Gaussian 09 GINC-KIMIK2065 CBGUSER 000101147 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11529999999993 0 1 AuxInfo=1/0/N:13,15,10,8,9,6,7,12,14,5,11,4,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;s2s11;s12;s2s4;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1533.inp" -scrdir="/scratch/" chk=000101147.chk nprocshared=4 mem=3GB #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 000101147 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 16 16 16 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 15 5 11 12 14 11 14 6 7 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 13 27 28 29 30 15 31 32 33 1.4236 1.3687 1.4191 1.3686 1.2243 1.2237 1.5282 1.528 1.0985 1.5252 1.0977 1.0966 1.5252 1.095 1.0982 1.5268 1.0957 1.0969 1.527 1.097 1.0957 1.0958 1.097 1.5152 1.5187 1.0968 1.0963 1.0931 1.0954 1.4986 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 1 1 1 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 3 2 2 2 11 11 13 12 12 12 28 28 29 2 2 4 14 14 14 31 31 32 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 3 12 12 11 13 27 13 27 27 28 29 30 29 30 30 4 15 15 31 32 33 32 33 33 115.8327 115.9008 109.6101 109.6113 108.3817 111.6117 107.9493 109.6068 111.5858 109.6071 109.7565 109.9131 110.1299 105.6783 111.5897 111.8298 109.5331 108.3593 109.7484 105.5946 111.5924 109.6808 109.4215 109.6661 109.4084 106.9583 111.5906 109.4333 109.7012 109.4264 109.6051 106.9716 111.7479 109.6535 109.364 109.6513 109.3577 106.9454 125.5026 109.9662 124.5187 108.6688 108.1124 109.4199 111.4025 107.2725 111.911 111.4928 112.773 111.819 107.5347 107.3923 105.466 125.959 109.9874 124.0535 109.8044 109.7852 109.3784 110.6586 108.588 108.5941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 11 11 11 5 5 14 14 14 12 12 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 11 11 11 27 27 27 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 5 5 5 11 11 12 12 12 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 6 7 16 3 12 11 13 27 4 15 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 13 27 2 13 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 178.5802 -58.5988 60.9907 -29.9826 151.2582 178.5903 -60.3601 61.7549 -0.0043 179.975 176.0151 54.0255 -61.617 54.3878 -67.6018 176.7557 -66.1254 171.885 56.2425 -176.0177 62.4203 -54.2844 -54.3911 -175.9531 67.3422 65.147 -56.4151 -173.1197 -54.2757 -176.0079 66.9548 67.5373 -54.1949 -171.2322 -176.429 61.8388 -55.1985 54.2792 -66.9809 175.9472 177.8302 56.5702 -60.5018 -67.3295 171.4105 54.3385 54.2648 176.0631 -66.9643 176.0055 -62.1962 54.7764 -66.9733 54.825 171.7975 -54.265 -176.0645 66.9679 66.9991 -54.8005 -171.7681 -175.9885 62.2119 -54.7557 -179.0236 61.9717 -60.8212 2.2024 -116.8022 120.4048 -39.0038 82.0926 -159.2481 80.3323 -158.5713 -39.912 -159.576 -38.4795 80.1798 60.8532 -61.0202 179.9186 -119.167 118.9596 -0.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7143 LenP2D= 23357. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.67D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00116 0.00341 0.00431 0.00609 0.00621 0.00702 0.01047 0.01935 0.02011 0.02035 0.02833 0.03796 0.03975 0.04074 0.04128 0.04392 0.04507 0.04792 0.04836 0.04918 0.05168 0.05567 0.05632 0.05701 0.05797 0.05905 0.06027 0.06063 0.07126 0.07413 0.07561 0.07816 0.07913 0.08111 0.08143 0.08163 0.08321 0.08352 0.08645 0.12003 0.12037 0.13749 0.15637 0.15934 0.15995 0.16042 0.16150 0.16426 0.16642 0.17314 0.17814 0.19571 0.21501 0.24626 0.24929 0.25666 0.25868 0.27182 0.27704 0.28191 0.28508 0.29358 0.29571 0.29720 0.30768 0.31302 0.32455 0.33463 0.33871 0.33895 0.33955 0.34006 0.34029 0.34047 0.34058 0.34085 0.34137 0.34159 0.34181 0.34186 0.34334 0.34400 0.34441 0.34490 0.34647 0.35919 0.39784 0.44669 0.51822 0.56359 0.91189 0.93900 RFO step: Lambda=-5.23859774D-08. 1 2 3 0.00192951 0.00000145 0.00000000 0.00000089 0.00000005 0.00000005 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 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 D82 D83 D84 D85 2.85104 2.62386 2.79928 2.65903 2.36025 2.36285 2.89738 2.90758 2.09345 2.93075 2.09315 2.08982 2.92845 2.08704 2.09334 2.92626 2.09079 2.09682 2.92453 2.09666 2.09040 2.09173 2.09662 2.90953 2.89869 2.08782 2.08465 2.08392 2.08403 2.85225 2.08884 2.08141 2.07870 2.04139 2.01850 1.85888 1.90720 1.87263 1.96361 1.94104 1.91717 1.91958 1.89969 1.91939 1.91570 1.93379 1.87489 1.91821 1.91910 1.89553 1.93389 1.91592 1.88044 1.94410 1.91145 1.90979 1.92802 1.90565 1.86298 1.94197 1.90946 1.91088 1.90941 1.92832 1.86201 1.94075 1.92055 1.90620 1.92340 1.90558 1.86570 2.18151 1.89734 2.20395 1.90840 1.85940 1.90923 1.95764 1.88049 1.94832 1.93058 1.91606 1.91558 1.89495 1.90439 1.90190 2.14029 1.92700 2.21582 1.89798 1.93775 1.91804 1.87990 1.89742 1.93162 2.70880 -1.44903 0.62876 -0.04592 3.12399 1.20816 -2.95586 -0.84738 0.08898 -3.04062 3.08426 0.98494 -1.06461 0.99512 -1.10420 3.12944 -1.16405 3.01982 0.97027 -3.05948 1.09035 -0.96330 -0.99861 -3.13196 1.09758 1.17377 -0.95959 -3.01323 -0.96538 -3.10337 1.14333 1.12423 -1.01377 -3.05025 -3.09115 1.05404 -0.98244 0.97045 -1.14137 3.10701 3.09501 0.98319 -1.05162 -1.11331 3.05805 1.02325 0.96225 3.09841 -1.14185 3.09068 -1.05634 0.98658 -1.14889 0.98728 3.03020 -0.96534 -3.09985 1.13913 1.14651 -0.98800 -3.03220 -3.09180 1.05687 -0.98733 -2.91974 1.30482 -0.84627 0.25063 -1.80799 2.32410 -1.04349 1.04737 3.13743 1.04402 3.13487 -1.05825 -3.12671 -1.03586 1.05420 1.42719 -0.63811 -2.78094 -1.70176 2.51612 0.37329 -0.00009 -0.00012 0.00002 -0.00001 0.00006 0.00002 0.00000 0.00001 0.00000 0.00000 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 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00004 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 0.00000 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 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00033 -0.00027 -0.00003 -0.00001 0.00007 0.00004 0.00001 0.00010 -0.00001 -0.00005 -0.00001 0.00002 -0.00015 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00017 -0.00008 -0.00005 -0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00004 0.00003 0.00028 -0.00013 0.00022 -0.00019 0.00007 -0.00001 -0.00007 -0.00002 -0.00004 0.00006 0.00003 -0.00001 -0.00002 0.00000 0.00006 -0.00015 -0.00008 0.00008 0.00011 -0.00001 0.00002 0.00001 0.00002 -0.00009 -0.00002 0.00006 -0.00001 0.00002 0.00005 0.00000 -0.00006 0.00000 0.00004 -0.00009 0.00003 0.00000 0.00001 0.00002 0.00009 -0.00005 -0.00004 -0.00012 -0.00005 0.00005 0.00007 -0.00002 0.00007 0.00007 -0.00004 0.00008 -0.00007 0.00000 -0.00004 -0.00005 0.00008 -0.00003 -0.00015 0.00003 0.00004 0.00014 -0.00006 0.00000 -0.00203 -0.00201 -0.00210 0.00061 0.00036 0.00037 0.00035 0.00043 0.00013 0.00012 -0.00009 -0.00009 -0.00013 -0.00001 0.00000 -0.00004 0.00008 0.00009 0.00005 -0.00014 -0.00017 -0.00002 0.00001 -0.00002 0.00013 -0.00010 -0.00013 0.00002 -0.00002 0.00007 -0.00002 0.00001 0.00010 0.00001 -0.00002 0.00007 -0.00001 -0.00009 -0.00009 -0.00013 -0.00020 -0.00020 -0.00024 -0.00009 -0.00010 -0.00014 -0.00001 -0.00005 -0.00007 -0.00004 -0.00008 -0.00010 -0.00003 -0.00008 -0.00009 0.00009 0.00018 0.00015 0.00010 0.00019 0.00016 0.00007 0.00016 0.00013 -0.00015 -0.00005 -0.00017 -0.00041 -0.00031 -0.00043 0.00035 0.00028 0.00026 0.00021 0.00014 0.00012 0.00028 0.00021 0.00019 0.00194 0.00184 0.00180 0.00192 0.00183 0.00179 -0.00009 -0.00011 0.00007 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00006 0.00000 -0.00008 0.00009 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00007 -0.00001 0.00001 0.00004 0.00001 0.00002 0.00000 0.00006 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 0.00003 0.00004 -0.00006 0.00002 0.00001 0.00001 -0.00007 0.00002 0.00000 -0.00001 0.00007 -0.00001 -0.00002 -0.00003 0.00001 -0.00003 0.00006 -0.00003 0.00002 0.00006 -0.00011 0.00002 -0.00002 0.00002 -0.00002 0.00002 -0.00003 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-0.00021 -0.00014 -0.00020 -0.00002 -0.00006 -0.00003 -0.00004 -0.00008 -0.00005 -0.00007 -0.00010 -0.00007 0.00013 0.00017 0.00016 0.00013 0.00016 0.00015 0.00007 0.00010 0.00010 -0.00043 -0.00043 -0.00057 -0.00065 -0.00065 -0.00080 0.00007 0.00000 0.00001 0.00000 -0.00007 -0.00006 0.00008 0.00001 0.00002 0.00197 0.00179 0.00187 0.00187 0.00168 0.00177 2.85063 2.62347 2.79932 2.65902 2.36034 2.36289 2.89738 2.90767 2.09346 2.93072 2.09314 2.08983 2.92836 2.08706 2.09335 2.92626 2.09079 2.09681 2.92454 2.09665 2.09040 2.09172 2.09661 2.90968 2.89865 2.08780 2.08465 2.08393 2.08402 2.85222 2.08881 2.08138 2.07874 2.04174 2.01837 1.85902 1.90710 1.87272 1.96359 1.94096 1.91712 1.91954 1.89968 1.91941 1.91570 1.93381 1.87490 1.91829 1.91895 1.89551 1.93395 1.91601 1.88038 1.94414 1.91146 1.90980 1.92795 1.90568 1.86297 1.94198 1.90949 1.91094 1.90934 1.92829 1.86202 1.94078 1.92052 1.90621 1.92337 1.90556 1.86573 2.18157 1.89735 2.20388 1.90829 1.85941 1.90917 1.95772 1.88046 1.94841 1.93063 1.91603 1.91562 1.89489 1.90439 1.90190 2.14029 1.92708 2.21575 1.89792 1.93775 1.91804 1.88008 1.89737 1.93156 2.70653 -1.45129 0.62645 -0.04530 3.12439 1.20866 -2.95530 -0.84674 0.08902 -3.04067 3.08422 0.98493 -1.06463 0.99511 -1.10418 3.12944 -1.16393 3.01996 0.97040 -3.05955 1.09026 -0.96322 -0.99857 -3.13195 1.09776 1.17367 -0.95971 -3.01318 -0.96542 -3.10336 1.14335 1.12415 -1.01378 -3.05027 -3.09120 1.05405 -0.98244 0.97033 -1.14143 3.10689 3.09478 0.98302 -1.05184 -1.11352 3.05790 1.02304 0.96222 3.09836 -1.14188 3.09064 -1.05642 0.98653 -1.14896 0.98717 3.03012 -0.96521 -3.09969 1.13929 1.14664 -0.98784 -3.03205 -3.09173 1.05697 -0.98724 -2.92016 1.30440 -0.84684 0.24998 -1.80865 2.32330 -1.04342 1.04737 3.13744 1.04402 3.13481 -1.05831 -3.12663 -1.03585 1.05423 1.42917 -0.63633 -2.77907 -1.69989 2.51780 0.37506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000014 0.007377 0.001929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.949892e-08 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 15 5 11 12 14 11 14 6 7 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 13 27 28 29 30 15 31 32 33 1.5087 1.3885 1.4813 1.4071 1.249 1.2504 1.5332 1.5386 1.1078 1.5509 1.1076 1.1059 1.5497 1.1044 1.1077 1.5485 1.1064 1.1096 1.5476 1.1095 1.1062 1.1069 1.1095 1.5397 1.5339 1.1048 1.1032 1.1028 1.1028 1.5093 1.1054 1.1014 1.1 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 1 1 1 6 6 7 5 5 5 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 3 2 2 2 11 11 13 12 12 12 28 28 29 2 2 4 14 14 14 31 31 32 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 11 14 6 7 16 7 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 3 12 12 11 13 27 13 27 27 28 29 30 29 30 30 4 15 15 31 32 33 32 33 33 116.963 115.6518 106.5061 109.2743 107.2937 112.5064 111.2132 109.8455 109.9839 108.8444 109.9731 109.7617 110.798 107.4231 109.9055 109.9566 108.6057 110.8037 109.774 107.7413 111.3888 109.5183 109.4231 110.4672 109.1858 106.7407 111.2667 109.4042 109.4855 109.4012 110.4846 106.6854 111.1968 110.0392 109.2173 110.2028 109.1816 106.8969 124.9913 108.7093 126.2772 109.343 106.5356 109.3906 112.1643 107.7443 111.6306 110.6139 109.7821 109.7546 108.5729 109.1137 108.9707 122.6294 110.4092 126.9573 108.746 111.025 109.8957 107.7101 108.7144 110.6738 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 D84 11 11 11 5 5 14 14 14 12 12 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 5 5 5 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 3 3 3 2 2 2 11 11 11 27 27 27 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 5 5 5 11 11 12 12 12 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 6 7 16 3 12 11 13 27 4 15 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 13 27 2 13 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 155.2029 -83.0232 36.0251 -2.6308 178.9916 69.2222 -169.3581 -48.5514 5.0984 -174.2145 176.715 56.4328 -60.9975 57.0159 -63.2662 179.3035 -66.6952 173.0227 55.5923 -175.2954 62.4725 -55.1928 -57.216 -179.4481 62.8866 67.2518 -54.9803 -172.6455 -55.3122 -177.8102 65.5079 64.4135 -58.0845 -174.7663 -177.11 60.392 -56.2898 55.6029 -65.3957 178.0188 177.331 56.3324 -60.2531 -63.7882 175.2132 58.6276 55.1327 177.5259 -65.4234 177.0829 -60.5238 56.5268 -65.8264 56.5668 173.6174 -55.3099 -177.6085 65.2672 65.6904 -56.6082 -173.7324 -177.1472 60.5543 -56.57 -167.2887 74.7609 -48.4875 14.3599 -103.5905 133.1612 -59.7874 60.0097 179.7614 59.818 179.6151 -60.6333 -179.1475 -59.3503 60.4013 81.772 -36.5612 -159.3363 -97.5038 144.163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11529999999993 AuxInfo=1/0/N:13,15,10,8,9,6,7,12,14,5,11,4,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;s2s11;s12;s2s4;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.585992 0.000000 2.306215 2.684677 0.000000 5.010335 2.310254 4.873833 0.000000 1.423630 4.699560 2.777269 6.289050 0.000000 2.412956 5.963942 4.251620 7.257645 1.528177 0.000000 2.412805 4.807237 3.081012 6.390981 1.527973 2.527858 0.000000 3.767581 7.195450 5.214496 8.610742 2.525206 1.525236 2.952395 0.000000 3.767445 6.270104 4.313525 7.893972 2.525053 2.952402 1.525183 2.527987 0.000000 4.239801 7.265005 5.380333 8.684861 2.949214 2.524207 2.524256 1.526850 1.526993 0.000000 1.368738 2.384593 1.224281 4.211034 2.366079 3.681247 2.856082 4.886378 4.299028 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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 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 1.13226 0.85937 0.93930 0.90093 0.99832 1.18608 1.28589 0.13920 0.37159 0.44626 1.13231 0.85932 0.94921 0.87618 1.01104 1.22028 1.22950 0.13785 0.39256 0.40331 1.13250 0.85916 0.97742 0.84429 1.30322 1.05711 1.03175 0.41886 0.28050 0.27341 1.13248 0.85920 0.97371 0.84689 1.28212 1.08045 1.03918 0.42886 0.29972 0.29282 1.17436 0.81406 0.74616 0.51452 0.72781 0.88771 0.96409 -0.05962 0.03276 0.13135 1.17423 0.81418 0.72393 0.62338 0.86766 0.89340 0.92853 0.07813 0.15082 0.21173 1.17421 0.81419 0.72309 0.62153 0.90163 0.89072 0.90463 0.13361 0.13786 0.16749 1.17425 0.81426 0.72447 0.60628 0.87844 0.89129 0.91137 0.12235 0.10491 0.17953 1.17424 0.81424 0.72330 0.61784 0.85770 0.89956 0.92397 0.05803 0.14126 0.20748 1.17425 0.81427 0.72438 0.60688 0.90561 0.87220 0.90148 0.14758 0.07425 0.17350 1.17453 0.81382 0.80229 0.25071 0.87285 0.78722 0.81621 0.08863 0.11779 0.11702 1.17431 0.81401 0.74924 0.53958 0.79753 0.85474 0.95349 0.02608 0.02963 0.14709 1.17415 0.81433 0.72415 0.69529 0.94759 0.85636 0.94472 0.23204 0.13754 0.22900 1.17458 0.81402 0.81313 0.19371 0.83275 0.84102 0.79472 0.05079 0.07047 0.11331 1.17413 0.81429 0.72801 0.70529 0.90897 0.91383 0.94256 0.17773 0.18705 0.21042 0.51896 0.25712 0.51578 0.27386 0.51771 0.26382 0.51824 0.22945 0.51566 0.27711 0.51909 0.26822 0.51826 0.27855 0.51781 0.27521 0.51891 0.27129 0.51965 0.27196 0.51824 0.28494 0.51326 0.23106 0.50951 0.26133 0.50870 0.20798 0.51137 0.23173 0.50753 0.24382 0.50746 0.24372 0.50840 0.24987 -2.2453 -0.0961 -0.5513 2.3140 -82.2515 -89.8385 -94.9309 -4.5371 5.7029 5.4686 6.7554 -0.8315 -5.9239 -4.5371 5.7029 5.4686 11.7120 -0.3214 3.0153 9.4382 -31.0237 37.3782 -7.8757 2.8313 -1.7040 11.1165 -5220.2471 -679.4551 -356.7018 -165.7771 125.5443 -2.8294 -0.0295 -2.6748 3.7523 -987.0546 -1000.2217 -176.7186 34.0465 -7.7610 -5.3889 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 0 196.11529999999993 AuxInfo=1/0/N:13,15,10,8,9,6,7,12,14,5,11,4,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;s2s11;s12;s2s4;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660361 0.000000 2.340265 2.812437 0.000000 3.888460 2.332529 3.268352 0.000000 1.508708 4.920600 2.807778 4.855766 0.000000 2.437504 6.073503 4.215744 6.150835 1.533229 0.000000 2.485169 5.404954 3.337279 4.639611 1.538624 2.554250 0.000000 3.825713 7.406872 5.212550 7.293504 2.526129 1.550884 2.987191 0.000000 3.855240 6.867018 4.528293 6.072272 2.528329 2.988897 1.549670 2.554591 0.000000 4.320119 7.759159 5.526712 7.172275 2.959390 2.560236 2.556614 1.548512 1.547595 0.000000 1.388485 2.464889 1.248993 3.031766 2.470573 3.690596 3.194750 4.955907 4.596356 5.369823 0.000000 2.381154 1.481313 2.491224 2.739191 3.800367 4.767483 4.482965 6.190633 5.972552 6.653567 1.539656 0.000000 3.055839 2.416734 3.445088 4.218419 4.443193 5.058316 5.479605 6.545104 6.874052 7.310799 2.550575 1.533922 0.000000 4.179589 1.407100 3.139945 1.250368 5.267670 6.570623 5.350047 7.786014 6.785547 7.863380 3.028887 2.445170 3.717963 0.000000 5.577409 2.395679 4.128608 2.472009 6.576078 7.939825 6.621772 9.094764 7.967465 9.148615 4.317998 3.764555 4.796957 1.509344 0.000000 2.120642 4.977991 2.464175 5.161721 1.107806 2.192534 2.179886 2.841066 2.828363 3.401616 2.573321 4.046527 4.596970 5.385438 6.537467 0.000000 2.625884 6.219849 4.755200 6.125661 2.162118 1.107646 2.815846 2.189463 3.392708 2.840437 4.006255 4.835249 5.153217 6.664298 8.113114 3.093081 0.000000 2.681171 6.087372 4.387761 6.565734 2.175344 1.105885 3.507857 2.201409 3.990771 3.523740 3.819210 4.750636 4.704229 6.801951 8.135192 2.505647 1.784211 0.000000 2.750388 4.898034 2.822681 3.923422 2.178771 3.505284 1.104412 3.988628 2.199300 3.519480 2.960607 4.250386 5.443139 4.640012 5.793087 2.484675 3.813959 4.335789 0.000000 2.671308 5.553934 3.977316 4.563526 2.163808 2.810388 1.107749 3.383548 2.188631 2.831530 3.543851 4.549644 5.579208 5.433499 6.795728 3.082591 2.617851 3.811877 1.786737 0.000000 4.616626 8.248775 6.199073 8.208167 3.484600 2.185392 3.988143 1.106396 3.516897 2.195487 5.835248 6.951647 7.151451 8.701596 10.049519 3.847320 2.508375 2.538093 5.033307 4.203405 0.000000 4.182644 7.558418 5.136819 7.609905 2.809539 2.186533 3.407128 1.109587 2.838330 2.181373 5.105563 6.447071 6.744527 7.981857 9.188086 2.673412 3.101347 2.512140 4.231116 4.073190 1.778347 0.000000 4.207855 7.000754 4.402102 6.386177 2.809168 3.406731 2.185159 2.840147 1.109503 2.183300 4.736873 6.224366 7.075132 6.957032 8.014356 2.656575 4.079214 4.230271 2.510309 3.100644 3.851746 2.673693 0.000000 4.658607 7.408303 5.200254 6.285000 3.487384 3.990849 2.183748 3.517061 1.106189 2.194745 5.308928 6.617975 7.660535 7.128959 8.254921 3.830962 4.215185 5.036423 2.534816 2.510396 4.362833 3.849119 1.777475 0.000000 5.378146 8.771551 6.412190 8.152529 3.960051 3.519131 3.517399 2.190384 2.191674 1.106895 6.372010 7.706309 8.348653 8.845227 10.079310 4.223418 3.851401 4.365407 4.363970 3.844732 2.540227 2.496811 2.502070 2.542223 0.000000 4.501735 7.952493 6.008810 7.209751 3.380580 2.841021 2.835320 2.181704 2.180437 1.109482 5.663093 6.784049 7.467154 8.009403 9.364840 4.086387 2.672036 3.853434 3.846153 2.659642 2.503351 3.093357 3.094329 2.502389 1.780463 0.000000 2.528427 2.121710 3.226595 2.533112 3.978907 4.831048 4.435014 6.275466 5.975156 6.598328 2.151289 1.104828 2.196129 2.642545 4.084447 4.489261 4.653278 4.955131 4.276351 4.231640 6.980947 6.708375 6.411514 6.515810 7.686760 6.549527 0.000000 3.507237 2.664750 3.357044 4.731444 4.696060 5.361719 5.839732 6.750560 7.133568 7.610407 2.807974 2.182054 1.103150 4.040590 4.893773 4.587811 5.661992 4.894036 5.744949 6.129444 7.387509 6.770562 7.166134 7.978471 8.587883 7.913769 3.109404 0.000000 4.015320 2.653913 4.383564 4.515657 5.460992 6.026769 6.410171 7.544030 7.852094 8.282043 3.501324 2.171174 1.102765 3.922829 4.857485 5.678518 5.999875 5.669949 6.340177 6.396406 8.102898 7.799518 8.107845 8.588397 9.340682 8.355777 2.530113 1.791083 0.000000 2.778099 3.385616 3.840019 4.857557 4.087545 4.386496 5.259523 5.901957 6.575491 6.788098 2.801188 2.170863 1.102819 4.575895 5.780158 4.368092 4.401792 3.925136 5.446677 5.293696 6.382966 6.178861 6.850459 7.422784 7.823191 6.889508 2.536398 1.797184 1.795273 0.000000 5.703238 2.826123 3.869709 3.035169 6.520789 7.951157 6.577547 8.994929 7.803999 9.053695 4.370306 4.140400 5.136537 2.138292 1.105365 6.306729 8.267054 8.136403 5.682219 6.922354 9.995485 8.961247 7.701162 8.107966 9.917537 9.393188 4.657338 5.027865 5.364398 6.110513 0.000000 6.078744 2.520924 4.730924 3.282761 7.203476 8.484289 7.423014 9.725690 8.812492 9.911969 4.808632 3.985707 4.711612 2.164292 1.101433 7.150437 8.644903 8.556875 6.672034 7.580867 10.635092 9.809551 8.856652 9.175671 10.871787 10.122702 4.363448 4.743761 4.566036 5.769907 1.782051 0.000000 6.257076 3.316518 4.915984 2.662532 7.201967 8.585697 7.037764 9.693182 8.350838 9.592787 5.090666 4.571253 5.710621 2.148986 1.100002 7.241675 8.685933 8.885131 6.152254 7.119633 10.660458 9.843862 8.455218 8.501798 10.505989 9.742005 4.684443 5.913257 5.718976 6.648125 1.792228 1.810704 0.000000 1.2590911 0.2727617 0.2405147 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= 179 179 179 179 179 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7216 LenP2D= 23532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.92D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.518218853349 -729.654694714009 -0.136475860661 -729.762837347232 -0.108142633223 -729.060050226469 0.702787120763 -729.880779055556 -0.820728829088 -729.930560201904 -0.049781146347 -729.943290184654 -0.012729982751 -729.943533840012 -0.000243655358 -729.943538322856 -0.000004482843 -729.943545044083 -0.000006721227 -729.943543371616 0.000001672467 -729.943543584240 -0.000000212624 -729.943543576478 0.000000007762 -729.943543630834 -0.000000054355 -729.943543637082 -0.000000006249 -729.943543637554 -0.000000000472 -729.943543637573 -0.000000000018 -729.943543637554 0.000000000018 -729.943543638 18 7.275538047927e+02 -3.800045804166e+03 1.295593958841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.83351829e-01 -3.78179259e-02 -2.16907997e-01 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 8 8 8 8 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 1 1 0.018987964 0.022606099 -0.018391467 0.003559442 -0.026287207 0.013228226 -0.006656785 -0.026156579 0.023402955 0.001906741 0.027505132 -0.033619035 -0.035211760 -0.011735153 0.008559258 0.008007617 0.008486121 -0.001321836 0.001113832 -0.007619307 -0.003901766 -0.002346390 -0.000515962 0.000627309 -0.003312322 -0.001048830 -0.001182050 -0.004767313 -0.001953028 -0.000937156 0.022993126 0.010069091 -0.004789942 -0.014622145 0.022448207 -0.003427238 -0.007544385 0.028474188 -0.003608470 0.020320801 -0.028584553 0.016965505 0.006675024 -0.000085665 -0.002006401 -0.001634758 -0.004830926 0.006999913 0.002338706 0.000094122 -0.007269259 0.001389837 0.004824277 0.005023957 0.005204529 -0.002086889 0.005137479 -0.000059831 0.005219397 -0.007036086 -0.004240287 0.005426838 -0.000906522 -0.002605103 -0.001696990 0.007484142 -0.001564220 -0.002913364 0.007038175 0.000416172 -0.006436026 -0.003015804 -0.007006537 -0.002763747 -0.000530487 0.001012311 0.001843345 -0.007644229 -0.000891872 0.002653788 -0.007963138 0.000994281 -0.003298669 0.005573510 0.003888590 -0.002776310 -0.003429295 -0.006880069 0.000718689 0.001993507 -0.002119080 -0.006956109 0.003989637 -0.000691412 -0.003852177 0.007516904 0.003345296 0.001228199 -0.002560296 0.035211760 0.010926203 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -729.973086828241 -729.973233579204 -0.000146750962 -729.973255954754 -0.000022375550 -729.973255463556 0.000000491198 -729.973256344378 -0.000000880822 -729.973256429894 -0.000000085516 -729.973256464937 -0.000000035043 -729.973256470031 -0.000000005094 -729.973256470113 -0.000000000081 -729.973256470099 0.000000000013 -729.973256470111 -0.000000000011 -729.973256470 11 7.264759943489e+02 -3.790547117327e+03 1.291814786254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804882 -18.804454 -18.762251 -18.759918 -10.029540 -10.028957 -9.976938 -9.957190 -9.905161 -9.901620 -9.898509 -9.898354 -9.895193 -9.893765 -9.892670 -1.014288 -1.001081 -0.934188 -0.928169 -0.760370 -0.729314 -0.682499 -0.674375 -0.670518 -0.604246 -0.567531 -0.553646 -0.527578 -0.501779 -0.487090 -0.466277 -0.440028 -0.431360 -0.417634 -0.408256 -0.401844 -0.398819 -0.392432 -0.382409 -0.369145 -0.365337 -0.357147 -0.349375 -0.344411 -0.339865 -0.337133 -0.330005 -0.318287 -0.304507 -0.303505 -0.295421 -0.282298 -0.277138 -0.273717 -0.261905 -0.248381 -0.229459 -0.225260 -0.049113 -0.042401 0.040546 0.064436 0.088564 0.100885 0.105117 0.106729 0.109005 0.110756 0.117330 0.126159 0.129002 0.138518 0.140972 0.153432 0.162002 0.164402 0.166957 0.172152 0.175929 0.182018 0.184036 0.187126 0.191646 0.197426 0.199092 0.207840 0.210540 0.215913 0.219734 0.226692 0.244680 0.253494 0.257574 0.263231 0.266550 0.275366 0.287065 0.293413 0.300025 0.305175 0.307930 0.329471 0.342239 0.352248 0.360204 0.363776 0.368355 0.372924 0.388482 0.394796 0.410150 0.425819 0.434270 0.447117 0.453785 0.469497 0.481720 0.489714 0.501058 0.514995 0.520504 0.540364 0.554287 0.588159 0.623620 0.647510 0.677197 0.684275 0.690998 0.702893 0.718503 0.788138 0.822441 0.834184 0.838120 0.850667 0.869428 0.892741 0.897835 0.915699 0.930535 0.956173 0.962996 0.966810 0.979777 0.985280 1.025713 1.047696 1.054811 1.073032 1.084312 1.087706 1.100496 1.109654 1.111566 1.131807 1.146332 1.170734 1.183849 1.200234 1.213464 1.227863 1.292700 1.306161 1.376973 1.391675 1.440362 1.645437 1.708340 1.726297 1.802849 22.365049 22.402259 22.460582 22.564022 22.571137 22.599035 22.610783 22.627605 22.651085 22.663484 22.681412 41.512364 41.523523 41.535345 41.561843 29.115597 29.115212 29.116865 29.117093 15.958065 15.956363 15.958270 15.959595 15.954845 15.955865 15.957404 15.958091 15.958446 15.958486 15.956869 2.428102 2.535323 2.786517 2.840934 1.382170 1.582008 1.533063 1.411905 1.511919 1.575124 1.710973 1.388672 1.695747 1.119622 1.764295 1.356204 1.545141 1.106944 1.663617 1.621989 1.504812 1.357885 1.296827 1.496531 1.317692 1.320716 1.274034 1.356927 1.332353 1.264803 1.584444 1.484431 1.669148 1.478285 1.637516 1.707777 1.347755 1.575042 1.401186 2.373745 2.087104 2.389078 2.422571 2.274278 2.296466 2.331728 1.876169 1.411405 1.101230 1.087149 1.164834 1.174920 1.267570 1.154835 1.615505 1.210952 1.255182 1.188410 1.339080 1.296115 1.603640 1.131045 1.335953 1.235821 1.247955 1.426281 1.381435 1.788079 1.836668 1.630238 1.239873 1.259077 1.293706 1.404277 1.110687 1.619409 1.525562 1.317535 1.454573 1.400884 1.390952 1.630006 1.498251 1.773322 1.558122 1.518918 1.826865 1.472225 1.969735 2.119111 1.407111 1.558550 1.633745 2.003820 2.235781 1.573087 2.115528 2.636581 2.391195 2.438929 2.374281 2.652185 2.461036 3.263864 2.647953 2.320597 2.066733 1.895134 2.183203 2.346645 2.268001 2.616038 2.191532 2.050108 1.606788 2.277702 2.570614 2.782013 2.851078 2.769721 2.524940 2.860152 2.889259 2.911272 2.896304 2.937334 3.095629 3.049944 2.928887 2.906702 2.982619 3.015994 2.760651 2.949362 2.665597 2.599826 2.651296 2.708183 2.634497 2.647410 2.683589 2.695705 2.691820 2.708487 2.714105 2.779220 2.752657 2.741504 2.908976 3.118698 2.974327 2.902187 5.167864 5.111963 5.169163 5.295627 57.406208 57.407496 57.419494 57.401008 57.410430 57.411961 57.387345 57.383037 57.370937 57.377609 57.388209 105.846115 105.846737 105.848087 105.839605 7.264759943489D+02 PT5802.900S 2017-07-24T21:24:57.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O O 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 H H -0.259195 -0.211549 -0.178218 -0.235427 0.066787 -0.465981 -0.468954 -0.407150 -0.417614 -0.394390 0.158932 -0.085697 -0.755173 0.301499 -0.762279 0.223912 0.210350 0.218476 0.252313 0.207226 0.212692 0.203187 0.206981 0.209808 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 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 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S 1.13240 0.85925 0.94779 0.91934 0.98273 1.21118 1.22066 0.16800 0.42653 0.42138 1.13244 0.85924 0.95356 0.90362 1.11005 1.07072 1.22893 0.33798 0.24163 0.42183 1.13254 0.85914 0.97706 0.85643 1.30338 1.03927 1.03316 0.44001 0.28758 0.29930 1.13254 0.85916 0.97641 0.85920 1.13357 1.20856 1.03376 0.33663 0.40966 0.29612 1.17450 0.81401 0.74770 0.55640 0.70843 0.87419 0.94394 -0.03037 0.02742 0.13932 1.17427 0.81420 0.72370 0.63465 0.85679 0.88704 0.92473 0.07028 0.15350 0.20830 1.17427 0.81422 0.72439 0.62839 0.89349 0.87699 0.90006 0.12475 0.12998 0.16351 1.17430 0.81427 0.72287 0.62607 0.87009 0.88167 0.90093 0.12730 0.10515 0.17387 1.17430 0.81426 0.72221 0.63344 0.84601 0.89169 0.91654 0.05525 0.14680 0.20123 1.17430 0.81429 0.72298 0.62795 0.89352 0.86183 0.89796 0.14028 0.07839 0.17718 1.17464 0.81394 0.80825 0.23560 0.85226 0.80407 0.78056 0.05245 0.09897 0.11585 1.17442 0.81399 0.74433 0.59310 0.73487 0.86020 0.96089 0.04784 0.03308 0.13143 1.17421 0.81429 0.72631 0.70308 0.94127 0.85201 0.92810 0.22057 0.13591 0.21049 1.17470 0.81401 0.81635 0.21574 0.85574 0.77858 0.78382 0.05939 0.08111 0.10812 1.17416 0.81434 0.72732 0.71652 0.88317 0.93117 0.93414 0.16445 0.20115 0.21263 0.51283 0.25592 0.51135 0.28036 0.51364 0.27541 0.51270 0.24243 0.51099 0.28456 0.51476 0.27861 0.51309 0.28939 0.51282 0.28762 0.51432 0.27687 0.51476 0.28135 0.51295 0.29492 0.50765 0.23146 0.50772 0.25564 0.50830 0.25400 0.50655 0.25983 0.50074 0.23904 0.50466 0.24914 0.50505 0.25230 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 O O O O 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 H H -0.289262 -0.259973 -0.227873 -0.245608 0.044468 -0.447456 -0.430048 -0.396524 -0.401732 -0.388660 0.263423 -0.094154 -0.706256 0.312431 -0.759060 0.231259 0.208290 0.210959 0.244876 0.204451 0.206626 0.197519 0.199563 0.208802 0.203888 0.192134 0.260893 0.236641 0.237698 0.233617 0.260220 0.246199 0.242649 0.00000 -4.46783156e-01 6.81571897e-01 6.62387447e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1356 1.7324 0.1684 2.0782 -74.7935 -87.7170 -94.4353 0.9629 1.5428 -1.2369 10.8551 -2.0684 -8.7867 0.9629 1.5428 -1.2369 60.5712 17.1865 20.3033 16.3809 -13.4661 10.6760 -2.1503 10.9795 11.4995 -9.1475 -4485.2798 -944.1196 -326.7170 -105.2694 -82.3045 7.9838 -74.0223 -78.3407 -76.2276 -909.2066 -869.5297 -217.3267 -50.8383 -15.8861 13.6437 0 -729.9732565 4.496E-9 2.737E-5 8.0704941,-1.5377935,-6.5327006,0.7159026,1.1470088,-0.9196154 C01 [X(C11H18O4)] -0.4467832 0.6815719 0.0662387 @ 0.000025083 -0.000116115 0.000076023 0.000026577 -0.000011030 0.000012639 0.000013918 -0.000042952 0.000037080 -0.000008558 -0.000007048 -0.000019675 0.000084739 0.000060075 -0.000028914 -0.000008731 0.000001610 0.000007309 -0.000034895 -0.000021110 -0.000007646 0.000010733 -0.000012167 0.000001533 0.000022257 -0.000000299 -0.000004323 -0.000008352 0.000002038 0.000003554 -0.000120665 0.000098840 -0.000075284 -0.000006790 0.000030642 -0.000033560 -0.000006020 0.000000748 -0.000000279 0.000003955 0.000024065 0.000028843 -0.000008517 0.000002464 0.000016678 -0.000002384 -0.000003517 0.000003375 -0.000000468 -0.000007745 0.000001870 -0.000000426 -0.000000075 0.000001041 0.000004202 0.000006818 0.000002914 0.000005782 -0.000003615 -0.000001287 -0.000003695 -0.000005324 -0.000000969 -0.000001171 0.000000434 0.000001091 -0.000001901 0.000000870 0.000001116 0.000000443 -0.000004056 0.000000811 0.000003123 -0.000005409 0.000005709 0.000002350 -0.000006745 0.000003209 0.000002558 -0.000005730 0.000003515 0.000000021 0.000007253 -0.000003948 0.000000162 -0.000001265 0.000000024 -0.000003450 -0.000000102 -0.000001187 -0.000001299 0.000007815 -0.000011522 0.000001996 0.000007083 -0.000011635 0.000009423 0.000003548 -0.000008106 196.11529999999993 AuxInfo=1/0/N:13,15,10,8,9,6,7,12,14,5,11,4,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;s2s11;s12;s2s4;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000101147 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:13,15,10,8,9,6,7,12,14,5,11,4,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;s2s11;s12;s2s4;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9958.inp" -scrdir="/scratch/" chk=000101147-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 000101147 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 16 16 16 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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| 0.000291 0.000064 0.075774 0.030035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.705265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1042.2830827610 186 432 186 58 58 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 33 33 33 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 0 196.11529999999993 AuxInfo=1/0/N:13,15,10,8,9,6,7,12,14,5,11,4,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;s2s11;s12;s2s4;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.660360 0.000000 2.340265 2.812437 0.000000 3.888461 2.332529 3.268353 0.000000 1.508707 4.920599 2.807777 4.855766 0.000000 2.437505 6.073503 4.215744 6.150835 1.533230 0.000000 2.485169 5.404953 3.337278 4.639611 1.538625 2.554250 0.000000 3.825712 7.406871 5.212549 7.293504 2.526129 1.550884 2.987191 0.000000 3.855240 6.867017 4.528293 6.072272 2.528329 2.988897 1.549670 2.554591 0.000000 4.320120 7.759159 5.526712 7.172275 2.959390 2.560236 2.556614 1.548512 1.547595 0.000000 1.388485 2.464888 1.248993 3.031766 2.470572 3.690596 3.194750 4.955907 4.596356 5.369823 0.000000 2.381154 1.481314 2.491224 2.739192 3.800366 4.767482 4.482964 6.190632 5.972552 6.653566 1.539655 0.000000 3.055839 2.416735 3.445089 4.218420 4.443193 5.058317 5.479605 6.545104 6.874052 7.310800 2.550575 1.533922 0.000000 4.179589 1.407099 3.139945 1.250369 5.267670 6.570623 5.350047 7.786013 6.785547 7.863380 3.028886 2.445170 3.717963 0.000000 5.577409 2.395679 4.128609 2.472008 6.576078 7.939826 6.621772 9.094764 7.967465 9.148615 4.317998 3.764556 4.796958 1.509344 0.000000 2.120641 4.977991 2.464175 5.161721 1.107805 2.192534 2.179885 2.841065 2.828363 3.401616 2.573321 4.046527 4.596970 5.385438 6.537467 0.000000 2.625884 6.219848 4.755200 6.125661 2.162118 1.107646 2.815846 2.189463 3.392708 2.840437 4.006256 4.835248 5.153217 6.664298 8.113114 3.093080 0.000000 2.681171 6.087372 4.387761 6.565735 2.175344 1.105885 3.507857 2.201408 3.990770 3.523740 3.819210 4.750636 4.704230 6.801951 8.135193 2.505647 1.784211 0.000000 2.750389 4.898034 2.822680 3.923423 2.178772 3.505285 1.104412 3.988627 2.199300 3.519480 2.960607 4.250386 5.443140 4.640013 5.793088 2.484675 3.813960 4.335789 0.000000 2.671309 5.553934 3.977317 4.563527 2.163809 2.810388 1.107749 3.383548 2.188631 2.831530 3.543851 4.549645 5.579208 5.433499 6.795729 3.082591 2.617851 3.811877 1.786737 0.000000 4.616625 8.248774 6.199072 8.208167 3.484600 2.185392 3.988143 1.106397 3.516897 2.195488 5.835248 6.951646 7.151450 8.701595 10.049519 3.847320 2.508375 2.538092 5.033307 4.203406 0.000000 4.182644 7.558418 5.136819 7.609905 2.809539 2.186533 3.407128 1.109587 2.838330 2.181373 5.105563 6.447070 6.744527 7.981857 9.188086 2.673412 3.101347 2.512140 4.231116 4.073190 1.778347 0.000000 4.207855 7.000754 4.402102 6.386177 2.809169 3.406731 2.185159 2.840146 1.109503 2.183299 4.736873 6.224365 7.075132 6.957032 8.014356 2.656575 4.079214 4.230270 2.510309 3.100644 3.851745 2.673693 0.000000 4.658607 7.408303 5.200254 6.285000 3.487385 3.990849 2.183748 3.517060 1.106189 2.194745 5.308928 6.617975 7.660535 7.128959 8.254922 3.830962 4.215184 5.036422 2.534816 2.510396 4.362833 3.849119 1.777476 0.000000 5.378146 8.771550 6.412190 8.152529 3.960051 3.519131 3.517399 2.190384 2.191674 1.106895 6.372010 7.706308 8.348653 8.845227 10.079311 4.223418 3.851401 4.365406 4.363970 3.844731 2.540228 2.496811 2.502069 2.542222 0.000000 4.501736 7.952492 6.008810 7.209752 3.380580 2.841021 2.835320 2.181705 2.180437 1.109482 5.663093 6.784049 7.467154 8.009403 9.364840 4.086387 2.672036 3.853434 3.846153 2.659642 2.503351 3.093357 3.094329 2.502389 1.780464 0.000000 2.528427 2.121710 3.226595 2.533112 3.978907 4.831048 4.435014 6.275466 5.975156 6.598327 2.151289 1.104829 2.196129 2.642544 4.084447 4.489260 4.653277 4.955131 4.276351 4.231640 6.980947 6.708375 6.411514 6.515810 7.686759 6.549527 0.000000 3.507237 2.664750 3.357044 4.731445 4.696060 5.361720 5.839732 6.750560 7.133568 7.610408 2.807974 2.182054 1.103151 4.040590 4.893774 4.587811 5.661992 4.894037 5.744949 6.129444 7.387509 6.770562 7.166134 7.978471 8.587883 7.913770 3.109404 0.000000 4.015320 2.653913 4.383564 4.515658 5.460992 6.026770 6.410172 7.544030 7.852094 8.282044 3.501324 2.171175 1.102765 3.922829 4.857486 5.678518 5.999875 5.669950 6.340178 6.396407 8.102898 7.799519 8.107845 8.588397 9.340683 8.355777 2.530114 1.791083 0.000000 2.778099 3.385616 3.840019 4.857558 4.087545 4.386496 5.259523 5.901956 6.575490 6.788098 2.801188 2.170862 1.102819 4.575894 5.780158 4.368091 4.401792 3.925137 5.446678 5.293697 6.382966 6.178860 6.850458 7.422783 7.823191 6.889508 2.536398 1.797185 1.795274 0.000000 5.703238 2.826122 3.869709 3.035169 6.520788 7.951157 6.577546 8.994929 7.803999 9.053694 4.370305 4.140400 5.136537 2.138292 1.105365 6.306729 8.267053 8.136403 5.682219 6.922354 9.995484 8.961246 7.701162 8.107966 9.917537 9.393188 4.657338 5.027864 5.364398 6.110512 0.000000 6.078744 2.520924 4.730924 3.282760 7.203475 8.484289 7.423013 9.725690 8.812491 9.911969 4.808632 3.985708 4.711612 2.164291 1.101432 7.150437 8.644903 8.556875 6.672034 7.580867 10.635091 9.809550 8.856652 9.175670 10.871786 10.122701 4.363448 4.743760 4.566036 5.769906 1.782050 0.000000 6.257076 3.316518 4.915984 2.662531 7.201967 8.585697 7.037763 9.693182 8.350837 9.592787 5.090665 4.571253 5.710622 2.148986 1.100002 7.241675 8.685932 8.885131 6.152254 7.119633 10.660457 9.843862 8.455217 8.501798 10.505988 9.742005 4.684442 5.913257 5.718976 6.648125 1.792228 1.810704 0.000000 C11H18O4 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 0 196.11529999999993 AuxInfo=1/0/N:13,15,10,8,9,6,7,12,14,5,11,4,3,2,1/E:(4,5)(6,7)/CRV:9.3,11.3,12.1,13.1/rA:33OOO1O1CCCCCCC3CCC3CHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s7;s8s9;s1s3;s2s11;s12;s2s4;s14;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s13;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2590910 0.2727617 0.2405147 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= 8001 NPrTT= 40272 LenC2= 7216 LenP2D= 23532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.92D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -729.564569727910 -729.686751976286 -0.122182248376 -729.758678889757 -0.071926913472 -729.160239150839 0.598439738918 -729.928828603988 -0.768589453149 -729.970774881389 -0.041946277400 -729.972736607884 -0.001961726496 -729.972948034517 -0.000211426633 -729.972984456227 -0.000036421710 -729.972988916367 -0.000004460141 -729.973115956496 -0.000127040129 -729.973116118325 -0.000000161829 -729.973116148381 -0.000000030056 -729.973116213915 -0.000000065534 -729.973116224785 -0.000000010870 -729.973116225250 -0.000000000465 -729.973116225287 -0.000000000036 -729.973116225274 0.000000000013 -729.973116225 18 7.264765659242e+02 -3.790547613935e+03 1.291814849024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511348. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 1.30D+02 3.86D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 6.42D+01 2.33D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 7.82D-02 2.52D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 4.42D-05 5.22D-04. 53 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 2.42D-09 4.61D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 1.72D-13 3.68D-08. 1 vectors produced by pass 6 Test12= 7.42D-15 1.00D-09 XBig12= 1.41D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 453 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.777 -2.570 126.379 5.950 -1.431 103.493 211.958 -0.434 206.146 21.563 -4.592 201.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1625.300S 2017-07-24T21:31:53.000+02:00 -18.80488 -18.80447 -18.76226 -18.75992 -10.02954 -10.02896 -9.97693 -9.95717 -9.90517 -9.90161 -9.89849 -9.89835 -9.89517 -9.89375 -9.89265 -1.01429 -1.00109 -0.93419 -0.92817 -0.76035 -0.72931 -0.68250 -0.67437 -0.67052 -0.60425 -0.56753 -0.55364 -0.52758 -0.50177 -0.48709 -0.46628 -0.44003 -0.43134 -0.41763 -0.40826 -0.40184 -0.39882 -0.39243 -0.38241 -0.36915 -0.36533 -0.35715 -0.34938 -0.34441 -0.33986 -0.33713 -0.33000 -0.31829 -0.30451 -0.30351 -0.29542 -0.28230 -0.27714 -0.27372 -0.26190 -0.24839 -0.22947 -0.22527 -0.04912 -0.04241 0.04056 0.06444 0.08856 0.10089 0.10512 0.10673 0.10902 0.11076 0.11732 0.12616 0.12901 0.13851 0.14099 0.15343 0.16200 0.16440 0.16695 0.17215 0.17593 0.18202 0.18404 0.18713 0.19164 0.19743 0.19910 0.20784 0.21055 0.21591 0.21974 0.22670 0.24468 0.25349 0.25758 0.26322 0.26654 0.27535 0.28706 0.29342 0.30003 0.30519 0.30794 0.32948 0.34224 0.35226 0.36021 0.36383 0.36837 0.37294 0.38847 0.39480 0.41019 0.42579 0.43427 0.44712 0.45378 0.46950 0.48173 0.48971 0.50105 0.51501 0.52050 0.54037 0.55428 0.58814 0.62364 0.64752 0.67718 0.68430 0.69100 0.70294 0.71853 0.78814 0.82243 0.83422 0.83811 0.85066 0.86943 0.89274 0.89782 0.91571 0.93054 0.95617 0.96301 0.96681 0.97978 0.98528 1.02571 1.04770 1.05485 1.07304 1.08431 1.08770 1.10050 1.10966 1.11157 1.13181 1.14633 1.17073 1.18386 1.20023 1.21347 1.22787 1.29271 1.30617 1.37696 1.39165 1.44036 1.64541 1.70835 1.72630 1.80282 22.36505 22.40226 22.46060 22.56403 22.57115 22.59905 22.61078 22.62761 22.65110 22.66349 22.68142 41.51237 41.52352 41.53534 41.56183 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 O O O O 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 H H -0.289258 -0.260000 -0.227831 -0.245612 0.044809 -0.447297 -0.430082 -0.396724 -0.401595 -0.388604 0.263317 -0.094029 -0.706261 0.312401 -0.759110 0.231170 0.208211 0.210945 0.244837 0.204384 0.206624 0.197508 0.199504 0.208789 0.203898 0.192102 0.260837 0.236632 0.237687 0.233611 0.260237 0.246224 0.242675 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 O O O O C C C C C C C C C C C -0.289258 -0.260000 -0.227831 -0.245612 0.275979 -0.028141 0.019139 0.007408 0.006698 0.007397 0.263317 0.166808 0.001669 0.312401 -0.009974 0.00000 -4.46383721e-01 6.82216861e-01 -6.01213420e-02 1.57776971e+02 -2.57015291e+00 1.26379328e+02 5.94983691e+00 -1.43134793e+00 1.03493484e+02 -29.3187 -16.6207 -5.1632 -0.0010 -0.0009 -0.0003 8.7614 28.5135 47.0842 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.4509 24.5211 46.2367 56.8294 73.1509 88.8180 94.0001 153.8158 178.8645 196.8023 209.1918 222.8421 253.2172 305.1507 323.1926 331.5224 374.9689 405.6998 428.2165 442.7810 477.1610 555.9788 560.6108 616.2494 658.7071 702.0330 782.2440 787.1030 802.6915 824.6211 843.9964 877.3820 894.6841 907.9783 922.4785 934.8185 994.9203 998.6127 1031.9955 1041.9722 1042.6271 1050.7830 1077.8707 1083.7845 1105.9530 1116.6563 1149.7762 1151.9455 1199.2352 1202.2312 1239.7148 1252.3631 1259.0456 1283.6861 1298.7254 1308.9171 1317.6471 1329.4243 1335.6426 1339.0975 1349.6223 1361.1312 1382.6056 1389.0409 1453.2514 1453.7421 1462.2921 1463.8461 1464.7570 1466.1371 1471.5332 1477.2841 1480.6699 1644.5127 1658.0307 2971.4110 2972.3851 2974.1323 2988.3296 2991.8581 3003.8672 3007.3045 3010.2115 3035.7538 3038.0140 3040.4097 3046.3600 3056.6657 3068.5732 3100.4702 3108.6919 3112.8778 3141.3210 4.6243 3.3555 4.6803 3.2811 1.1922 5.4782 3.6716 3.8943 3.0412 3.4174 1.7968 1.1672 3.3848 3.3570 2.5309 4.7168 4.4861 3.5213 2.8421 2.6315 2.0264 2.6690 3.2221 5.1496 5.8303 4.3937 2.1765 1.6078 2.8724 3.4760 2.6704 1.8102 1.6585 3.6461 1.7251 3.5371 2.2361 2.1131 2.0907 1.9053 1.6587 1.0803 2.2401 1.3332 2.6880 3.1142 2.4744 2.2980 1.5055 3.0747 1.3063 1.2765 1.2993 1.5003 1.1908 1.3163 1.4105 1.3505 1.4850 1.4799 1.5488 1.4926 1.2434 1.2190 1.0544 1.0568 1.0851 1.0907 1.0910 1.0471 1.0826 1.0530 1.0974 10.7649 10.1631 1.0669 1.0619 1.0619 1.0616 1.0649 1.0348 1.0377 1.0824 1.0956 1.0981 1.0846 1.1007 1.1024 1.1024 1.0948 1.1010 1.1004 1.1022 0.0001 0.0012 0.0059 0.0062 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