Gaussian 09 GINC-KIMIK2024 CBGUSER 000107733 EM64L-G09RevD.01 1-Aug-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 235.06976099999986 0 1 AuxInfo=1/0/N:15,12,13,11,16,9,10,14,8,7,2,3,4,5,6,1/E:(13,14)/CRV:1.3,5.3,8.3,12.1,15.1,16.4/rA:31P4OO1OOO1NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s7;s8s11;s7;s2s3s10;s13;s1s15;s9;s9;s10;s11;s11;s12;s12;s8;s13;s13;s15;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26088.inp" -scrdir="/scratch/" chk=000107733.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 000107733 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 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 16 4 5 6 16 14 29 14 30 31 9 11 13 10 12 24 10 17 18 14 19 12 20 21 22 23 15 25 26 16 27 28 1.6257 1.6249 1.5065 1.7459 1.3555 0.9809 1.2221 0.9811 0.981 1.4688 1.4686 1.4616 1.4619 1.4629 1.021 1.5321 1.0995 1.0974 1.4958 1.0972 1.5306 1.0957 1.0986 1.0957 1.0972 1.4979 1.0973 1.0982 1.3403 1.0875 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 14 1 1 9 9 11 10 10 12 7 7 7 10 10 17 8 8 8 9 9 14 7 7 7 12 12 20 8 8 8 11 11 22 7 7 7 15 15 25 2 2 3 13 13 16 1 1 15 1 1 1 1 1 1 2 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 5 6 16 6 16 16 29 30 31 11 13 13 12 24 24 10 17 18 17 18 18 9 14 19 14 19 19 12 20 21 20 21 21 11 22 23 22 23 23 15 25 26 25 26 26 3 10 10 16 27 27 15 28 28 100.6916 111.527 104.5383 111.9241 104.249 121.6206 111.9382 119.384 118.6668 110.3921 110.8331 110.8078 110.5694 109.1295 108.1963 110.5434 110.9273 109.0524 110.3638 109.1563 106.6978 111.5102 106.3055 109.3196 110.036 111.4493 108.0314 110.7928 111.3878 110.9505 106.4923 109.6135 107.4486 111.4449 108.9261 109.6788 109.5755 110.4464 106.6394 111.573 109.5261 110.9161 107.1912 110.7755 106.6613 124.2659 110.6823 125.0517 123.9245 117.1383 118.9372 121.8843 119.2281 118.8865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 16 4 6 16 4 4 5 5 6 6 29 29 11 11 11 13 13 13 9 9 9 13 13 13 9 9 9 11 11 11 12 12 12 24 24 24 10 10 10 24 24 24 7 7 7 17 17 17 18 18 18 8 8 9 9 19 19 7 7 7 20 20 20 21 21 21 7 7 25 25 26 26 13 13 27 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 4 4 4 5 5 5 16 16 16 16 16 16 14 14 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 30 30 30 31 31 31 15 28 15 28 15 28 3 10 10 17 18 10 17 18 12 20 21 12 20 21 15 25 26 15 25 26 9 14 19 9 14 19 11 22 23 11 22 23 8 14 19 8 14 19 8 14 19 2 3 2 3 2 3 8 22 23 8 22 23 8 22 23 16 27 16 27 16 27 1 28 1 28 87.0125 -154.1099 -20.9101 73.3267 -45.2622 -178.5227 -97.2208 83.1654 157.4954 -22.1183 29.9964 -149.6174 0.0009 179.876 56.8185 -65.9445 176.8291 179.9767 57.2137 -60.0127 -56.7927 -175.1416 65.2034 -179.9656 61.6854 -57.9695 177.0866 58.5687 -58.896 -59.9954 -178.5133 64.0219 55.8359 175.7684 -67.8525 -63.0584 56.8741 173.2532 -55.6269 -176.6396 66.9936 63.8319 -57.1808 -173.5476 -56.7465 -174.4531 65.7269 66.3443 -51.3624 -171.1823 -176.6948 65.5986 -54.2213 178.2566 -1.8694 -60.858 119.016 61.0159 -119.1101 56.4668 177.0993 -65.712 177.7484 -61.6191 55.5696 -66.3083 54.3242 171.5129 117.4409 -62.574 -122.6552 57.3299 -6.6556 173.3295 -179.4655 0.1495 0.5496 -179.8353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7241 LenP2D= 23419. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.86D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00251 0.00324 0.00485 0.00658 0.00675 0.00826 0.00930 0.01072 0.01756 0.01888 0.02266 0.02303 0.02411 0.02837 0.03326 0.03995 0.04217 0.04633 0.04709 0.05122 0.05444 0.05665 0.06027 0.06123 0.06526 0.06687 0.07424 0.07931 0.08751 0.08932 0.09252 0.09496 0.09653 0.09728 0.10166 0.11344 0.12526 0.13158 0.13396 0.14307 0.14713 0.14946 0.15618 0.15724 0.16245 0.16542 0.17022 0.17425 0.19142 0.20634 0.20733 0.21992 0.22243 0.23695 0.26086 0.27788 0.29111 0.29952 0.32430 0.32534 0.33541 0.33715 0.33797 0.33938 0.33986 0.34003 0.34097 0.34136 0.34169 0.34275 0.34615 0.34947 0.35123 0.35276 0.36299 0.37569 0.39223 0.43569 0.44313 0.49487 0.51327 0.51531 0.52402 0.58158 0.70013 0.90839 RFO step: Lambda=-6.50607982D-08. 1 2 3 0.00141546 0.00000160 0.00000000 0.00000102 0.00000011 0.00000011 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 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 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 3.25854 3.30499 3.01294 3.44409 2.64199 1.88181 2.36271 1.87145 1.87452 2.80069 2.80960 2.79689 2.77596 2.78786 1.94273 2.96252 2.11941 2.08810 2.87079 2.09030 2.92531 2.08900 2.11956 2.08679 2.09207 2.85980 2.09726 2.11379 2.56085 2.07879 2.07022 1.74477 2.06988 1.73722 1.96410 1.85146 2.05572 1.91154 2.01331 1.96125 1.94816 1.96287 1.97630 1.97319 1.96114 2.01369 1.90081 1.95407 1.90454 1.89961 1.91057 1.89395 1.97673 1.90835 1.91254 1.90243 1.86097 1.90119 1.90888 1.89619 1.93946 1.91930 1.91772 1.88203 1.97485 1.89811 1.89453 1.92491 1.88667 1.88240 1.94675 1.87411 1.97165 1.87879 1.92228 1.86540 2.14023 1.94478 2.19740 2.16476 2.01769 2.10036 2.10919 2.02151 2.15248 -1.12602 1.01400 -3.01695 2.38410 0.17098 -2.10062 -2.27847 0.86412 2.20072 -0.93987 -0.01696 3.12563 -0.00041 3.10123 1.02905 -1.07248 3.11378 -3.01068 1.17098 -0.92594 -1.04045 -3.13559 1.07977 3.00644 0.91129 -1.15653 2.84086 0.78639 -1.26588 -1.21367 3.01505 0.96278 0.86232 2.98753 -1.21304 -1.45455 0.67065 2.75327 -0.86800 -3.01333 1.22620 1.42305 -0.72228 -2.76594 -0.93285 -3.06136 1.17201 1.20191 -0.92660 -2.97642 -3.01383 1.14084 -0.90897 2.78959 -0.39355 -1.32421 1.77583 0.69997 -2.48317 0.94211 3.07251 -1.15658 3.02302 -1.12976 0.92433 -1.19119 0.93921 2.99330 2.38858 -0.78254 -1.84296 1.26910 0.18478 -2.98635 3.10178 -0.04088 -0.00895 3.13157 -0.00008 0.00005 0.00009 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00032 0.00000 -0.00002 0.00018 0.00000 -0.00006 -0.00004 0.00001 0.00001 -0.00004 0.00002 -0.00004 -0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00006 -0.00002 0.00002 0.00005 0.00001 -0.00003 0.00043 -0.00030 0.00029 0.00012 -0.00027 -0.00019 -0.00008 -0.00002 -0.00011 0.00001 0.00004 0.00001 0.00012 0.00003 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00006 0.00000 -0.00004 0.00004 0.00005 0.00000 0.00002 -0.00006 0.00000 0.00002 0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00002 0.00008 -0.00004 -0.00002 -0.00004 0.00005 -0.00003 0.00001 -0.00014 0.00008 0.00001 -0.00003 -0.00009 0.00012 0.00001 0.00008 -0.00009 -0.00039 0.00042 -0.00003 -0.00235 -0.00204 -0.00225 -0.00197 -0.00195 -0.00158 0.00105 0.00091 0.00055 0.00042 0.00077 0.00063 -0.00004 -0.00003 0.00009 0.00012 0.00013 0.00015 0.00018 0.00020 -0.00001 0.00001 -0.00003 -0.00009 -0.00007 -0.00011 0.00017 0.00033 0.00033 0.00024 0.00040 0.00039 -0.00005 -0.00005 -0.00008 -0.00023 -0.00022 -0.00025 0.00013 0.00017 0.00015 0.00031 0.00035 0.00034 0.00000 -0.00002 0.00004 -0.00004 -0.00007 0.00000 -0.00002 -0.00004 0.00003 0.00034 0.00035 0.00031 0.00033 0.00030 0.00031 -0.00014 -0.00014 -0.00022 -0.00013 -0.00014 -0.00022 -0.00016 -0.00017 -0.00025 -0.00013 -0.00013 -0.00022 -0.00022 -0.00024 -0.00024 -0.00036 -0.00022 -0.00037 -0.00022 -0.00012 -0.00002 0.00011 0.00002 -0.00007 0.00000 0.00004 0.00001 0.00000 0.00005 0.00001 0.00003 -0.00007 -0.00003 -0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00008 0.00001 -0.00012 0.00010 -0.00005 0.00002 0.00014 -0.00015 -0.00003 -0.00004 -0.00004 0.00005 0.00013 0.00017 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00007 0.00002 -0.00004 -0.00002 -0.00004 0.00002 0.00005 0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00007 0.00012 -0.00009 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00003 -0.00004 -0.00010 0.00004 0.00006 -0.00011 -0.00022 -0.00022 0.00002 -0.00002 0.00006 0.00086 0.00093 0.00082 0.00089 0.00094 0.00101 0.00004 0.00006 0.00003 0.00001 -0.00002 -0.00009 -0.00011 -0.00014 -0.00007 -0.00006 -0.00006 0.00005 0.00006 0.00005 0.00027 0.00009 0.00011 0.00016 -0.00003 -0.00001 -0.00005 0.00000 0.00003 -0.00046 -0.00041 -0.00038 -0.00001 0.00001 -0.00001 0.00040 0.00042 0.00040 0.00005 0.00002 0.00001 0.00007 0.00005 0.00004 0.00007 0.00005 0.00004 0.00046 0.00048 0.00048 0.00050 0.00044 0.00046 0.00006 0.00004 0.00005 0.00002 0.00001 0.00001 0.00010 0.00009 0.00009 0.00057 0.00041 0.00071 0.00055 0.00072 0.00056 -0.00006 -0.00014 0.00011 0.00003 -0.00027 0.00030 0.00011 0.00000 0.00011 0.00000 -0.00002 -0.00003 0.00001 0.00006 -0.00003 0.00005 -0.00011 -0.00014 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00007 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00001 -0.00001 0.00007 0.00000 -0.00004 0.00044 -0.00022 0.00031 0.00000 -0.00016 -0.00025 -0.00006 0.00012 -0.00027 -0.00002 0.00000 -0.00003 0.00017 0.00016 0.00019 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00006 0.00005 -0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00002 0.00011 -0.00005 -0.00003 -0.00003 0.00006 0.00002 -0.00005 -0.00002 -0.00001 0.00001 -0.00003 -0.00006 0.00009 0.00002 0.00012 -0.00014 -0.00049 0.00046 0.00003 -0.00246 -0.00226 -0.00247 -0.00196 -0.00197 -0.00152 0.00190 0.00184 0.00137 0.00131 0.00171 0.00164 0.00000 0.00003 0.00012 0.00013 0.00011 0.00006 0.00007 0.00005 -0.00008 -0.00005 -0.00010 -0.00004 -0.00002 -0.00006 0.00045 0.00043 0.00044 0.00040 0.00037 0.00038 -0.00010 -0.00004 -0.00005 -0.00069 -0.00064 -0.00064 0.00012 0.00018 0.00014 0.00071 0.00077 0.00073 0.00004 0.00000 0.00005 0.00003 -0.00002 0.00004 0.00006 0.00001 0.00007 0.00080 0.00083 0.00080 0.00083 0.00074 0.00077 -0.00008 -0.00010 -0.00018 -0.00011 -0.00013 -0.00021 -0.00006 -0.00008 -0.00016 0.00044 0.00028 0.00049 0.00033 0.00048 0.00032 -0.00042 -0.00036 -0.00026 -0.00019 3.25828 3.30529 3.01305 3.44409 2.64210 1.88181 2.36268 1.87143 1.87453 2.80074 2.80958 2.79694 2.77584 2.78773 1.94269 2.96254 2.11940 2.08809 2.87076 2.09032 2.92538 2.08899 2.11955 2.08679 2.09208 2.85973 2.09728 2.11379 2.56092 2.07879 2.07018 1.74521 2.06966 1.73753 1.96409 1.85129 2.05547 1.91148 2.01343 1.96098 1.94814 1.96288 1.97627 1.97336 1.96130 2.01388 1.90078 1.95407 1.90453 1.89962 1.91058 1.89396 1.97669 1.90838 1.91260 1.90248 1.86092 1.90114 1.90884 1.89618 1.93946 1.91930 1.91773 1.88207 1.97483 1.89812 1.89463 1.92486 1.88664 1.88237 1.94681 1.87413 1.97160 1.87877 1.92227 1.86541 2.14020 1.94473 2.19749 2.16478 2.01781 2.10022 2.10870 2.02197 2.15251 -1.12848 1.01174 -3.01943 2.38214 0.16901 -2.10214 -2.27656 0.86596 2.20209 -0.93856 -0.01526 3.12727 -0.00041 3.10126 1.02916 -1.07235 3.11390 -3.01062 1.17105 -0.92589 -1.04053 -3.13564 1.07968 3.00639 0.91128 -1.15659 2.84131 0.78682 -1.26544 -1.21327 3.01542 0.96316 0.86222 2.98748 -1.21309 -1.45525 0.67002 2.75263 -0.86788 -3.01315 1.22634 1.42376 -0.72151 -2.76520 -0.93280 -3.06136 1.17206 1.20194 -0.92662 -2.97638 -3.01377 1.14086 -0.90890 2.79039 -0.39271 -1.32341 1.77667 0.70071 -2.48239 0.94203 3.07241 -1.15676 3.02291 -1.12989 0.92412 -1.19126 0.93913 2.99314 2.38903 -0.78226 -1.84247 1.26943 0.18525 -2.98604 3.10136 -0.04124 -0.00920 3.13138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000014 0.009440 0.001416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.391043e-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 1 1 1 1 2 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 15 15 16 4 5 6 16 14 29 14 30 31 9 11 13 10 12 24 10 17 18 14 19 12 20 21 22 23 15 25 26 16 27 28 1.7243 1.7489 1.5944 1.8225 1.3981 0.9958 1.2503 0.9903 0.992 1.4821 1.4868 1.4801 1.469 1.4753 1.028 1.5677 1.1215 1.105 1.5192 1.1061 1.548 1.1054 1.1216 1.1043 1.1071 1.5133 1.1098 1.1186 1.3551 1.1 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 4 5 5 6 14 1 1 9 9 11 10 10 12 7 7 7 10 10 17 8 8 8 9 9 14 7 7 7 12 12 20 8 8 8 11 11 22 7 7 7 15 15 25 2 2 3 13 13 16 1 1 15 1 1 1 1 1 1 2 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 5 6 16 6 16 16 29 30 31 11 13 13 12 24 24 10 17 18 17 18 18 9 14 19 14 19 19 12 20 21 20 21 21 11 22 23 22 23 23 15 25 26 25 26 26 3 10 10 16 27 27 15 28 28 99.9679 118.5956 99.5355 112.5345 106.0807 117.7842 109.5232 115.3541 112.3713 111.6213 112.4643 113.2338 113.0555 112.365 115.3759 108.9083 111.9598 109.1218 108.8398 109.4674 108.5151 113.2582 109.3403 109.5807 109.0015 106.6258 108.9301 109.3707 108.6436 111.1229 109.9678 109.8774 107.8325 113.1505 108.7535 108.5484 110.289 108.0984 107.8534 111.5405 107.3784 112.9675 107.6466 110.1384 106.8798 122.6261 111.4279 125.9017 124.0316 115.6053 120.3415 120.8479 115.8241 123.3279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 6 16 4 6 16 4 4 5 5 6 6 29 29 11 11 11 13 13 13 9 9 9 13 13 13 9 9 9 11 11 11 12 12 12 24 24 24 10 10 10 24 24 24 7 7 7 17 17 17 18 18 18 8 8 9 9 19 19 7 7 7 20 20 20 21 21 21 7 7 25 25 26 26 13 13 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 4 4 4 5 5 5 16 16 16 16 16 16 14 14 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 30 30 30 31 31 31 15 28 15 28 15 28 3 10 10 17 18 10 17 18 12 20 21 12 20 21 15 25 26 15 25 26 9 14 19 9 14 19 11 22 23 11 22 23 8 14 19 8 14 19 8 14 19 2 3 2 3 2 3 8 22 23 8 22 23 8 22 23 16 27 16 27 16 27 1 28 1 -64.5161 58.0978 -172.8587 136.5987 9.7966 -120.3567 -130.5465 49.5106 126.0921 -53.8508 -0.9719 179.0852 -0.0233 177.6873 58.96 -61.4485 178.4066 -172.4992 67.0923 -53.0525 -59.6131 -179.6559 61.8665 172.2561 52.2133 -66.2643 162.7694 45.0571 -72.5294 -69.5381 172.7496 55.1631 49.4073 171.1727 -69.5021 -83.3399 38.4255 157.7507 -49.733 -172.6511 70.2561 81.5346 -41.3836 -158.4764 -53.4481 -175.4031 67.1514 68.8644 -53.0905 -170.5361 -172.6796 65.3655 -52.08 159.8319 -22.5485 -75.8718 101.7478 40.1054 -142.275 53.9787 176.042 -66.2673 173.206 -64.7306 52.9601 -68.2504 53.8129 171.5036 136.8557 -44.8365 -105.5936 72.7141 10.5869 -171.1054 177.7191 -2.3424 -0.5126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 235.06976099999986 AuxInfo=1/0/N:15,12,13,11,16,9,10,14,8,7,2,3,4,5,6,1/E:(13,14)/CRV:1.3,5.3,8.3,12.1,15.1,16.4/rA:31P4OO1OOO1NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s7;s8s11;s7;s2s3s10;s13;s1s15;s9;s9;s10;s11;s11;s12;s12;s8;s13;s13;s15;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.158163 0.000000 9.469146 2.279528 0.000000 1.625718 9.952530 10.512544 0.000000 1.624859 10.056265 10.061046 2.502651 0.000000 1.506497 9.507092 9.834454 2.590340 2.595696 0.000000 4.973436 4.235468 4.672353 5.962299 5.901823 5.327885 0.000000 7.294630 3.580819 2.639325 8.540191 7.864660 7.484441 2.892239 0.000000 6.343685 2.854796 3.447090 7.223353 7.201540 6.783860 1.468848 2.475291 0.000000 7.377766 2.346751 2.414699 8.427477 8.180865 7.608636 2.466657 1.461887 1.532132 0.000000 4.828799 5.018426 4.781523 6.103147 5.432384 5.133847 1.468603 2.473873 2.411970 2.851838 0.000000 6.129526 4.743225 4.096207 7.493373 6.681926 6.189641 2.468914 1.462870 2.855626 2.404127 1.530620 0.000000 4.126478 5.137652 5.790652 4.837652 5.126500 4.782888 1.461558 4.249860 2.412608 3.771750 2.412038 3.772379 0.000000 8.712473 1.355511 1.222074 9.682603 9.461900 9.041840 3.777360 2.366978 2.481009 1.495849 4.188684 3.687672 4.891700 0.000000 2.704923 6.505376 7.066962 3.523154 3.902718 3.306606 2.447372 5.161463 3.750881 4.913314 2.886786 4.293605 1.497862 6.190251 0.000000 1.745897 7.580614 7.911543 2.667604 2.661732 2.841772 3.496296 5.938391 4.755769 5.914590 3.508431 4.971155 2.506168 7.157902 1.340304 0.000000 6.540839 3.119003 3.366931 7.370860 7.213451 7.186449 2.126045 2.791679 1.099485 2.174553 2.725728 3.305875 2.659364 2.668310 4.073785 4.852202 0.000000 6.721050 2.581777 3.884139 7.405984 7.733572 7.156901 2.100987 3.411148 1.097394 2.157582 3.360394 3.836901 2.652044 2.761986 4.025629 5.149757 1.762524 0.000000 7.563150 2.601925 3.089145 8.609019 8.509409 7.599247 2.788616 2.098134 2.186460 1.097165 3.305099 2.710867 4.133482 2.111246 5.112186 6.236481 3.090174 2.477798 0.000000 4.015491 6.021581 5.829217 5.425446 4.614812 4.165982 2.128647 3.385947 3.376437 3.827618 1.095744 2.120308 2.699051 5.227483 2.555724 2.988175 3.743686 4.205902 4.092259 0.000000 4.981089 5.276419 4.791249 6.206775 5.317270 5.544730 2.125448 2.778127 2.719482 3.293555 1.098610 2.163018 2.664525 4.381624 3.244421 3.551038 2.572480 3.722830 4.005974 1.769043 0.000000 6.366426 5.630751 4.614662 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74217 1.22745 0.95191 1.02930 1.03730 0.13136 1.83320 1.83055 1.83329 0.16419 0.16558 0.16443 0.61444 0.56718 0.60227 0.34004 0.25657 0.14951 1.13228 0.85944 0.95099 0.86786 1.13135 1.10109 1.24862 0.33247 0.30119 0.47686 1.13250 0.85918 0.97746 0.83675 1.16998 1.19358 1.03117 0.32630 0.36290 0.30809 1.13219 0.85964 0.92342 0.93783 1.21747 1.07205 1.21550 0.52119 0.32436 0.48617 1.13215 0.85971 0.91893 0.93926 1.10357 1.21795 1.19383 0.37966 0.47195 0.49611 1.13257 0.85914 0.95823 0.98925 1.19146 1.14244 1.04671 0.48383 0.45332 0.35609 1.15938 0.83085 0.83306 0.74551 0.89635 0.90861 1.21991 0.04523 0.02052 0.37571 1.15939 0.83086 0.84476 0.75145 1.06404 0.99501 0.98891 0.26939 0.19377 0.13105 1.17427 0.81412 0.73271 0.61732 0.81203 0.92403 0.92441 0.03695 0.18048 0.19546 1.17423 0.81401 0.73402 0.56803 0.87466 0.82905 0.94590 0.05320 0.02270 0.21417 1.17426 0.81416 0.73153 0.61112 0.94050 0.81232 0.91163 0.15639 0.03325 0.17635 1.17425 0.81419 0.73032 0.63247 0.80205 0.91499 0.94474 0.07967 0.16482 0.23987 1.17426 0.81412 0.73623 0.63199 0.84514 0.90060 0.93044 0.04705 0.15308 0.20043 1.17456 0.81385 0.80826 0.20188 0.90466 0.79313 0.77676 0.14947 0.09620 0.15448 1.17450 0.81392 0.76635 0.47017 0.89155 0.71184 0.96420 -0.01621 0.16308 0.10807 1.17423 0.81410 0.74106 0.65237 0.91828 0.82640 0.95872 0.13282 0.26372 0.23594 0.51839 0.29388 0.51645 0.22662 0.51234 0.19850 0.51797 0.23935 0.51932 0.29806 0.51848 0.24612 0.51661 0.25126 0.51006 0.23439 0.51498 0.24928 0.51923 0.28161 0.51458 0.19579 0.50904 0.19785 0.47720 0.13778 0.47237 0.13255 0.46478 0.12233 1.0073 -4.2149 -3.9052 5.8335 -119.8739 -96.9130 -107.0292 -9.8595 19.2633 1.5198 -11.9352 11.0257 0.9095 -9.8595 19.2633 1.5198 121.5752 -14.8802 0.1214 17.6215 -79.0852 -70.3496 56.3461 -6.7870 -9.7655 6.1549 -7638.6156 -718.5839 -338.9729 -690.8151 610.7606 -11.5199 -1.3142 15.8523 -1.3103 -1266.0830 -1473.4497 -181.7982 30.1129 18.5456 49.6981 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 0 235.06976099999986 AuxInfo=1/0/N:15,12,13,11,16,9,10,14,8,7,2,3,4,5,6,1/E:(13,14)/CRV:1.3,5.3,8.3,12.1,15.1,16.4/rA:31P4OO1OOO1NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s7;s8s11;s7;s2s3s10;s13;s1s15;s9;s9;s10;s11;s11;s12;s12;s8;s13;s13;s15;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.364049 0.000000 9.787254 2.324382 0.000000 1.724347 10.306325 10.843412 0.000000 1.748924 10.389131 10.463676 2.660102 0.000000 1.594377 9.399054 10.025686 2.854319 2.781736 0.000000 5.156429 4.403258 4.647899 6.282825 6.008280 5.436152 0.000000 7.683236 3.651557 2.802691 9.003074 8.195010 7.788451 2.905157 0.000000 6.536100 3.066352 3.386287 7.516126 7.429186 6.828393 1.482059 2.536591 0.000000 7.576706 2.411291 2.469543 8.743501 8.375427 7.651963 2.481938 1.468973 1.567700 0.000000 5.303404 5.203450 4.815262 6.613635 5.730297 5.658682 1.486778 2.523579 2.455779 2.904648 0.000000 6.526390 4.853494 4.235752 7.963065 6.897952 6.613624 2.476607 1.475273 2.911895 2.455954 1.548007 0.000000 4.216769 5.378030 5.794704 5.068102 5.229581 4.773593 1.480053 4.340288 2.462393 3.824109 2.477337 3.820458 0.000000 8.953863 1.398082 1.250290 10.009913 9.778164 9.085271 3.809028 2.437997 2.513239 1.519156 4.262281 3.774187 4.973700 0.000000 2.773242 6.617095 7.098204 3.830755 3.936004 3.270030 2.474976 5.248179 3.782912 4.918001 3.062568 4.372551 1.513343 6.229178 0.000000 1.822532 7.866320 8.197465 2.708545 2.854147 2.927918 3.652094 6.328543 4.937913 6.133157 3.931894 5.340013 2.534183 7.419104 1.355145 0.000000 6.948549 3.408899 3.196904 7.813375 7.702070 7.459402 2.167381 2.866148 1.121546 2.202524 2.759916 3.347367 2.816247 2.690131 4.265890 5.226382 0.000000 6.716851 2.810084 3.822690 7.541292 7.819169 6.942588 2.119051 3.467885 1.104975 2.198473 3.406786 3.896861 2.655195 2.794416 3.956611 5.151445 1.807184 0.000000 7.514909 2.532129 3.258063 8.731646 8.437124 7.366101 2.743321 2.114365 2.161840 1.106140 3.344408 2.789615 4.060808 2.149807 4.935973 6.239842 3.084748 2.434142 0.000000 4.455342 6.193820 5.903393 5.890088 4.744971 4.792706 2.117393 3.463535 3.402337 3.895576 1.105449 2.187943 2.660261 5.316229 2.658283 3.321365 3.762548 4.222583 4.148364 0.000000 5.725931 5.497717 4.754059 6.887680 5.972729 6.336224 2.161122 2.861676 2.751876 3.340122 1.121621 2.198877 2.814890 4.442151 3.593059 4.219381 2.580498 3.760483 4.047230 1.799848 0.000000 6.958937 5.730099 4.748279 8.444591 7.063877 7.098590 3.437270 2.107933 3.894612 3.392731 2.191182 1.104281 4.651865 4.532052 5.086201 5.874935 4.134914 4.930942 3.793489 2.561714 2.498392 0.000000 6.377269 5.060466 4.834600 7.901608 6.853677 6.199205 2.752286 2.107401 3.354195 2.782648 2.164881 1.107078 4.074804 4.184775 4.363913 5.412041 4.056870 4.149472 2.662178 2.453556 3.095694 1.787364 0.000000 8.272005 3.904812 2.422434 9.532038 8.667283 8.525764 3.509716 1.028049 2.967680 2.089025 2.978638 2.129144 4.825734 2.531468 5.849447 6.826755 2.906526 3.939749 2.966613 3.963384 2.927516 2.378141 2.986991 0.000000 4.713781 5.080246 5.888073 5.325346 5.956602 5.166109 2.098449 4.844816 2.569495 4.005028 3.407329 4.574813 1.109823 4.963464 2.130776 3.133840 2.992238 2.277245 4.129294 3.699573 3.757526 5.510368 4.744508 5.356039 0.000000 4.482835 5.826059 5.938240 5.140307 5.259749 5.350901 2.175724 4.694481 2.872981 4.313656 2.754065 4.222603 1.118572 5.306382 2.169567 2.665404 2.778000 3.184242 4.782299 2.975072 2.630765 4.897177 4.710366 4.960805 1.789927 0.000000 2.911154 6.605450 7.276475 4.160376 4.200925 2.823248 2.711884 5.275211 4.032486 4.921660 3.341683 4.358971 2.222434 6.304899 1.100046 2.133683 4.746822 4.135026 4.700177 2.875615 4.133124 5.123896 4.072645 6.026143 2.624044 3.127417 0.000000 2.502250 8.174189 8.331825 2.893240 3.097270 3.873404 4.049332 6.651397 5.185706 6.489759 4.230723 5.739162 2.824729 7.668469 2.160535 1.095514 5.241683 5.439999 6.761963 3.732050 4.228498 6.196413 6.000984 7.002330 3.427171 2.497197 3.129052 0.000000 10.288102 0.995813 2.407693 11.178263 11.302693 10.366107 5.309715 4.381356 3.908530 3.279978 6.059861 5.682766 6.230542 1.968962 7.527168 8.746364 4.053277 3.638973 3.488980 7.085420 6.245813 6.485114 5.955082 4.460103 5.895449 6.584818 7.563496 8.991553 0.000000 2.327362 11.240516 11.796235 0.990330 2.906822 3.148562 7.206810 9.886247 8.468866 9.659557 7.488547 8.794671 6.032115 10.951717 4.742102 3.636978 8.789213 8.491384 9.606983 6.703372 7.783530 9.235303 8.680376 10.433674 6.284502 6.122459 4.962221 3.827670 12.123191 0.000000 2.315878 10.678438 10.717974 3.445261 0.991951 2.800302 6.321601 8.290271 7.784141 8.577326 5.919927 6.916011 5.735602 10.030490 4.404416 3.529245 8.132327 8.227468 8.572215 4.859519 6.256816 7.000019 6.768127 8.803721 6.508465 5.875053 4.471399 3.926237 11.615717 3.555217 0.000000 1.3096311 0.1406879 0.1346683 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= 187 188 188 188 188 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 42575 LenC2= 7156 LenP2D= 22985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.03D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1139.01976599264 -1139.16901108157 -0.149245088932 -1139.24951430187 -0.080503220292 -1138.24182003537 1.007694266497 -1139.51728462782 -1.275464592447 -1139.55225757300 -0.034972945184 -1139.57816194541 -0.025904372409 -1139.58244553761 -0.004283592201 -1139.58282417102 -0.000378633409 -1139.58286400101 -0.000039829992 -1139.58273654141 0.000127459607 -1139.58273602831 0.000000513093 -1139.58273693247 -0.000000904154 -1139.58273698306 -0.000000050597 -1139.58273703226 -0.000000049199 -1139.58273703413 -0.000000001865 -1139.58273703433 -0.000000000204 -1139.58273703438 -0.000000000047 -1139.58273703437 0.000000000005 -1139.58273703 19 1.136547740170e+03 -5.202943152825e+03 1.666073355904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.96289542e-01 -1.65826537e+00 -1.53641213e+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 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012185260 -0.003034745 -0.015346067 0.000163645 -0.029572946 0.013409922 0.027736131 0.016687445 -0.025983605 -0.034808414 -0.054146513 0.000108145 -0.010781008 0.032372398 -0.050210339 -0.001987833 0.032158034 0.078943451 -0.000179490 0.004115079 0.008007360 -0.001213399 0.011148240 0.007667367 -0.002687852 -0.015346858 0.016531605 -0.000113651 0.008846983 -0.007302211 -0.004945680 0.013322399 0.013373374 -0.002720260 0.003547047 -0.000181940 -0.004750171 -0.006967952 0.005773169 -0.014080759 0.002258304 0.011167709 0.004679602 -0.002725643 0.006781932 0.024356210 -0.003761906 -0.019934009 0.003569683 0.001717299 -0.014662631 -0.000450376 -0.005309101 0.002182897 -0.004333723 -0.002234703 0.005226858 -0.007755963 -0.003680325 0.001128176 0.000237657 0.001234238 -0.015070693 -0.000816753 0.005571893 -0.002728920 -0.000607639 -0.001987301 0.005366237 0.009471870 0.003527077 -0.009277287 0.004912411 -0.006709954 0.003297415 -0.002739244 -0.000331315 -0.014550037 0.002653857 0.001955028 0.009277144 -0.002253074 0.002599742 -0.008009648 0.010813214 -0.002987259 -0.003958966 -0.002153953 -0.004557215 -0.001604790 -0.001400298 0.002292529 0.000578383 0.078943451 0.015597267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1139.62868746313 -1139.62871501467 -0.000027551535 -1139.62871154819 0.000003466483 -1139.62871576077 -0.000004212588 -1139.62871584771 -0.000000086936 -1139.62871588331 -0.000000035600 -1139.62871588621 -0.000000002900 -1139.62871588645 -0.000000000239 -1139.62871588645 -0.000000000005 -1139.62871588646 -0.000000000004 -1139.62871589 10 1.134974173502e+03 -5.124532830942e+03 1.628082877283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.502844 -18.824520 -18.796440 -18.794418 -18.781151 -18.746999 -14.010866 -13.989428 -10.049248 -9.955268 -9.948967 -9.946183 -9.939798 -9.937375 -9.928677 -9.928438 -6.473790 -4.690802 -4.690533 -4.687948 -1.030673 -0.973563 -0.951132 -0.934433 -0.879963 -0.873780 -0.827805 -0.748448 -0.719599 -0.672913 -0.638212 -0.608257 -0.588335 -0.557887 -0.526521 -0.521097 -0.493203 -0.483950 -0.458381 -0.446241 -0.439138 -0.430661 -0.426348 -0.412409 -0.408585 -0.399105 -0.391591 -0.386334 -0.360865 -0.358970 -0.348064 -0.346235 -0.342003 -0.331258 -0.320317 -0.316763 -0.315912 -0.295218 -0.288903 -0.283643 -0.265232 -0.248150 -0.243789 -0.240946 -0.192643 -0.172666 -0.079536 -0.064075 -0.037645 0.025226 0.026157 0.028167 0.063967 0.065787 0.070652 0.073955 0.085389 0.093026 0.102302 0.104173 0.110880 0.115124 0.124259 0.128681 0.134546 0.145184 0.154843 0.157328 0.162355 0.177566 0.183005 0.189743 0.199405 0.212726 0.225184 0.233613 0.247018 0.251388 0.275547 0.285469 0.294521 0.304235 0.310483 0.314478 0.326128 0.329911 0.332509 0.346670 0.361488 0.365462 0.382402 0.388728 0.396650 0.408916 0.415494 0.425201 0.439927 0.449027 0.462513 0.472197 0.481292 0.500482 0.506063 0.515856 0.560429 0.566462 0.586267 0.592153 0.603356 0.610772 0.616597 0.646455 0.661057 0.674458 0.696374 0.705436 0.717559 0.738853 0.742514 0.754730 0.767362 0.786279 0.791533 0.803810 0.815641 0.827874 0.837926 0.856627 0.865307 0.879844 0.905245 0.924391 0.943294 0.952670 0.960691 0.985759 1.001046 1.017946 1.043476 1.048839 1.070649 1.098026 1.115912 1.137318 1.183429 1.202661 1.216110 1.224914 1.295707 1.311596 1.345230 1.458058 1.461159 1.515521 1.527823 1.600010 1.677106 1.695984 4.604300 4.658714 4.674815 6.178367 22.375763 22.419786 22.507602 22.574479 22.589154 22.614153 22.655110 22.675372 31.509038 31.523479 41.371698 41.446121 41.457120 41.507347 41.514652 166.533659 106.133117 29.115997 29.117923 29.118352 29.117183 29.119292 22.049176 22.048457 15.956515 15.957017 15.957391 15.955639 15.957525 15.953421 15.957916 15.958092 15.606789 14.673439 14.672107 14.674936 2.510695 2.546508 2.846506 2.753904 2.837999 1.676538 1.834419 1.635624 1.528902 1.658835 1.725851 1.840218 1.667687 1.900534 1.259545 1.420115 1.978386 1.443238 1.488424 1.467024 1.432495 1.490480 1.558431 1.495128 1.639568 1.764845 1.833968 1.536514 1.743425 1.452734 1.888618 1.480875 1.841326 1.706333 1.866357 1.750972 1.304210 2.210112 2.396901 1.902926 1.760047 2.419762 2.231899 2.235596 1.683582 1.738747 1.629006 2.333559 3.061452 1.801420 1.955578 2.059164 1.673381 1.572814 1.490172 1.795145 1.996752 1.430742 1.428270 1.179946 1.500440 1.297841 1.500759 1.349609 2.122391 1.359055 1.365137 1.392053 1.488220 1.624332 1.872012 1.500892 1.444176 1.689781 1.703437 1.417226 1.546827 1.445516 1.701399 1.867344 1.767006 1.797393 1.733082 1.579711 2.149373 1.691468 1.854683 1.704720 1.786275 1.706531 2.228582 1.649294 1.595019 2.494098 2.456475 2.136369 1.848508 2.632572 2.637752 3.038782 2.559300 2.023451 2.475996 2.175093 2.188939 2.848487 2.343602 2.439922 2.315448 2.457642 2.498500 2.399501 2.463832 2.323878 2.543594 2.478600 2.398253 2.441521 2.656291 2.823935 2.664198 2.604912 2.756213 2.605027 2.701707 3.124000 2.638276 3.056025 2.966964 2.845857 2.692157 2.788501 2.666466 3.008149 2.883517 2.615950 2.669940 2.750366 2.804739 2.798704 2.666303 2.759462 2.661661 2.831807 2.743714 2.836322 2.746266 3.026710 3.112766 4.484862 2.925700 4.768961 3.255284 3.741644 3.993318 4.710138 4.918307 5.103514 11.470425 11.493883 11.517949 25.428423 57.400269 57.400209 57.402041 57.397784 57.406289 57.384938 57.389242 57.396523 80.072675 80.072568 105.859189 105.854046 105.852716 105.848152 105.842467 431.366771 1.134974173502D+03 PT6593.100S Tue Aug 1 05:15:51 2017 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 P O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H 1.359283 -0.402135 -0.197908 -0.689828 -0.713107 -0.613050 -0.035124 -0.228629 -0.411801 -0.229981 -0.361519 -0.497367 -0.433332 0.126748 -0.047469 -0.717635 0.187731 0.256925 0.289162 0.242681 0.182619 0.235400 0.232138 0.255551 0.235737 0.199158 0.289633 0.293117 0.385023 0.395087 0.412891 0.00000 -18.74700 -14.01087 -13.98943 -10.04925 -9.95527 -9.94897 -9.94618 -9.93980 -9.93738 -9.92868 -9.92844 -6.47379 -4.69080 -4.69053 -4.68795 -1.03067 -0.97356 -0.95113 -0.93443 -0.87996 -0.87378 -0.82780 -0.74845 -0.71960 -0.67291 -0.63821 -0.60826 -0.58834 -0.55789 -0.52652 -0.52110 -0.49320 -0.48395 -0.45838 -0.44624 -0.43914 -0.43066 -0.42635 -0.41241 -0.40858 -0.39911 -0.39159 -0.38633 -0.36086 -0.35897 -0.34806 -0.34624 -0.34200 -0.33126 -0.32032 -0.31676 -0.31591 -0.29522 -0.28890 -0.28364 -0.26523 -0.24815 -0.24379 -0.24095 -0.19264 -0.17267 -0.07954 -0.06408 -0.03764 0.02523 0.02616 0.02817 0.06397 0.06579 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166.53366 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74226 1.22731 0.95383 1.02759 1.05069 0.24258 1.83127 1.82714 1.83153 0.16492 0.16663 0.16427 0.58100 0.51898 0.58841 0.37737 0.30939 0.14700 1.13237 0.85936 0.95523 0.88759 1.11379 1.10945 1.22094 0.33070 0.34373 0.45848 1.13255 0.85915 0.97852 0.85001 1.16198 1.16879 1.04240 0.32774 0.39642 0.31084 1.13238 0.85950 0.93789 0.95556 1.02550 1.15595 1.25377 0.30390 0.49549 0.55204 1.13240 0.85949 0.93935 0.95429 1.26325 1.01767 1.14546 0.55162 0.31692 0.48875 1.13273 0.85905 0.96605 1.00397 1.19714 1.16950 0.94294 0.51131 0.50144 0.34318 1.15939 0.83090 0.82999 0.75052 0.89434 0.90120 1.21581 0.06753 0.03645 0.39711 1.15929 0.83107 0.82958 0.74615 0.99581 0.96497 1.10217 0.21618 0.17318 0.28145 1.17435 0.81415 0.73201 0.63543 0.79962 0.90428 0.92072 0.05083 0.16375 0.18681 1.17431 0.81405 0.73268 0.58146 0.85853 0.81522 0.94311 0.03117 0.00774 0.20529 1.17434 0.81418 0.73231 0.62256 0.93268 0.80076 0.89678 0.14351 0.04308 0.16356 1.17431 0.81424 0.73154 0.63291 0.79114 0.90436 0.94074 0.08761 0.16083 0.22290 1.17432 0.81416 0.73504 0.65117 0.83733 0.88672 0.92169 0.05790 0.14228 0.19002 1.17468 0.81384 0.80932 0.26122 0.89618 0.76447 0.75934 0.13552 0.12197 0.12730 1.17454 0.81398 0.76879 0.46692 0.90257 0.69983 0.94731 -0.06617 0.21200 0.11264 1.17435 0.81414 0.74247 0.67747 0.88888 0.81135 0.93868 0.08030 0.26160 0.22955 0.50929 0.30671 0.51392 0.24506 0.50903 0.22263 0.51457 0.26560 0.50989 0.30906 0.51439 0.26345 0.51281 0.26381 0.49623 0.21774 0.50834 0.25971 0.51016 0.28486 0.50642 0.19936 0.50451 0.21635 0.47203 0.14469 0.47025 0.13628 0.47084 0.14269 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 P O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H 1.247820 -0.411654 -0.228396 -0.671978 -0.669203 -0.627304 -0.083242 -0.299837 -0.381942 -0.163546 -0.323756 -0.460598 -0.410641 0.136154 -0.032406 -0.618795 0.184007 0.241017 0.268335 0.219835 0.181054 0.222165 0.223373 0.286027 0.231946 0.204980 0.294217 0.279144 0.383279 0.393472 0.386472 0.00000 6.45372446e-02 -2.82424151e-01 -8.30134907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1640 -0.7179 -2.1100 2.2348 -104.5993 -97.0245 -112.0970 -14.7715 6.3913 -0.1336 -0.0257 7.5491 -7.5234 -14.7715 6.3913 -0.1336 -3.6525 44.6347 -15.3630 36.6249 -48.8539 17.0666 72.5458 10.1520 -2.0173 -9.8397 -7066.6214 -783.1000 -406.6055 -530.0343 148.6351 -289.2359 -12.7429 -7.2933 19.3104 -1334.2400 -1696.4988 -209.5221 -10.0121 -63.3942 -34.7818 0 -1139.6287159 3.337E-9 2.553E-5 -0.0191414,5.6125893,-5.5934479,-10.9822817,4.7517427,-0.0993325 C01 [X(C8H15N2O5P1)] 0.0645372 -0.2824242 -0.8301349 @ -0.000046444 -0.000119081 -0.000099295 -0.000000188 -0.000012694 -0.000003175 0.000011714 0.000000100 0.000002784 0.000031998 0.000075251 0.000037285 -0.000014882 0.000051923 -0.000034436 0.000012530 0.000018418 0.000086737 0.000001106 0.000013494 0.000021583 -0.000023099 -0.000028048 -0.000015751 0.000017875 -0.000015593 -0.000008754 0.000025626 0.000005964 -0.000012552 -0.000008388 -0.000002027 -0.000017548 0.000029298 0.000001905 0.000014126 -0.000033639 -0.000012066 -0.000005691 -0.000028807 0.000005501 0.000010102 0.000033334 0.000003670 0.000025898 -0.000004626 -0.000011865 -0.000049968 -0.000003027 0.000000012 0.000005884 -0.000001774 0.000004159 -0.000000929 -0.000003054 -0.000003110 0.000007902 0.000001201 -0.000000233 0.000002930 0.000002524 -0.000002204 0.000007367 0.000003073 -0.000004233 0.000004748 -0.000002974 -0.000000968 0.000003476 0.000005266 0.000003811 0.000018598 -0.000003072 -0.000007370 -0.000008825 0.000003383 0.000012620 0.000009612 -0.000013521 0.000009007 -0.000007058 0.000011184 0.000021245 0.000003109 -0.000004155 -0.000003480 0.000001829 0.000001997 -0.000000887 -0.000000763 -0.000000459 -0.000003220 0.000000778 235.06976099999986 AuxInfo=1/0/N:15,12,13,11,16,9,10,14,8,7,2,3,4,5,6,1/E:(13,14)/CRV:1.3,5.3,8.3,12.1,15.1,16.4/rA:31P4OO1OOO1NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s7;s8s11;s7;s2s3s10;s13;s1s15;s9;s9;s10;s11;s11;s12;s12;s8;s13;s13;s15;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000107733 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C8H15N2O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 235.06976099999986 0 1 AuxInfo=1/0/N:15,12,13,11,16,9,10,14,8,7,2,3,4,5,6,1/E:(13,14)/CRV:1.3,5.3,8.3,12.1,15.1,16.4/rA:31P4OO1OOO1NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s7;s8s11;s7;s2s3s10;s13;s1s15;s9;s9;s10;s11;s11;s12;s12;s8;s13;s13;s15;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27547.inp" -scrdir="/scratch/" chk=000107733-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 000107733 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 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000157 0.000045 0.042827 0.011340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.496766e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.8470739357 198 456 198 66 66 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 31 31 31 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 0 235.06976099999986 AuxInfo=1/0/N:15,12,13,11,16,9,10,14,8,7,2,3,4,5,6,1/E:(13,14)/CRV:1.3,5.3,8.3,12.1,15.1,16.4/rA:31P4OO1OOO1NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s7;s8s11;s7;s2s3s10;s13;s1s15;s9;s9;s10;s11;s11;s12;s12;s8;s13;s13;s15;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.364049 0.000000 9.787253 2.324382 0.000000 1.724347 10.306325 10.843412 0.000000 1.748924 10.389130 10.463675 2.660102 0.000000 1.594378 9.399054 10.025686 2.854319 2.781736 0.000000 5.156428 4.403258 4.647898 6.282826 6.008280 5.436153 0.000000 7.683235 3.651558 2.802691 9.003073 8.195010 7.788451 2.905157 0.000000 6.536099 3.066352 3.386287 7.516126 7.429185 6.828393 1.482059 2.536591 0.000000 7.576706 2.411291 2.469542 8.743501 8.375427 7.651963 2.481938 1.468973 1.567701 0.000000 5.303403 5.203450 4.815261 6.613635 5.730297 5.658682 1.486778 2.523579 2.455779 2.904648 0.000000 6.526389 4.853494 4.235752 7.963064 6.897951 6.613623 2.476606 1.475273 2.911895 2.455954 1.548007 0.000000 4.216769 5.378030 5.794704 5.068102 5.229581 4.773593 1.480053 4.340288 2.462393 3.824109 2.477336 3.820457 0.000000 8.953862 1.398082 1.250289 10.009913 9.778163 9.085271 3.809028 2.437998 2.513239 1.519156 4.262281 3.774187 4.973700 0.000000 2.773241 6.617095 7.098204 3.830754 3.936004 3.270030 2.474976 5.248179 3.782912 4.918001 3.062568 4.372551 1.513343 6.229178 0.000000 1.822532 7.866320 8.197464 2.708545 2.854147 2.927918 3.652094 6.328542 4.937913 6.133157 3.931894 5.340013 2.534183 7.419104 1.355145 0.000000 6.948549 3.408898 3.196904 7.813375 7.702070 7.459402 2.167381 2.866148 1.121546 2.202524 2.759915 3.347366 2.816247 2.690131 4.265890 5.226382 0.000000 6.716851 2.810083 3.822690 7.541292 7.819169 6.942588 2.119051 3.467886 1.104975 2.198474 3.406786 3.896861 2.655195 2.794416 3.956611 5.151446 1.807184 0.000000 7.514908 2.532130 3.258063 8.731646 8.437124 7.366100 2.743320 2.114366 2.161839 1.106141 3.344408 2.789615 4.060808 2.149807 4.935973 6.239842 3.084748 2.434142 0.000000 4.455342 6.193820 5.903392 5.890088 4.744970 4.792706 2.117393 3.463535 3.402337 3.895576 1.105449 2.187943 2.660261 5.316229 2.658283 3.321365 3.762548 4.222583 4.148364 0.000000 5.725931 5.497717 4.754059 6.887679 5.972729 6.336224 2.161122 2.861675 2.751876 3.340121 1.121621 2.198876 2.814889 4.442151 3.593059 4.219381 2.580498 3.760483 4.047230 1.799848 0.000000 6.958937 5.730099 4.748279 8.444592 7.063877 7.098590 3.437270 2.107933 3.894612 3.392731 2.191182 1.104282 4.651865 4.532051 5.086202 5.874936 4.134914 4.930943 3.793489 2.561715 2.498392 0.000000 6.377269 5.060466 4.834600 7.901609 6.853677 6.199205 2.752286 2.107401 3.354195 2.782648 2.164881 1.107078 4.074805 4.184774 4.363914 5.412041 4.056870 4.149473 2.662179 2.453557 3.095695 1.787364 0.000000 8.272004 3.904812 2.422434 9.532038 8.667282 8.525764 3.509716 1.028049 2.967681 2.089025 2.978638 2.129145 4.825734 2.531468 5.849447 6.826755 2.906527 3.939750 2.966613 3.963384 2.927516 2.378141 2.986991 0.000000 4.713781 5.080246 5.888073 5.325346 5.956602 5.166109 2.098450 4.844816 2.569495 4.005028 3.407329 4.574813 1.109824 4.963464 2.130776 3.133840 2.992238 2.277245 4.129294 3.699573 3.757526 5.510369 4.744509 5.356039 0.000000 4.482835 5.826059 5.938240 5.140307 5.259749 5.350901 2.175725 4.694481 2.872982 4.313656 2.754065 4.222603 1.118571 5.306383 2.169567 2.665403 2.778001 3.184242 4.782299 2.975072 2.630765 4.897178 4.710367 4.960806 1.789927 0.000000 2.911154 6.605450 7.276474 4.160376 4.200925 2.823248 2.711885 5.275212 4.032486 4.921660 3.341683 4.358971 2.222434 6.304899 1.100046 2.133684 4.746822 4.135027 4.700176 2.875616 4.133124 5.123897 4.072645 6.026143 2.624044 3.127417 0.000000 2.502250 8.174189 8.331825 2.893240 3.097270 3.873405 4.049333 6.651397 5.185706 6.489760 4.230723 5.739162 2.824729 7.668470 2.160535 1.095513 5.241684 5.439999 6.761963 3.732050 4.228498 6.196414 6.000985 7.002330 3.427171 2.497196 3.129053 0.000000 10.288102 0.995813 2.407693 11.178263 11.302693 10.366108 5.309715 4.381357 3.908531 3.279978 6.059861 5.682766 6.230543 1.968962 7.527168 8.746364 4.053277 3.638973 3.488980 7.085421 6.245813 6.485115 5.955083 4.460103 5.895450 6.584819 7.563496 8.991553 0.000000 2.327362 11.240516 11.796234 0.990330 2.906821 3.148561 7.206810 9.886246 8.468865 9.659556 7.488547 8.794670 6.032114 10.951716 4.742101 3.636978 8.789213 8.491384 9.606983 6.703371 7.783530 9.235302 8.680376 10.433673 6.284501 6.122459 4.962220 3.827670 12.123191 0.000000 2.315878 10.678438 10.717974 3.445261 0.991951 2.800303 6.321602 8.290271 7.784142 8.577327 5.919927 6.916011 5.735603 10.030491 4.404417 3.529246 8.132327 8.227469 8.572216 4.859519 6.256816 7.000020 6.768128 8.803721 6.508465 5.875053 4.471399 3.926237 11.615718 3.555217 0.000000 C8H15N2O5P 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 0 235.06976099999986 AuxInfo=1/0/N:15,12,13,11,16,9,10,14,8,7,2,3,4,5,6,1/E:(13,14)/CRV:1.3,5.3,8.3,12.1,15.1,16.4/rA:31P4OO1OOO1NNCCCCCC3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1;s1;;;s7;s8s9;s7;s8s11;s7;s2s3s10;s13;s1s15;s9;s9;s10;s11;s11;s12;s12;s8;s13;s13;s15;s16;s2;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3096311 0.1406879 0.1346683 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= 8515 NPrTT= 42575 LenC2= 7156 LenP2D= 22985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.03D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 187 187 187 187 187 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1139.06721561497 -1139.21179554816 -0.144579933189 -1139.13391461230 0.077880935855 -1138.49839993908 0.635514673226 -1138.49858099667 -0.000181057595 -1137.58825729941 0.910323697264 -1136.91796520987 0.670292089543 -1138.85156793147 -1.933602721601 -1139.55549310745 -0.703925175982 -1139.58283602367 -0.027342916226 -1139.62214503011 -0.039309006436 -1139.62772182524 -0.005576795131 -1139.62850318641 -0.000781361167 -1139.62872295010 -0.000219763689 -1139.62873865094 -0.000015700845 -1139.62874138312 -0.000002732178 -1139.62874184058 -0.000000457463 -1139.62874201847 -0.000000177886 -1139.62874203106 -0.000000012588 -1139.62874203334 -0.000000002279 -1139.62874203358 -0.000000000238 -1139.62874203364 -0.000000000060 -1139.62874203362 0.000000000022 -1139.62874203 23 1.134974014527e+03 -5.124532524525e+03 1.628082694029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024009. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.08D-15 1.04D-09 XBig12= 2.16D+02 7.47D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.08D-15 1.04D-09 XBig12= 7.83D+01 2.41D+00. 93 vectors produced by pass 2 Test12= 9.08D-15 1.04D-09 XBig12= 1.55D-01 5.89D-02. 93 vectors produced by pass 3 Test12= 9.08D-15 1.04D-09 XBig12= 1.21D-04 1.41D-03. 66 vectors produced by pass 4 Test12= 9.08D-15 1.04D-09 XBig12= 1.33D-08 8.89D-06. 7 vectors produced by pass 5 Test12= 9.08D-15 1.04D-09 XBig12= 1.06D-12 1.56D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.04D-09 XBig12= 4.99D-16 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.709 -8.112 122.308 1.280 -1.117 111.219 264.985 -8.632 208.991 6.715 -13.370 236.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1693.400S Tue Aug 1 05:23:11 2017 -76.50284 -18.82452 -18.79644 -18.79442 -18.78116 -18.74700 -14.01087 -13.98943 -10.04925 -9.95527 -9.94897 -9.94619 -9.93980 -9.93739 -9.92868 -9.92844 -6.47379 -4.69080 -4.69053 -4.68795 -1.03068 -0.97356 -0.95114 -0.93443 -0.87996 -0.87378 -0.82780 -0.74845 -0.71960 -0.67292 -0.63821 -0.60826 -0.58834 -0.55789 -0.52652 -0.52110 -0.49320 -0.48395 -0.45838 -0.44624 -0.43914 -0.43066 -0.42635 -0.41241 -0.40858 -0.39911 -0.39159 -0.38633 -0.36087 -0.35897 -0.34806 -0.34624 -0.34200 -0.33126 -0.32032 -0.31676 -0.31591 -0.29522 -0.28891 -0.28365 -0.26524 -0.24815 -0.24379 -0.24094 -0.19264 -0.17267 -0.07954 -0.06408 -0.03764 0.02522 0.02615 0.02817 0.06397 0.06579 0.07065 0.07396 0.08539 0.09303 0.10230 0.10418 0.11088 0.11513 0.12426 0.12869 0.13455 0.14518 0.15484 0.15733 0.16236 0.17756 0.18301 0.18974 0.19941 0.21273 0.22518 0.23361 0.24700 0.25139 0.27555 0.28548 0.29453 0.30421 0.31046 0.31447 0.32613 0.32991 0.33249 0.34667 0.36147 0.36544 0.38240 0.38873 0.39666 0.40893 0.41548 0.42520 0.43994 0.44904 0.46249 0.47220 0.48128 0.50049 0.50606 0.51585 0.56043 0.56646 0.58626 0.59215 0.60335 0.61078 0.61660 0.64647 0.66106 0.67446 0.69637 0.70544 0.71755 0.73886 0.74251 0.75473 0.76736 0.78628 0.79153 0.80379 0.81565 0.82788 0.83793 0.85663 0.86531 0.87984 0.90524 0.92439 0.94330 0.95267 0.96069 0.98576 1.00105 1.01794 1.04348 1.04884 1.07065 1.09802 1.11590 1.13732 1.18342 1.20266 1.21610 1.22492 1.29570 1.31159 1.34524 1.45804 1.46115 1.51552 1.52781 1.60000 1.67710 1.69598 4.60430 4.65871 4.67480 6.17837 22.37575 22.41978 22.50760 22.57447 22.58915 22.61415 22.65511 22.67536 31.50904 31.52348 41.37170 41.44612 41.45712 41.50735 41.51465 166.53366 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 P O O O O O N N C C C C C C C C H H H H H H H H H H H H H H H 1.247896 -0.411643 -0.228386 -0.671982 -0.669221 -0.627316 -0.083324 -0.299829 -0.381870 -0.163570 -0.323820 -0.460529 -0.410567 0.136128 -0.032403 -0.618851 0.183991 0.241023 0.268318 0.219868 0.181041 0.222155 0.223360 0.286024 0.231948 0.204984 0.294191 0.279147 0.383289 0.393472 0.386472 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 P O O O O O N N C C C C C C C C 1.247896 -0.028354 -0.228386 -0.278510 -0.282749 -0.627316 -0.083324 -0.013804 0.043143 0.104748 0.077090 -0.015014 0.026366 0.136128 0.261789 -0.339704 0.00000 4.17650575e-02 -2.19301338e-01 -8.50484270e-01 1.91708596e+02 -8.11233608e+00 1.22308224e+02 1.28021555e+00 -1.11683895e+00 1.11219430e+02 -3.7615 -0.0015 -0.0010 -0.0002 7.0971 13.3205 21.1941 27.6161 39.6532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2992 27.2683 39.3476 50.7545 92.5192 96.9660 107.5449 119.3027 140.7346 167.7335 213.0254 225.7528 252.4734 269.1589 290.3193 311.4375 329.3226 341.1816 348.0817 363.6650 377.6092 391.4649 457.0805 484.1422 503.2284 556.3510 578.0332 610.0811 615.3041 667.0784 693.7110 712.8388 763.1663 771.6769 814.5811 852.9614 908.5838 921.1229 963.4300 981.0851 983.8931 1004.4464 1014.7459 1018.4455 1033.3400 1059.8901 1066.2284 1089.1506 1098.9637 1130.5910 1148.0727 1167.5458 1199.7019 1201.4492 1228.9783 1251.8657 1274.8054 1275.8665 1296.1047 1312.3546 1322.3475 1346.9667 1349.0687 1361.3222 1378.0585 1444.7440 1448.6286 1451.2173 1462.3250 1468.3010 1647.4219 1661.3916 2839.2556 2847.2851 2870.9294 2989.9348 2993.1369 3017.6194 3036.5756 3044.7211 3070.0265 3108.1786 3154.8168 3467.0860 3513.5551 3584.1796 3602.3008 6.5073 6.4037 7.1549 7.4418 5.4809 4.5612 3.8054 3.3292 2.9712 2.2883 3.0446 3.4940 2.7034 2.1123 1.5152 3.3020 3.7426 2.8784 3.4533 3.8438 4.3220 2.1831 5.6135 3.1941 4.0554 1.6400 1.7490 1.4535 3.1206 10.1071 3.5553 6.2718 3.6346 2.4365 2.1070 2.5921 2.4921 2.3048 1.8914 1.9919 1.7098 1.9824 1.2597 1.5123 2.7386 2.2128 2.6662 2.8348 2.6713 2.8354 2.1723 1.7050 1.3828 1.4188 1.4360 1.4856 1.3498 1.2437 1.5053 1.4245 1.2176 1.4885 1.5425 1.2742 1.4126 1.1124 1.0869 1.1664 1.1345 1.1059 6.8545 8.6741 1.0703 1.0694 1.0685 1.0876 1.0637 1.0835 1.0883 1.0906 1.1015 1.0920 1.0925 1.0752 1.0640 1.0661 1.0661 0.0016 0.0028 0.0065 0.0113 0.0276 0.0253 0.0259 0.0279 0.0347 0.0379 0.0814 0.1049 0.1015 0.0902 0.0752 0.1887 0.2391 0.1974 0.2465 0.2995 0.3631 0.1971 0.6910 0.4411 0.6051 0.2991 0.3443 0.3187 0.6961 2.6499 1.0081 1.8777 1.2472 0.8548 0.8237 1.1111 1.2121 1.1522 1.0344 1.1296 0.9752 1.1784 0.7643 0.9242 1.7229 1.4646 1.7859 1.9813 1.9008 2.1354 1.6869 1.3694 1.1726 1.2066 1.2779 1.3717 1.2925 1.1928 1.4899 1.4455 1.2545 1.5911 1.6540 1.3913 1.5806 1.3680 1.3439 1.4473 1.4294 1.4048 10.9606 14.1064 5.0837 5.1082 5.1889 5.7285 5.6148 5.8128 5.9123 5.9569 6.1166 6.2157 6.4067 7.6153 7.7393 8.0689 8.1508 0.3285 0.4865 0.6146 0.4280 18.4548 0.9655 24.2147 4.7644 32.1155 19.1095 1.5801 8.9586 11.2154 44.3232 88.0870 4.6040 17.8435 28.8920 60.9163 51.1476 50.8655 11.7102 8.4302 29.1624 0.2380 39.4470 39.6909 199.6609 47.7926 151.3132 64.3623 173.3457 60.1033 96.6957 26.5807 6.4393 16.3023 5.9853 19.2655 39.5252 12.7380 23.2522 80.9286 71.8381 10.4755 208.5531 70.5571 37.6286 87.4556 10.4121 19.2110 23.8330 28.0945 27.9921 1.0841 5.2678 11.6232 4.4662 8.9498 17.9156 54.7915 12.8760 26.7302 23.3102 2.8205 2.7909 6.0518 20.0208 1.6270 13.3306 26.9959 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