 0.29053 0.31323 0.33313 0.33541 0.34018 0.34288 0.34297 0.34390 0.34436 0.34657 0.35105 0.35187 0.35214 0.35224 0.35365 0.35428 0.36167 0.38468 0.40595 0.41742 0.42384 0.43090 0.43441 0.43581 0.44336 0.46318 0.46492 0.46656 0.46874 0.47098 0.47678 0.48361 0.50348 0.51359 0.52283 0.52706 0.52983 0.53192 0.53943 0.58303 0.80585 RFO step: Lambda=-6.28428821D-08. 1 2 3 0.00131294 0.00000144 0.00000000 0.00000131 0.00000003 0.00000003 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 R37 R38 R39 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 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 2.75793 1.89426 2.66775 2.76685 2.41056 2.64667 2.79771 2.64097 1.87940 2.64767 1.87070 2.89345 2.93665 2.09211 2.68536 2.66848 2.80085 2.68425 2.68776 2.65209 2.06879 2.67296 2.07239 2.69643 2.66061 2.06463 2.65093 2.06701 2.65391 2.06676 2.69996 2.67862 2.07533 2.09135 2.09105 2.07816 2.08150 2.09132 2.07882 1.84730 2.05235 2.06378 1.88846 1.93533 1.94465 1.89353 1.87463 1.92999 1.90610 1.91400 2.08281 2.11228 2.08765 2.03750 2.12385 2.12179 2.13825 2.06897 2.07592 2.08492 2.08718 2.11101 2.11000 2.09188 2.08107 2.20844 1.96672 2.10802 2.12103 2.12484 2.03723 2.09749 2.06957 2.11610 2.08682 2.12312 2.07320 2.09262 2.10163 2.08890 2.03834 2.16897 2.07317 2.10454 2.09529 2.08321 2.05798 2.13112 2.09394 1.93562 1.93469 1.84159 1.91496 1.91750 1.91838 1.93957 1.92319 1.82539 1.92395 1.93228 1.91737 -1.89352 0.23511 2.30283 -0.03806 3.10278 1.08467 -1.04701 -3.12305 2.32140 -0.90026 1.12239 -1.01549 -3.07520 -0.01198 3.12072 -3.09067 0.03305 1.11866 -1.99092 -0.98874 2.18487 -3.09646 0.07715 -0.27381 2.87779 1.86375 -1.26783 -2.31644 0.83517 -3.11706 0.01097 -0.00703 3.12100 3.11727 -0.00052 0.00778 -3.11001 3.13421 0.00311 -0.01789 3.13419 -3.12382 0.03167 0.00724 -3.12045 3.12239 -0.01222 -0.00910 3.13948 3.13946 -0.00133 0.01162 -3.12917 -0.00002 -3.13138 3.11791 -0.01344 0.00096 -3.13180 -3.14133 0.00909 3.07543 0.00932 -0.07940 3.13768 -0.00578 -3.12909 3.12864 0.00533 -3.14106 -0.00834 -0.00941 3.12331 0.03992 -3.08419 3.09996 -0.02416 -3.10072 0.02264 0.02271 -3.13712 0.00005 0.00000 -0.00001 0.00003 -0.00006 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00008 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 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-0.00206 -0.00222 -0.00216 -0.00031 -0.00013 -0.00029 -0.00028 0.00092 0.00110 0.00064 0.00083 0.00054 0.00073 -0.00034 -0.00034 -0.00007 -0.00007 -0.00004 -0.00004 0.00014 0.00001 -0.00004 -0.00017 -0.00020 -0.00036 -0.00002 -0.00017 0.00005 0.00003 0.00005 0.00002 -0.00003 -0.00008 -0.00001 -0.00006 0.00008 0.00002 0.00006 0.00000 -0.00025 0.00005 -0.00012 0.00018 0.00007 -0.00001 0.00023 0.00014 0.00044 0.00026 0.00018 0.00000 -0.00022 -0.00009 -0.00017 -0.00004 -0.00001 0.00002 0.00006 0.00008 -0.00024 -0.00006 -0.00016 0.00002 0.00028 0.00027 0.00016 0.00015 -0.00011 -0.00010 -0.00014 -0.00012 2.75809 1.89422 2.66777 2.76698 2.41042 2.64673 2.79770 2.64096 1.87935 2.64768 1.87066 2.89345 2.93645 2.09211 2.68536 2.66844 2.80099 2.68420 2.68772 2.65211 2.06877 2.67300 2.07236 2.69636 2.66068 2.06462 2.65097 2.06699 2.65389 2.06675 2.69974 2.67864 2.07532 2.09132 2.09096 2.07817 2.08151 2.09131 2.07883 1.84734 2.05234 2.06355 1.88851 1.93528 1.94474 1.89362 1.87432 1.93015 1.90603 1.91404 2.08288 2.11212 2.08775 2.03764 2.12387 2.12163 2.13822 2.06897 2.07596 2.08485 2.08716 2.11110 2.10993 2.09193 2.08109 2.20845 1.96670 2.10803 2.12095 2.12493 2.03723 2.09748 2.06965 2.11603 2.08681 2.12308 2.07325 2.09264 2.10157 2.08894 2.03841 2.16881 2.07326 2.10452 2.09521 2.08331 2.05803 2.13108 2.09393 1.93548 1.93469 1.84151 1.91514 1.91747 1.91845 1.93958 1.92309 1.82546 1.92412 1.93217 1.91732 -1.89239 0.23655 2.30418 -0.03697 3.10359 1.08459 -1.04723 -3.12329 2.32008 -0.90170 1.12033 -1.01771 -3.07736 -0.01229 3.12059 -3.09096 0.03278 1.11957 -1.98982 -0.98810 2.18569 -3.09591 0.07788 -0.27416 2.87745 1.86367 -1.26790 -2.31648 0.83513 -3.11692 0.01098 -0.00707 3.12083 3.11707 -0.00088 0.00776 -3.11018 3.13426 0.00313 -0.01785 3.13421 -3.12386 0.03158 0.00723 -3.12051 3.12247 -0.01220 -0.00904 3.13947 3.13921 -0.00128 0.01150 -3.12899 0.00005 -3.13140 3.11814 -0.01330 0.00141 -3.13154 -3.14115 0.00909 3.07521 0.00923 -0.07956 3.13764 -0.00579 -3.12907 3.12869 0.00542 -3.14130 -0.00840 -0.00957 3.12333 0.04020 -3.08393 3.10012 -0.02401 -3.10083 0.02254 0.02257 -3.13724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000012 0.007059 0.001313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252491e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 4 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 18 19 19 21 21 21 22 22 22 7 30 13 21 9 18 22 17 31 20 35 8 9 23 11 12 10 14 15 13 24 16 25 17 18 26 19 27 17 28 20 20 29 32 33 34 36 37 38 1.4594 1.0024 1.4117 1.4642 1.2756 1.4006 1.4805 1.3975 0.9945 1.4011 0.9899 1.5311 1.554 1.1071 1.421 1.4121 1.4821 1.4204 1.4223 1.4034 1.0948 1.4145 1.0967 1.4269 1.4079 1.0926 1.4028 1.0938 1.4044 1.0937 1.4288 1.4175 1.0982 1.1067 1.1065 1.0997 1.1015 1.1067 1.1001 -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 = -0.0001|-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 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 7 13 18 17 20 1 1 1 8 8 9 7 7 11 3 3 7 9 9 14 8 8 13 8 8 16 2 2 11 10 10 18 10 10 19 12 12 17 5 5 13 4 4 14 15 15 20 6 6 18 2 2 2 32 32 33 4 4 4 36 36 37 1 2 4 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 30 21 22 31 35 8 9 23 9 23 23 11 12 12 7 10 10 14 15 15 13 24 24 16 25 25 11 17 17 18 26 26 19 27 27 17 28 28 13 16 16 14 20 20 20 29 29 18 19 19 32 33 34 33 34 34 36 37 38 37 38 38 105.8427 117.5908 118.2461 108.2008 110.8861 111.42 108.4912 107.4086 110.5803 109.2114 109.6643 119.3362 121.0249 119.6137 116.74 121.6877 121.5697 122.5128 118.543 118.9415 119.4571 119.5863 120.9519 120.8938 119.856 119.2363 126.5345 112.6848 120.7807 121.5261 121.7446 116.7248 120.1775 118.5774 121.2438 119.566 121.6457 118.7857 119.8981 120.4145 119.6854 116.7885 124.2729 118.784 120.5815 120.0515 119.3589 117.9138 122.1043 119.974 110.9027 110.8498 105.5156 109.7189 109.8646 109.915 111.1295 110.1904 104.587 110.2341 110.7117 109.857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 30 30 30 21 21 13 13 13 22 22 18 18 18 31 31 35 35 1 1 9 9 23 23 1 1 8 8 23 23 7 7 12 12 7 7 11 11 3 3 7 7 9 9 15 15 9 9 14 14 8 8 24 24 8 8 25 25 2 2 11 11 10 10 26 26 10 10 27 27 12 12 28 28 4 4 14 14 15 15 29 1 1 1 2 2 2 2 2 4 4 4 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 13 13 21 21 21 18 18 22 22 22 17 17 20 20 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 8 9 23 11 17 32 33 34 14 20 36 37 38 13 16 18 19 11 12 11 12 11 12 3 10 3 10 3 10 13 24 13 24 16 25 16 25 14 15 14 15 18 26 18 26 19 27 19 27 2 17 2 17 17 28 17 28 5 16 5 16 4 20 4 20 20 29 20 29 5 13 5 13 6 19 6 19 6 18 6 -108.4907 13.4711 131.9423 -2.1807 177.7765 62.1471 -59.9895 -178.9373 133.0064 -51.5814 64.3083 -58.1833 -176.1961 -0.6863 178.8042 -177.0821 1.8937 64.0942 -114.0713 -56.6509 125.1836 -177.4138 4.4206 -15.6884 164.8855 106.7849 -72.6412 -132.7221 47.8518 -178.5943 0.6286 -0.4025 178.8204 178.6063 -0.03 0.4458 -178.1905 179.5771 0.178 -1.0252 179.5757 -178.982 1.8144 0.4148 -178.7888 178.8995 -0.7002 -0.5214 179.8788 179.8777 -0.0763 0.6657 -179.2884 -0.0014 -179.4149 178.6433 -0.7703 0.0553 -179.439 -179.9848 0.5209 176.2089 0.534 -4.5492 179.7758 -0.3312 -179.2834 179.2577 0.3055 -179.9694 -0.4777 -0.539 178.9527 2.2873 -176.7112 177.6145 -1.384 -177.6581 1.2972 1.3013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 288.1675999999998 AuxInfo=1/0/N:21,22,12,15,16,19,11,14,8,10,17,20,13,18,7,9,5,6,1,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:38OOO1OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s3s7;s9;s8;s8;s2s11;s10;s10;s12;s5s13s16;s4s14;s15;s6s18s19;s2;s4;s7;s11;s12;s14;s15;s16;s19;s1;s5;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.194770 0.000000 2.637966 5.676255 0.000000 6.565652 7.954245 5.901621 0.000000 6.262579 2.779727 7.232699 7.531613 0.000000 7.859241 8.359467 6.322853 2.779622 8.472174 0.000000 1.424472 4.881191 2.412189 5.201132 5.643158 6.534260 0.000000 2.396767 3.639921 3.466197 5.363850 4.131258 6.651367 1.511906 0.000000 2.422478 5.278510 1.247629 4.849043 6.412161 5.606185 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5.137271 2.840659 1.414469 2.448086 4.650745 6.376161 0.000000 5.065118 2.362765 5.841621 6.445853 1.397541 8.244416 4.363401 2.832489 5.131786 5.516079 2.460736 2.435851 1.426887 5.292296 6.591156 1.404387 0.000000 5.858253 7.200827 4.877929 1.400556 7.243380 2.424594 4.469514 4.680267 3.837153 2.468072 5.440216 4.755543 6.140370 1.407935 2.845271 5.556324 6.194983 0.000000 6.213387 7.593798 4.238859 3.774131 8.417233 2.466414 5.098338 5.587445 3.790001 2.448823 5.938122 6.211633 6.813591 2.815028 1.402812 7.065187 7.335468 2.464582 0.000000 6.614514 7.829849 5.087766 2.501326 8.194430 1.401086 5.324441 5.650107 4.320427 2.838951 6.195505 5.952309 6.932447 2.441481 2.449564 6.727793 7.178853 1.428757 1.417463 0.000000 5.474469 1.464155 5.287878 8.491373 4.131837 9.269428 5.318927 4.349400 5.396499 6.101839 2.930607 5.147883 2.459945 6.691350 6.624857 4.901766 3.715042 7.671095 7.605462 8.096702 0.000000 7.889085 8.207111 7.213801 1.480485 7.553237 2.934215 6.439641 6.229822 6.109121 4.838659 6.944265 5.806852 7.225738 3.605691 5.172848 6.150242 6.855633 2.473055 4.461500 3.102392 8.965040 0.000000 2.079044 5.922403 3.201357 4.775615 6.221432 6.513544 1.107099 2.164637 2.190547 2.866744 3.454243 2.629846 4.603400 2.878702 4.224639 4.042268 4.846277 4.214343 5.221164 5.225980 6.326602 6.084336 0.000000 2.973850 2.813704 2.891468 6.701967 4.621106 7.665285 2.738620 2.180368 2.867829 3.855583 1.094755 3.438388 2.179106 4.572402 4.642863 3.935304 3.458050 5.786898 5.832943 6.336362 2.644191 7.527491 3.805500 0.000000 3.748434 5.308829 5.069555 4.619884 4.600092 7.018308 2.770829 2.176822 3.951098 4.220981 3.443347 1.096663 3.905433 3.573662 5.622099 2.172243 3.425034 4.608894 6.331526 5.922532 6.226236 5.574636 2.374919 4.344629 0.000000 4.147768 6.036031 4.078797 2.546835 5.933316 4.557746 2.723701 2.862055 2.810482 2.200992 3.962802 2.802018 4.756914 1.092555 3.453441 3.862560 4.720781 2.135293 3.906930 3.414378 6.647192 3.777861 2.320144 4.508744 2.546790 0.000000 4.945858 6.826043 2.486154 5.335118 8.224810 4.641961 4.226806 4.950459 2.675629 2.169727 5.056399 5.996944 6.158340 3.433368 1.093812 6.964161 7.034130 3.938891 2.180836 3.448044 6.500672 6.247952 4.690312 4.593023 6.299411 4.354636 0.000000 5.616959 4.518469 6.776572 5.799090 2.650067 8.171268 4.756102 3.457408 5.775261 5.941183 3.934113 2.195485 3.433486 5.249036 7.190569 1.093681 2.155845 5.993664 7.754408 7.245750 5.843859 6.196350 4.742737 5.028728 2.524075 4.371488 7.863913 0.000000 7.091223 8.324735 4.898234 4.671197 9.298165 2.710375 6.068160 6.579826 4.667503 3.445227 6.811589 7.265186 7.664707 3.913197 2.171853 8.081379 8.262027 3.456099 1.098216 2.177543 8.209508 5.180995 6.243771 6.598831 7.420583 5.004984 2.520165 8.785436 0.000000 1.002398 5.536637 1.979296 7.007041 6.884675 8.003087 1.983306 3.014629 2.300570 3.775513 3.294449 4.260252 4.646501 4.685394 4.632110 5.390709 5.551195 6.050852 5.997861 6.606530 5.311315 8.230268 2.769299 2.840361 4.588594 4.601284 4.441157 6.360776 6.769185 0.000000 6.694405 2.106389 7.251405 7.988131 0.994534 9.528712 6.135389 4.631287 6.731710 7.090885 3.835572 4.387824 2.437044 6.963233 7.972765 3.240326 1.952046 7.730695 8.651127 8.559163 3.501323 8.148964 6.735099 4.549536 5.359086 6.520364 8.313157 3.610586 9.462833 7.040624 0.000000 5.375315 2.127147 4.674801 7.960232 4.675380 8.454670 5.083239 4.283798 4.852536 5.423935 2.914805 5.222539 2.782082 6.124180 5.767845 5.157021 4.101585 7.028557 6.710442 7.299896 1.106693 8.427154 6.112549 2.427882 6.263711 6.249005 5.588764 6.147064 7.239344 5.088782 4.138523 0.000000 4.932203 2.126370 5.030149 8.877782 4.639326 9.743137 5.065839 4.267997 5.274059 6.216292 2.911384 5.188955 2.765831 6.907238 6.811443 5.116385 4.068590 8.020738 7.930076 8.490483 1.106535 9.503657 6.104611 2.443377 6.219832 6.811197 6.601745 6.096631 8.559628 4.729372 4.104528 1.809851 0.000000 6.544245 2.052939 6.309335 9.393409 4.518531 10.077223 6.417754 5.412232 6.465659 7.114858 4.001458 6.118650 3.340351 7.688690 7.550768 5.712133 4.414121 8.595981 8.465602 8.964817 1.099716 9.759187 7.419321 3.738944 7.209451 7.663130 7.392218 6.569305 9.002175 6.357875 3.706152 1.805891 1.806320 0.000000 8.511136 9.454157 6.739831 3.854999 9.844774 0.989932 7.270803 7.599155 6.154464 4.700012 8.037030 7.888550 8.693846 4.420665 3.916178 8.566452 8.944480 3.263745 2.522701 1.982916 9.640978 3.875183 7.176909 8.104175 7.854790 5.359859 4.647445 9.023510 2.339805 8.414743 10.156237 8.753328 10.120080 10.412641 0.000000 8.575335 8.938168 7.616794 2.140274 8.465367 2.276345 7.141739 7.046478 6.608021 5.222073 7.693935 6.761045 8.027529 4.149786 5.268399 7.147151 7.769764 2.816416 4.299522 2.928571 9.587095 1.101481 6.821984 8.172136 6.559808 4.544124 6.306453 7.250403 4.818014 8.822501 8.995954 8.953461 10.152936 10.356418 3.116202 0.000000 7.776483 7.403855 7.084276 2.132499 6.722999 3.388766 6.318156 5.877427 6.009270 4.816267 6.413451 5.449781 6.528213 3.678028 5.175355 5.593055 6.137333 2.761674 4.573091 3.377754 8.202208 1.106681 6.121303 7.026821 5.405757 3.822206 6.203470 5.657608 5.297262 8.099939 7.267102 7.688353 8.825939 8.929931 4.252329 1.811406 0.000000 8.417232 8.788076 8.018123 2.054829 7.826299 3.874710 6.985919 6.730003 6.850229 5.670197 7.545855 6.101480 7.755495 4.335971 6.139601 6.367818 7.206310 3.336908 5.485948 4.107409 9.663472 1.100065 6.508138 8.226880 5.731343 4.279397 7.227227 6.230785 6.223272 8.859907 8.511826 9.214203 10.184416 10.456186 4.807738 1.811209 1.806083 0.000000 0.3732853 0.1661152 0.1427039 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= 241 241 242 242 242 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11649 LenP2D= 36865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.35D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.86225621077 -1068.98684918064 -0.124592969864 -1069.11276820047 -0.125919019835 -1066.25533064822 2.857437552254 -1068.92266743571 -2.667336787489 -1069.21814957690 -0.295482141188 -1069.23112544576 -0.012975868865 -1069.23290257989 -0.001777134124 -1069.23342711542 -0.000524535535 -1069.23344053361 -0.000013418186 -1069.23340232352 0.000038210087 -1069.23340361475 -0.000001291227 -1069.23340354034 0.000000074407 -1069.23340487205 -0.000001331705 -1069.23340507965 -0.000000207608 -1069.23340508346 -0.000000003811 -1069.23340508371 -0.000000000242 -1069.23340508373 -0.000000000021 -1069.23340508379 -0.000000000066 -1069.23340508 19 1.065976458685e+03 -6.095229386006e+03 2.163156980310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 498073600 MDV= 497941835 LenX= 497941835 LenY= 497877890 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.26305484e-01 -1.46716862e+00 -1.26741322e+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 36 37 38 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027503886 0.006343920 0.000530731 -0.044159665 0.002491251 -0.009695706 -0.004601804 0.025131735 -0.012714502 0.029148451 0.001292308 0.024749805 -0.007331583 -0.026385413 0.005770251 0.015045971 -0.023153694 0.012200679 0.006498993 -0.002930242 0.002250711 0.023029823 0.025741009 0.008462389 -0.004941728 -0.000102340 0.003514766 -0.007472846 -0.002138251 0.007346938 -0.005276913 0.001026492 -0.009703368 -0.002196405 -0.013909544 0.006390895 0.024283066 0.019637059 0.011912894 0.003322978 -0.007069656 0.002696622 0.006561391 0.001834949 -0.017050968 0.003069630 -0.008308929 0.010779402 0.006117317 -0.000623480 0.010143861 -0.011027861 0.004776910 0.003929764 -0.009252699 0.012695311 -0.004803972 -0.001693676 0.007517957 -0.012108997 0.006655005 -0.004263247 -0.017245570 -0.005561353 -0.015389936 0.000966597 0.009518129 -0.013647929 0.006638199 -0.000947642 0.004721609 -0.002678432 0.003478581 0.001201681 0.005226872 -0.001166220 -0.001220004 0.005029985 -0.003828143 0.005299040 0.000028345 -0.003289808 -0.005682813 0.000913935 0.003562339 -0.001296069 -0.007122672 0.005938830 0.017574604 0.000862511 -0.014164354 0.002406987 -0.014040881 0.005733744 -0.009103134 -0.001490502 0.008073505 0.002375860 -0.003082023 -0.004936268 0.001645865 -0.002138656 0.007111031 -0.001682343 -0.014323819 -0.001519211 -0.005739617 -0.006966685 -0.010401626 -0.000635289 0.001097168 0.004124907 -0.000432616 0.003723433 0.044159665 0.011006398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.27939467676 -1069.27941364999 -0.000018973225 -1069.27971732640 -0.000303676409 -1069.27971652811 0.000000798293 -1069.27971855359 -0.000002025487 -1069.27972032124 -0.000001767643 -1069.27972063181 -0.000000310578 -1069.27972064286 -0.000000011048 -1069.27972064385 -0.000000000987 -1069.27972064399 -0.000000000140 -1069.27972064401 -0.000000000022 -1069.27972064405 -0.000000000036 -1069.27972064 12 1.064313182491e+03 -6.010530935526e+03 2.121977694688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 498073600 MDV= 497941835 LenX= 497941835 LenY= 497877890 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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-0.471949 0.232601 -0.475284 -0.378551 -0.334087 0.117639 0.217433 -0.361710 0.176430 -0.524533 -0.520365 0.244845 0.264609 0.234683 0.267648 0.279196 0.252999 0.223630 0.364452 0.379981 0.228949 0.233223 0.242446 0.368452 0.261169 0.217811 0.235416 0.00000 1.37090966e+00 -1.06111929e+00 -2.00291768e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4845 -2.6971 -5.0909 6.7330 -109.2827 -137.4010 -117.7085 -6.5224 1.6564 -2.4814 12.1814 -15.9369 3.7556 -6.5224 1.6564 -2.4814 89.9804 -3.8589 -29.3642 45.5015 1.8472 -146.1259 3.4808 0.3561 -8.8337 7.7169 -5805.3781 -2318.3509 -1242.8843 -26.9146 -153.0770 -16.6441 136.8153 -14.8218 154.8701 -1451.7968 -1087.6738 -624.7343 109.8337 96.0181 42.6664 0 -1069.2797206 3.08E-9 2.51E-5 9.0565378,-11.8487036,2.7921657,-4.8492413,1.2314594,-1.844857 C01 [X(C16H16O6)] 1.3709097 -1.0611193 -2.0029177 @ 0.000006478 0.000054691 0.000017940 0.000000911 -0.000010753 0.000028928 0.000026316 -0.000037594 0.000038543 -0.000006542 -0.000005488 0.000010771 0.000007110 0.000019946 -0.000018281 0.000015504 0.000007619 -0.000001305 0.000044809 -0.000062793 -0.000051412 -0.000017531 -0.000023267 -0.000014479 -0.000058285 0.000061171 -0.000017686 0.000045525 -0.000035202 0.000001895 0.000000669 0.000012371 -0.000014628 0.000023017 0.000045905 0.000019662 0.000005307 -0.000024791 0.000010331 -0.000046843 0.000034278 0.000007082 -0.000018343 0.000007265 0.000003291 -0.000027458 -0.000011969 -0.000009363 -0.000013465 0.000013897 -0.000022728 0.000062919 -0.000004507 -0.000075174 0.000015849 -0.000007840 -0.000004352 -0.000041155 -0.000042833 0.000092611 0.000008943 0.000065499 -0.000029158 -0.000011056 0.000011812 -0.000008490 -0.000010356 0.000009200 0.000005943 0.000006808 0.000002928 -0.000001978 -0.000004202 -0.000001540 -0.000010289 0.000004553 -0.000002308 0.000000804 0.000015457 -0.000014193 -0.000004246 -0.000002704 0.000013425 0.000003389 -0.000001254 -0.000000444 0.000002527 -0.000014712 -0.000003475 -0.000016980 0.000005313 0.000001247 0.000014999 0.000000098 -0.000020115 0.000000876 0.000006219 -0.000021695 -0.000010898 -0.000000692 -0.000002331 -0.000007648 -0.000015882 -0.000019682 0.000014701 0.000000753 -0.000001795 0.000013128 -0.000011480 -0.000000070 0.000022448 -0.000000602 -0.000006570 0.000009227 288.1675999999998 AuxInfo=1/0/N:21,22,12,15,16,19,11,14,8,10,17,20,13,18,7,9,5,6,1,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:38OOO1OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s3s7;s9;s8;s8;s2s11;s10;s10;s12;s5s13s16;s4s14;s15;s6s18s19;s2;s4;s7;s11;s12;s14;s15;s16;s19;s1;s5;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000226345 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:21,22,12,15,16,19,11,14,8,10,17,20,13,18,7,9,5,6,1,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:38OOO1OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s3s7;s9;s8;s8;s2s11;s10;s10;s12;s5s13s16;s4s14;s15;s6s18s19;s2;s4;s7;s11;s12;s14;s15;s16;s19;s1;s5;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6331.inp" -scrdir="/scratch/" chk=000226345-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226345 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000164 0.000058 0.079639 0.028006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.985685e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1754.9603602578 252 592 252 80 80 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 38 38 38 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 0 0 0 288.1675999999998 AuxInfo=1/0/N:21,22,12,15,16,19,11,14,8,10,17,20,13,18,7,9,5,6,1,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:38OOO1OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s3s7;s9;s8;s8;s2s11;s10;s10;s12;s5s13s16;s4s14;s15;s6s18s19;s2;s4;s7;s11;s12;s14;s15;s16;s19;s1;s5;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.440890 0.000000 2.624857 5.631828 0.000000 6.649402 7.813281 6.081136 0.000000 6.418057 2.669498 7.154279 7.370971 0.000000 7.994118 8.955366 6.466268 2.874898 9.146549 0.000000 1.459435 5.061906 2.413707 5.233843 5.760815 6.685366 0.000000 2.471138 3.779398 3.377007 5.273376 4.229969 6.945481 1.531146 0.000000 2.446121 5.404158 1.275611 4.934804 6.483904 5.720518 1.554009 2.536174 0.000000 3.832103 5.978544 2.410440 3.713353 6.783564 4.239126 2.650168 3.285696 1.482148 0.000000 3.086967 2.514244 3.494678 6.167004 3.730759 7.483864 2.548674 1.421032 3.059838 3.865175 0.000000 3.527931 4.213308 4.683832 4.966738 3.718447 7.109373 2.562655 1.412101 3.671362 4.066909 2.448780 0.000000 4.379024 1.411713 4.842497 6.691178 2.444814 8.107879 3.837128 2.439351 4.380776 4.962852 1.403427 2.809005 0.000000 4.456528 6.261491 3.703303 2.391923 6.490375 3.706794 3.061882 3.383100 2.545109 1.420443 4.239179 3.649966 5.111437 0.000000 4.925202 6.714791 2.836560 4.242309 7.777330 3.741857 3.933845 4.562381 2.496845 1.422299 4.869643 5.412878 5.907567 2.448653 0.000000 4.717999 3.670864 5.774841 5.616839 2.431595 7.773711 3.866469 2.458830 4.844728 5.137271 2.840659 1.414469 2.448085 4.650745 6.376161 0.000000 5.065117 2.362764 5.841621 6.445853 1.397541 8.244415 4.363400 2.832488 5.131786 5.516079 2.460736 2.435851 1.426886 5.292295 6.591156 1.404387 0.000000 5.858253 7.200827 4.877929 1.400556 7.243380 2.424594 4.469514 4.680268 3.837153 2.468072 5.440217 4.755544 6.140370 1.407936 2.845270 5.556324 6.194983 0.000000 6.213387 7.593798 4.238859 3.774131 8.417233 2.466414 5.098338 5.587445 3.790001 2.448822 5.938122 6.211633 6.813591 2.815028 1.402811 7.065187 7.335468 2.464581 0.000000 6.614514 7.829849 5.087766 2.501325 8.194431 1.401086 5.324441 5.650108 4.320428 2.838951 6.195506 5.952309 6.932448 2.441482 2.449564 6.727793 7.178853 1.428757 1.417463 0.000000 5.474468 1.464155 5.287878 8.491373 4.131837 9.269427 5.318926 4.349400 5.396498 6.101839 2.930606 5.147883 2.459944 6.691349 6.624857 4.901765 3.715041 7.671095 7.605462 8.096702 0.000000 7.889084 8.207110 7.213801 1.480485 7.553237 2.934215 6.439640 6.229822 6.109122 4.838659 6.944265 5.806852 7.225738 3.605691 5.172847 6.150242 6.855633 2.473055 4.461500 3.102392 8.965040 0.000000 2.079044 5.922403 3.201357 4.775614 6.221433 6.513544 1.107099 2.164638 2.190547 2.866744 3.454243 2.629846 4.603399 2.878701 4.224638 4.042268 4.846277 4.214342 5.221163 5.225980 6.326601 6.084335 0.000000 2.973850 2.813703 2.891468 6.701967 4.621107 7.665285 2.738621 2.180369 2.867829 3.855583 1.094754 3.438388 2.179106 4.572402 4.642863 3.935304 3.458049 5.786898 5.832943 6.336363 2.644190 7.527491 3.805500 0.000000 3.748434 5.308829 5.069555 4.619885 4.600093 7.018308 2.770829 2.176822 3.951099 4.220981 3.443347 1.096663 3.905432 3.573662 5.622099 2.172243 3.425034 4.608894 6.331526 5.922532 6.226235 5.574636 2.374919 4.344629 0.000000 4.147768 6.036031 4.078797 2.546835 5.933316 4.557746 2.723701 2.862055 2.810482 2.200992 3.962803 2.802018 4.756914 1.092555 3.453440 3.862560 4.720781 2.135293 3.906930 3.414378 6.647192 3.777861 2.320143 4.508744 2.546791 0.000000 4.945858 6.826043 2.486154 5.335118 8.224811 4.641961 4.226806 4.950460 2.675630 2.169727 5.056399 5.996944 6.158340 3.433368 1.093813 6.964162 7.034130 3.938891 2.180836 3.448045 6.500672 6.247952 4.690312 4.593024 6.299412 4.354636 0.000000 5.616959 4.518469 6.776572 5.799090 2.650067 8.171268 4.756101 3.457408 5.775260 5.941183 3.934113 2.195485 3.433486 5.249036 7.190568 1.093681 2.155846 5.993664 7.754407 7.245750 5.843858 6.196350 4.742737 5.028728 2.524074 4.371487 7.863913 0.000000 7.091222 8.324735 4.898234 4.671196 9.298166 2.710375 6.068160 6.579826 4.667504 3.445227 6.811589 7.265186 7.664707 3.913197 2.171853 8.081379 8.262026 3.456099 1.098216 2.177543 8.209508 5.180995 6.243770 6.598830 7.420583 5.004984 2.520165 8.785436 0.000000 1.002398 5.536637 1.979296 7.007040 6.884676 8.003086 1.983306 3.014628 2.300569 3.775512 3.294449 4.260252 4.646501 4.685393 4.632110 5.390708 5.551194 6.050852 5.997861 6.606529 5.311315 8.230268 2.769299 2.840361 4.588594 4.601284 4.441156 6.360775 6.769184 0.000000 6.694405 2.106389 7.251406 7.988131 0.994534 9.528713 6.135389 4.631287 6.731711 7.090886 3.835573 4.387824 2.437045 6.963233 7.972766 3.240326 1.952047 7.730695 8.651128 8.559164 3.501323 8.148964 6.735099 4.549536 5.359086 6.520364 8.313158 3.610586 9.462834 7.040624 0.000000 5.375315 2.127147 4.674802 7.960232 4.675380 8.454670 5.083240 4.283798 4.852536 5.423936 2.914805 5.222540 2.782083 6.124180 5.767845 5.157021 4.101585 7.028557 6.710442 7.299897 1.106693 8.427154 6.112549 2.427882 6.263712 6.249006 5.588764 6.147064 7.239344 5.088782 4.138524 0.000000 4.932203 2.126369 5.030149 8.877781 4.639326 9.743137 5.065839 4.267996 5.274059 6.216293 2.911384 5.188955 2.765831 6.907238 6.811443 5.116384 4.068589 8.020739 7.930077 8.490483 1.106535 9.503657 6.104611 2.443377 6.219832 6.811197 6.601745 6.096631 8.559628 4.729372 4.104528 1.809852 0.000000 6.544245 2.052938 6.309335 9.393408 4.518531 10.077223 6.417754 5.412232 6.465658 7.114858 4.001457 6.118649 3.340350 7.688690 7.550768 5.712133 4.414120 8.595980 8.465602 8.964817 1.099716 9.759186 7.419321 3.738944 7.209451 7.663130 7.392218 6.569304 9.002175 6.357875 3.706152 1.805891 1.806321 0.000000 8.511135 9.454156 6.739830 3.854999 9.844774 0.989931 7.270803 7.599155 6.154464 4.700011 8.037030 7.888549 8.693846 4.420665 3.916177 8.566452 8.944479 3.263744 2.522701 1.982915 9.640977 3.875183 7.176908 8.104175 7.854789 5.359858 4.647445 9.023510 2.339805 8.414742 10.156237 8.753327 10.120079 10.412640 0.000000 8.575334 8.938168 7.616793 2.140273 8.465367 2.276345 7.141738 7.046479 6.608022 5.222072 7.693936 6.761045 8.027530 4.149786 5.268399 7.147151 7.769764 2.816415 4.299522 2.928571 9.587094 1.101480 6.821983 8.172135 6.559807 4.544123 6.306453 7.250402 4.818014 8.822500 8.995954 8.953461 10.152936 10.356418 3.116202 0.000000 7.776483 7.403854 7.084276 2.132499 6.722999 3.388766 6.318155 5.877428 6.009271 4.816267 6.413451 5.449781 6.528213 3.678029 5.175355 5.593055 6.137333 2.761674 4.573091 3.377755 8.202207 1.106681 6.121303 7.026821 5.405757 3.822206 6.203470 5.657607 5.297263 8.099938 7.267102 7.688353 8.825939 8.929931 4.252329 1.811406 0.000000 8.417232 8.788076 8.018123 2.054829 7.826300 3.874710 6.985919 6.730004 6.850230 5.670197 7.545856 6.101481 7.755496 4.335972 6.139601 6.367819 7.206310 3.336909 5.485949 4.107409 9.663472 1.100065 6.508138 8.226881 5.731344 4.279397 7.227227 6.230785 6.223272 8.859907 8.511827 9.214204 10.184416 10.456186 4.807738 1.811208 1.806084 0.000000 C16H16O6 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 0 0 0 288.1675999999998 AuxInfo=1/0/N:21,22,12,15,16,19,11,14,8,10,17,20,13,18,7,9,5,6,1,3,2,4/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:38OOO1OOOCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s3s7;s9;s8;s8;s2s11;s10;s10;s12;s5s13s16;s4s14;s15;s6s18s19;s2;s4;s7;s11;s12;s14;s15;s16;s19;s1;s5;s21;s21;s21;s6;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3732853 0.1661152 0.1427039 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= 13530 NPrTT= 69888 LenC2= 11649 LenP2D= 36865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.35D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 243 243 243 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1068.93832148826 -1069.05187702651 -0.113555538251 -1069.17193836092 -0.120061334411 -1066.12049740605 3.051440954873 -1068.90472034675 -2.784222940703 -1069.26048087642 -0.355760529662 -1069.27665646142 -0.016175584999 -1069.27883716366 -0.002180702241 -1069.27945333076 -0.000616167101 -1069.27946549296 -0.000012162204 -1069.27946816726 -0.000002674300 -1069.27969957416 -0.000231406898 -1069.27970270816 -0.000003134003 -1069.27970216188 0.000000546278 -1069.27970284143 -0.000000679543 -1069.27970285085 -0.000000009426 -1069.27970285176 -0.000000000907 -1069.27970285196 -0.000000000201 -1069.27970285198 -0.000000000015 -1069.27970285197 0.000000000010 -1069.27970285 20 1.064313168645e+03 -6.010530818188e+03 2.121977586433e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 5.27D+02 1.05D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.70D+02 2.01D+00. 114 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 7.11D-01 8.19D-02. 114 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 4.32D-04 1.22D-03. 92 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 8.22D-08 3.11D-05. 12 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 8.99D-12 2.11D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.54D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.544 10.436 215.160 3.484 -19.592 162.862 404.043 46.296 463.165 1.977 -53.415 323.730 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4788.400S 2018-01-12T03:03:58.000+01:00 -18.82403 -18.80803 -18.79202 -18.78634 -18.77064 -18.74502 -9.99858 -9.99734 -9.98069 -9.96817 -9.96570 -9.96097 -9.96041 -9.94460 -9.93348 -9.93234 -9.92666 -9.92649 -9.91482 -9.91037 -9.90534 -9.90462 -1.00388 -0.98760 -0.96909 -0.96458 -0.95907 -0.91237 -0.79912 -0.78055 -0.71863 -0.70451 -0.69755 -0.68757 -0.65205 -0.63741 -0.62823 -0.60200 -0.56899 -0.55601 -0.53905 -0.52056 -0.50902 -0.49930 -0.48093 -0.47457 -0.44946 -0.44262 -0.43814 -0.42738 -0.42280 -0.41436 -0.40916 -0.40527 -0.40110 -0.39397 -0.39009 -0.37996 -0.37750 -0.36585 -0.36281 -0.35084 -0.34741 -0.34040 -0.33465 -0.33115 -0.31307 -0.30304 -0.29859 -0.29661 -0.29458 -0.28641 -0.27285 -0.25918 -0.23658 -0.22914 -0.21826 -0.20790 -0.20607 -0.18330 -0.10528 -0.05489 -0.03593 -0.02716 -0.01041 0.00452 0.01765 0.04067 0.06877 0.07194 0.08317 0.08535 0.09229 0.10198 0.10255 0.11025 0.11733 0.13478 0.13775 0.14125 0.15167 0.15250 0.15897 0.16023 0.16534 0.17027 0.17153 0.17792 0.18419 0.18685 0.19743 0.20000 0.21241 0.21597 0.22323 0.22565 0.23621 0.24511 0.24680 0.25691 0.26112 0.26552 0.27185 0.27837 0.28271 0.29088 0.29634 0.30771 0.31272 0.31693 0.32361 0.32784 0.33717 0.34424 0.34738 0.35304 0.35563 0.36311 0.36777 0.37756 0.38757 0.39250 0.39408 0.40008 0.40811 0.41205 0.41504 0.42142 0.42457 0.43047 0.44489 0.45424 0.46083 0.46517 0.47027 0.48428 0.49430 0.50319 0.51228 0.52514 0.53974 0.55202 0.56702 0.58378 0.58563 0.59957 0.61742 0.62502 0.64165 0.64766 0.65458 0.66238 0.67794 0.68525 0.70082 0.70280 0.71065 0.72881 0.73646 0.74914 0.77075 0.78166 0.80749 0.82077 0.83100 0.83469 0.83989 0.84953 0.87109 0.89265 0.89785 0.91798 0.92962 0.94045 0.94711 0.95866 0.96864 0.97333 0.98636 0.99752 1.00661 1.01774 1.03255 1.04073 1.04787 1.05838 1.07695 1.08239 1.09224 1.09884 1.10754 1.11844 1.14179 1.16353 1.18189 1.19287 1.19623 1.20407 1.22040 1.30120 1.35825 1.38462 1.44137 1.47372 1.69514 1.70430 1.73708 1.74186 1.75157 1.79446 22.24413 22.33934 22.49201 22.50483 22.51516 22.54257 22.54988 22.58538 22.59319 22.63399 22.65779 22.67111 22.69876 22.71983 22.77335 22.78926 41.49059 41.52758 41.53835 41.54246 41.55100 41.56060 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 36 37 38 O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.447545 -0.330145 -0.259697 -0.287698 -0.427188 -0.433286 -0.392425 0.661104 0.049416 0.397198 -0.507016 -0.471966 0.232515 -0.475207 -0.378501 -0.334012 0.117655 0.217583 -0.361670 0.176448 -0.524452 -0.520331 0.244825 0.264558 0.234687 0.267537 0.279208 0.252986 0.223619 0.364459 0.379983 0.228930 0.233197 0.242431 0.368452 0.261154 0.217784 0.235408 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 O O O O O O C C C C C C C C C C C C C C C C -0.083085 -0.330145 -0.259697 -0.287698 -0.047205 -0.064834 -0.147600 0.661104 0.049416 0.397198 -0.242458 -0.237279 0.232515 -0.207670 -0.099293 -0.081026 0.117655 0.217583 -0.138051 0.176448 0.180106 0.194016 0.00000 1.38159563e+00 2.94223750e-01 2.24104173e+00 2.34543653e+02 1.04364222e+01 2.15160247e+02 3.48422612e+00 -1.95917943e+01 1.62861553e+02 -9.6596 -2.9073 -0.0010 -0.0009 -0.0008 2.2471 16.1274 22.9978 30.3219 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9352 22.8206 30.3036 47.0047 72.3478 89.6103 101.6682 107.8798 122.8617 128.5206 158.2422 180.3621 201.8008 219.3679 245.5293 257.1415 272.8486 296.8907 312.6061 320.6766 348.1333 364.2188 381.0479 385.3575 403.0706 445.0626 454.1090 468.0349 489.8609 500.9718 507.0400 522.1594 538.9081 567.0463 596.0951 630.4937 637.5947 669.5811 724.1366 726.9185 730.8181 747.4068 787.1904 802.8417 818.4352 825.3366 856.3893 871.2761 892.2175 920.0961 934.8112 952.2743 961.2904 990.2333 1008.0065 1027.4938 1077.0294 1113.1444 1114.8096 1116.9201 1135.2274 1153.7171 1156.0084 1158.8134 1184.1720 1187.5672 1209.0340 1211.6715 1250.1875 1261.7988 1273.0765 1287.0518 1296.7475 1321.9579 1376.3478 1396.8401 1406.4029 1420.2918 1426.3749 1438.9690 1448.3818 1457.9159 1464.4918 1473.3654 1478.5128 1499.2017 1504.5457 1546.6854 1590.4529 1607.6596 1609.0724 1620.2678 2968.7254 2981.9685 3005.9524 3059.6053 3091.4331 3112.9409 3126.3613 3129.0933 3134.0750 3148.5340 3169.9516 3171.0532 3183.4965 3380.0001 3509.0781 3572.6029 4.9108 4.8496 4.4877 2.2115 9.2224 3.4039 4.3795 6.6369 3.8990 2.2701 3.8041 1.6863 2.4652 4.2358 2.6040 4.5324 5.2929 5.4886 5.9407 4.7800 3.9277 5.6198 1.1701 6.6286 5.7545 3.1508 3.5119 3.5481 1.3487 1.9459 1.7526 4.4175 5.2241 4.8396 5.2751 4.6330 6.6529 5.6729 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