Gaussian 09 GINC-KIMIK2029 CBGUSER 000212997 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:11,7,12,13,14,15,9,10,8,16,6,5,1,2,3,4/E:(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.1,16.1/rA:31OOO1O1NCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s2s6;s7;s8;s8;s12;s13;s5s14s15;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11717.inp" -scrdir="/scratch/" chk=000212997.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000212997 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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 2 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 9 30 10 31 5 5 16 7 8 9 10 11 17 18 12 13 19 20 21 22 23 24 25 14 26 15 27 16 28 16 29 1.4696 0.9898 1.4665 0.989 1.3001 1.3007 1.483 1.5745 1.541 1.5617 1.5609 1.5436 1.1104 1.1071 1.4235 1.4248 1.1055 1.1039 1.1035 1.1073 1.1036 1.1049 1.1071 1.407 1.0916 1.4079 1.0938 1.411 1.0932 1.4094 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 3 3 4 7 7 7 8 8 9 6 6 6 11 11 17 6 6 12 1 1 1 6 6 19 2 2 2 6 6 21 7 7 7 23 23 24 8 8 14 8 8 15 12 12 16 13 13 16 5 5 14 1 2 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 30 31 4 16 16 8 9 10 9 10 10 11 17 18 17 18 18 12 13 13 6 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 109.3346 109.3769 124.0217 118.0081 117.9701 109.8947 110.9603 105.34 110.3039 112.5146 107.7222 117.1203 107.6542 107.6675 109.1742 108.7708 105.8867 121.0589 121.3064 117.5847 112.401 110.105 104.8053 111.75 109.7923 107.6539 114.4513 105.1165 110.7435 110.3187 107.6639 108.4197 111.699 109.8605 112.745 107.4608 107.787 107.0412 121.6155 119.9656 118.3925 121.7458 120.457 117.7972 118.9121 121.635 119.4494 118.7495 121.77 119.4803 119.4015 119.2131 121.3848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 31 31 31 3 3 4 4 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 17 17 17 18 18 18 6 6 13 13 6 6 12 12 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 29 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 10 10 10 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 6 19 20 6 21 22 14 15 14 15 11 17 18 11 17 18 11 17 18 12 13 12 13 12 13 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 5 15 5 15 5 14 5 14 -75.3551 49.9332 165.4506 77.9772 -160.8278 -43.9367 0.4182 -179.8541 -179.6898 0.0379 -69.7844 166.831 53.0741 52.4783 -70.9064 175.3368 168.78 45.3953 -68.3615 -95.9303 81.4361 141.4184 -41.2152 21.1061 -161.5275 59.4739 -64.9105 175.7106 -178.5017 57.1139 -62.265 -55.3494 -179.7338 60.8873 171.0656 52.781 -65.3525 51.3505 -66.9341 174.9324 -70.4396 171.2759 53.1424 58.5869 177.7368 -62.9687 -178.8079 -59.658 59.6365 -63.7032 55.4468 174.7413 176.4922 -5.4063 -0.9692 177.1324 -176.8663 3.2295 0.5884 -179.3158 0.5601 179.8639 -177.5703 1.7334 0.1892 -179.9922 -179.9041 -0.0855 179.9838 0.2622 0.6646 -179.057 179.649 -0.6289 -0.1739 179.5482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 186 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= 8001 NPrTT= 40851 LenC2= 7276 LenP2D= 24421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00279 0.00311 0.00352 0.00593 0.00710 0.00822 0.01203 0.01541 0.01577 0.01788 0.01896 0.01937 0.01954 0.01973 0.01976 0.02059 0.02925 0.04562 0.04653 0.04853 0.05007 0.05193 0.05485 0.05552 0.05596 0.05690 0.07076 0.09198 0.09674 0.11446 0.11881 0.12999 0.13798 0.14263 0.15135 0.15791 0.15948 0.15997 0.16001 0.16010 0.16021 0.16048 0.16076 0.16304 0.17551 0.21986 0.22402 0.22679 0.23016 0.23750 0.24651 0.24999 0.25022 0.25657 0.26002 0.27126 0.28228 0.28512 0.29111 0.32561 0.32720 0.32855 0.32931 0.33050 0.33134 0.33160 0.33247 0.33285 0.33697 0.34196 0.34452 0.34467 0.34682 0.35102 0.36061 0.37979 0.39746 0.40674 0.42819 0.43241 0.44032 0.44494 0.49277 0.49556 0.62184 0.67086 RFO step: Lambda=-7.42220849D-07. 1 2 3 0.00143406 0.00000105 0.00000000 0.00000076 0.00000032 0.00000032 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 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 2.78437 1.86980 2.76201 1.87651 2.44094 2.44245 2.79911 2.97249 2.91267 2.96243 2.95465 2.91676 2.10174 2.09534 2.68876 2.69552 2.09192 2.08068 2.08385 2.09375 2.08356 2.08891 2.09065 2.66098 2.06304 2.65770 2.06607 2.66473 2.06576 2.66564 2.06565 1.92027 1.86580 2.16278 2.06074 2.05967 1.97440 1.95264 1.82628 1.86617 1.96677 1.87693 2.08821 1.86283 1.87706 1.88815 1.89403 1.83841 2.13124 2.09943 2.05111 1.96937 1.92734 1.81723 1.94232 1.90928 1.89282 1.98939 1.84975 1.92370 1.92848 1.89378 1.87552 1.95619 1.90876 1.96295 1.87384 1.88913 1.86886 2.12184 2.09781 2.06295 2.12622 2.09648 2.06046 2.07636 2.12238 2.08437 2.07176 2.12510 2.08632 2.08382 2.08098 2.11831 -1.23071 0.95538 2.98393 1.30702 -2.85145 -0.82718 0.00626 3.13456 -3.13584 -0.00754 -0.96594 -3.11434 1.20321 1.14304 -1.00536 -2.97100 -3.11315 1.02163 -0.94400 -2.02089 1.17916 2.10497 -0.97816 0.04643 -3.03670 1.30350 -0.87444 -2.96566 -2.80899 1.29625 -0.79496 -0.69252 -2.87046 1.32151 -2.89473 1.30784 -0.74418 1.23631 -0.84430 -2.89633 -0.81589 -2.89650 1.33466 1.16340 -3.04383 -0.96987 -2.98377 -0.90782 1.16615 -0.99757 1.07838 -3.13084 -3.12405 -0.01985 -0.03938 3.06482 3.12228 -0.01178 0.03652 -3.09754 0.01431 -3.14103 -3.09061 0.03723 -0.00853 3.13561 3.12568 -0.01337 -3.13972 0.01547 0.01532 -3.11268 3.13689 -0.01827 -0.00719 3.12083 -0.00001 0.00001 0.00003 -0.00004 0.00015 0.00015 0.00010 0.00012 0.00009 -0.00011 -0.00013 -0.00002 0.00000 0.00001 -0.00003 0.00008 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00005 -0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00005 0.00004 0.00000 0.00004 -0.00005 -0.00009 0.00022 -0.00007 -0.00007 -0.00008 -0.00006 0.00004 -0.00015 0.00018 -0.00003 -0.00013 0.00003 0.00004 0.00005 0.00002 0.00000 -0.00015 0.00004 0.00008 0.00005 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00005 -0.00005 0.00001 0.00003 0.00003 -0.00003 -0.00003 -0.00006 -0.00006 -0.00003 0.00006 0.00007 0.00009 -0.00002 -0.00002 0.00000 0.00006 0.00006 -0.00005 -0.00005 0.00005 0.00005 -0.00005 -0.00003 -0.00007 0.00006 0.00009 0.00005 -0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 -0.00016 -0.00002 0.00023 -0.00007 0.00018 0.00018 -0.00015 -0.00003 0.00012 0.00002 -0.00022 0.00009 -0.00001 -0.00002 -0.00002 0.00006 -0.00002 -0.00002 0.00003 -0.00007 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00005 -0.00004 -0.00001 0.00000 -0.00001 -0.00003 0.00023 -0.00005 0.00003 0.00003 0.00055 0.00024 -0.00005 0.00018 -0.00040 -0.00059 0.00031 0.00006 0.00005 -0.00008 -0.00026 -0.00012 -0.00031 0.00030 0.00002 -0.00028 0.00029 -0.00005 -0.00002 -0.00009 0.00016 -0.00039 0.00014 -0.00006 0.00012 -0.00012 0.00036 0.00005 -0.00005 0.00008 -0.00006 0.00000 -0.00003 0.00002 -0.00005 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0.00003 0.00000 -0.00013 0.00012 -0.00005 -0.00007 -0.00014 0.00018 -0.00021 0.00018 0.00006 -0.00007 0.00004 -0.00025 -0.00009 -0.00018 0.00032 0.00017 0.00016 -0.00006 -0.00008 -0.00005 -0.00041 0.00023 0.00018 0.00009 -0.00003 0.00004 -0.00010 0.00025 -0.00002 0.00007 -0.00026 0.00007 -0.00007 -0.00017 0.00000 0.00009 0.00010 0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00003 -0.00003 0.00000 0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00002 0.00088 0.00076 0.00066 -0.00077 -0.00084 -0.00107 -0.00006 -0.00004 0.00000 0.00002 -0.00073 -0.00030 -0.00033 -0.00046 -0.00003 -0.00006 -0.00058 -0.00014 -0.00018 0.00004 -0.00029 -0.00022 -0.00055 -0.00029 -0.00062 0.00073 0.00118 0.00104 0.00079 0.00124 0.00110 0.00093 0.00138 0.00124 -0.00071 -0.00059 -0.00031 -0.00043 -0.00031 -0.00002 -0.00064 -0.00052 -0.00024 0.00146 0.00146 0.00142 0.00099 0.00099 0.00095 0.00126 0.00125 0.00122 -0.00031 -0.00027 0.00002 0.00005 0.00031 0.00020 -0.00002 -0.00013 0.00003 -0.00003 0.00000 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0.00045 -0.00025 0.00121 0.00051 0.00018 0.00047 0.00020 0.00121 0.00150 0.00124 0.00066 0.00095 0.00069 -0.00185 -0.00173 -0.00188 -0.00197 -0.00185 -0.00200 -0.00181 -0.00169 -0.00184 0.00191 0.00183 0.00178 0.00168 0.00160 0.00155 0.00163 0.00155 0.00150 -0.00037 -0.00016 0.00032 0.00053 0.00038 0.00025 -0.00028 -0.00041 -0.00012 -0.00005 -0.00032 -0.00025 0.00005 0.00007 0.00017 0.00019 -0.00002 -0.00013 -0.00009 -0.00019 0.00006 0.00016 0.00004 0.00014 2.78433 1.86981 2.76209 1.87642 2.44114 2.44264 2.79939 2.97262 2.91288 2.96219 2.95444 2.91666 2.10174 2.09536 2.68872 2.69564 2.09189 2.08069 2.08386 2.09370 2.08354 2.08891 2.09067 2.66097 2.06306 2.65770 2.06601 2.66464 2.06578 2.66560 2.06567 1.92024 1.86590 2.16285 2.06071 2.05962 1.97481 1.95306 1.82602 1.86653 1.96643 1.87628 2.08856 1.86264 1.87703 1.88788 1.89409 1.83846 2.13108 2.09967 2.05105 1.96905 1.92722 1.81741 1.94248 1.90927 1.89295 1.98904 1.84979 1.92389 1.92858 1.89373 1.87563 1.95631 1.90864 1.96287 1.87378 1.88921 1.86893 2.12190 2.09774 2.06297 2.12623 2.09654 2.06039 2.07632 2.12238 2.08440 2.07173 2.12507 2.08638 2.08376 2.08096 2.11839 -1.23076 0.95520 2.98394 1.30644 -2.85210 -0.82760 0.00636 3.13476 -3.13612 -0.00772 -0.96638 -3.11451 1.20308 1.14368 -1.00446 -2.97004 -3.11323 1.02182 -0.94377 -2.01938 1.17997 2.10542 -0.97841 0.04764 -3.03619 1.30368 -0.87397 -2.96545 -2.80778 1.29775 -0.79373 -0.69186 -2.86951 1.32219 -2.89658 1.30611 -0.74606 1.23434 -0.84616 -2.89833 -0.81770 -2.89820 1.33281 1.16531 -3.04201 -0.96809 -2.98208 -0.90622 1.16769 -0.99594 1.07993 -3.12935 -3.12442 -0.02001 -0.03906 3.06535 3.12266 -0.01152 0.03624 -3.09795 0.01419 -3.14108 -3.09094 0.03698 -0.00849 3.13568 3.12585 -0.01317 -3.13974 0.01534 0.01522 -3.11288 3.13695 -0.01811 -0.00715 3.12097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000051 0.007390 0.001434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.577934e-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 2 2 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 9 30 10 31 5 5 16 7 8 9 10 11 17 18 12 13 19 20 21 22 23 24 25 14 26 15 27 16 28 16 29 1.4734 0.9895 1.4616 0.993 1.2917 1.2925 1.4812 1.573 1.5413 1.5677 1.5635 1.5435 1.1122 1.1088 1.4228 1.4264 1.107 1.101 1.1027 1.108 1.1026 1.1054 1.1063 1.4081 1.0917 1.4064 1.0933 1.4101 1.0932 1.4106 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 9 10 3 3 4 7 7 7 8 8 9 6 6 6 11 11 17 6 6 12 1 1 1 6 6 19 2 2 2 6 6 21 7 7 7 23 23 24 8 8 14 8 8 15 12 12 16 13 13 16 5 5 14 1 2 5 5 5 6 6 6 6 6 6 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 30 31 4 16 16 8 9 10 9 10 10 11 17 18 17 18 18 12 13 13 6 19 20 19 20 20 6 21 22 21 22 22 23 24 25 24 25 25 14 26 26 15 27 27 16 28 28 16 29 29 14 15 15 110.0235 106.9026 123.9182 118.0715 118.0103 113.1249 111.8782 104.6384 106.9235 112.6876 107.54 119.6456 106.7322 107.5478 108.1828 108.52 105.333 122.111 120.2883 117.52 112.8368 110.4283 104.1194 111.2868 109.3935 108.4504 113.9836 105.9831 110.2199 110.4935 108.5057 107.4596 112.0816 109.3642 112.4689 107.3633 108.2389 107.0778 121.5726 120.1954 118.1985 121.8234 120.1194 118.0558 118.9667 121.6033 119.4254 118.7033 121.759 119.5376 119.3939 119.2313 121.3703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 30 30 30 31 31 31 3 3 4 4 8 8 8 9 9 9 10 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 6 17 17 17 18 18 18 6 6 13 13 6 6 12 12 8 8 26 26 8 8 27 27 12 12 28 28 13 13 29 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 9 9 9 10 10 10 16 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 6 19 20 6 21 22 14 15 14 15 11 17 18 11 17 18 11 17 18 12 13 12 13 12 13 1 19 20 1 19 20 1 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 14 26 14 26 15 27 15 27 16 28 16 28 16 29 16 29 5 15 5 15 5 14 5 -70.5143 54.7394 170.9667 74.8869 -163.3761 -47.3939 0.3588 179.597 -179.6703 -0.4322 -55.3444 -178.4387 68.9387 65.4912 -57.6031 -170.2257 -178.3703 58.5353 -54.0873 -115.7885 67.5611 120.6061 -56.0444 2.6603 -173.9901 74.6852 -50.1018 -169.9196 -160.9433 74.2697 -45.5481 -39.6785 -164.4655 75.7167 -165.856 74.9338 -42.6386 70.8353 -48.3749 -165.9472 -46.7472 -165.9574 76.4703 66.658 -174.3988 -55.5695 -170.9572 -52.014 66.8153 -57.1567 61.7865 -179.3842 -178.9951 -1.1374 -2.2564 175.6014 178.8936 -0.6747 2.0926 -177.4757 0.82 -179.9676 -177.0791 2.1333 -0.4888 179.6573 179.0881 -0.7658 -179.8925 0.8862 0.8776 -178.3437 179.7306 -1.0468 -0.4122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1219999999999 AuxInfo=1/0/N:11,7,12,13,14,15,9,10,8,16,6,5,1,2,3,4/E:(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.1,16.1/rA:31OOO1O1NCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s2s6;s7;s8;s8;s12;s13;s5s14s15;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.637925 0.000000 8.867430 6.862401 0.000000 8.565022 7.446220 2.296580 0.000000 8.039878 6.499234 1.300076 1.300700 0.000000 2.519471 2.545939 6.569519 6.569465 5.858163 0.000000 3.031097 3.843430 7.228044 7.172021 6.514952 1.574550 0.000000 3.862357 3.006878 5.061157 5.060406 4.318514 1.541042 2.550574 0.000000 1.469614 3.106763 7.461327 7.104970 6.596489 1.561652 2.584021 2.546316 0.000000 2.916007 1.466468 7.102167 7.527148 6.629379 1.560885 2.493173 2.579402 2.521729 0.000000 3.573372 5.174249 7.551360 7.063014 6.659818 2.660418 1.543599 3.235144 3.101836 3.930997 0.000000 5.000095 3.008632 4.193771 4.814251 3.783824 2.581576 3.457630 1.423467 3.789671 2.922379 4.352788 0.000000 4.413801 4.242559 4.811455 4.189318 3.780535 2.585836 3.327722 1.424772 2.985877 3.896117 3.365365 2.436084 0.000000 6.263924 4.224011 2.787433 3.662734 2.498984 3.882581 4.653962 2.470985 4.945919 4.320415 5.292387 1.407010 2.821615 0.000000 5.802641 5.183119 3.659356 2.782115 2.495199 3.887643 4.561924 2.474443 4.355144 5.037846 4.512958 2.825435 1.407868 2.459457 0.000000 6.584419 5.159458 2.387521 2.387570 1.482998 4.375407 5.090196 2.835524 5.156253 5.189626 5.341298 2.427017 2.424329 1.411041 1.409424 0.000000 2.770406 4.004029 8.245079 8.264222 7.577734 2.184644 1.110401 3.483960 2.887450 2.559414 2.177521 4.311116 4.347767 5.597171 5.629656 6.138294 0.000000 4.053922 4.066208 6.797518 6.996639 6.229892 2.182412 1.107087 2.702748 3.521755 2.757909 2.169823 3.183655 3.605211 4.286373 4.616590 4.878852 1.769646 0.000000 2.121048 4.108225 7.443166 6.755901 6.437568 2.222695 2.891343 2.794976 1.105507 3.507608 2.830310 4.188466 2.690487 5.153368 4.020086 5.068125 3.366295 3.857865 0.000000 2.051232 2.775872 7.345801 7.043848 6.523206 2.196566 3.539831 2.805770 1.103925 2.756395 4.150819 3.855478 3.217207 4.919708 4.430827 5.140457 3.845987 4.354771 1.783537 0.000000 3.887544 2.052414 6.906015 7.590457 6.586240 2.202370 2.654851 2.892271 3.490092 1.103548 4.178651 2.814745 4.297066 4.157005 5.286350 5.210618 2.736980 2.463414 4.373496 3.803375 0.000000 2.444317 2.127634 8.199276 8.538475 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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 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 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 N 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 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 1.13235 0.85947 0.94613 0.90970 0.99595 1.09507 1.34487 0.28789 0.32496 0.54189 1.13235 0.85949 0.94566 0.90826 1.24579 1.04471 1.14793 0.46342 0.32314 0.36631 1.13278 0.85881 0.99239 0.93187 1.25562 1.02502 0.99820 0.39309 0.33874 0.28392 1.13278 0.85882 0.99205 0.93175 1.28119 1.01514 0.98308 0.40779 0.33439 0.27639 1.15969 0.83045 0.89486 0.65456 1.00392 0.95110 0.94296 0.17648 0.23928 0.12330 1.17437 0.81384 0.72255 0.54268 0.84947 0.86615 0.86134 0.01216 -0.01542 -0.00345 1.17431 0.81419 0.72079 0.64740 0.91456 0.84152 0.89166 0.19690 0.04407 0.18870 1.17445 0.81383 0.75577 0.45596 0.90545 0.79022 0.86300 -0.13277 0.05824 -0.14941 1.17442 0.81412 0.73835 0.65953 0.69798 0.97036 0.91080 0.05512 0.30305 0.13340 1.17441 0.81412 0.73731 0.65634 0.93507 0.72530 0.92212 0.23643 0.06457 0.17402 1.17423 0.81436 0.72128 0.70979 0.92683 0.88125 0.90159 0.23993 0.15670 0.19294 1.17438 0.81397 0.75281 0.58148 0.92014 0.81195 0.88285 0.00325 0.18965 0.20404 1.17436 0.81398 0.74973 0.56289 0.92195 0.81303 0.88669 0.05390 0.22974 0.16167 1.17438 0.81399 0.75345 0.57681 0.93814 0.79775 0.87948 0.13466 0.19044 0.13851 1.17437 0.81400 0.75242 0.58109 0.93336 0.79938 0.88461 0.12591 0.19290 0.15191 1.17439 0.81398 0.76770 0.37368 0.76801 0.87881 0.92774 -0.08113 0.09058 -0.10253 0.51272 0.27822 0.51281 0.25442 0.51918 0.26642 0.51623 0.25172 0.51804 0.26710 0.51139 0.25006 0.51162 0.23539 0.50934 0.25895 0.51339 0.27998 0.51521 0.21321 0.51744 0.24940 0.50690 0.20813 0.50726 0.20779 0.48855 0.16431 0.48823 0.16124 -6.4220 -2.5065 -0.2861 6.8997 -120.8690 -94.8711 -93.0492 7.4564 -0.7668 -1.0117 -17.9392 8.0587 9.8806 7.4564 -0.7668 -1.0117 -123.6183 -1.1052 0.0803 0.9831 -22.2828 13.0577 10.8289 -2.9255 -16.0227 -3.1689 -5055.2312 -885.3809 -579.1081 117.2134 -88.6767 -18.8339 -156.1892 -40.1005 -86.4649 -813.9846 -872.0033 -245.2805 -44.2361 25.5206 16.8646 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 0 210.1219999999999 AuxInfo=1/0/N:11,7,12,13,14,15,9,10,8,16,6,5,1,2,3,4/E:(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.1,16.1/rA:31OOO1O1NCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s2s6;s7;s8;s8;s12;s13;s5s14s15;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952793 0.000000 8.626010 7.111653 0.000000 8.471080 7.732770 2.280827 0.000000 7.879486 6.771687 1.291691 1.292487 0.000000 2.534057 2.537458 6.570314 6.560711 5.858308 0.000000 3.218190 3.817047 7.424569 7.229075 6.644431 1.572974 0.000000 3.808176 3.183227 5.055188 5.054950 4.317347 1.541317 2.598893 0.000000 1.473427 2.863462 7.281461 7.014093 6.465697 1.567653 2.601831 2.497980 0.000000 2.786785 1.461592 7.098147 7.534537 6.635320 1.563536 2.482329 2.584440 2.525778 0.000000 4.085194 5.181257 7.600239 6.962278 6.639833 2.694138 1.543482 3.209387 3.290374 3.950494 0.000000 4.774007 3.174401 4.189987 4.807124 3.782893 2.594525 3.682596 1.422830 3.623059 2.911044 4.465986 0.000000 4.474493 4.468391 4.802795 4.184095 3.778121 2.574487 3.245803 1.426409 3.014173 3.915791 3.170001 2.436107 0.000000 6.028344 4.438478 2.782590 3.653144 2.496550 3.892620 4.874448 2.470889 4.770542 4.316046 5.384508 1.408131 2.820355 0.000000 5.790745 5.447930 3.651978 2.778531 2.494894 3.880054 4.551793 2.475526 4.321376 5.055410 4.361255 2.826582 1.406395 2.459499 0.000000 6.444695 5.420135 2.379744 2.379650 1.481226 4.377101 5.209354 2.836150 5.038108 5.197254 5.321684 2.427866 2.423494 1.410114 1.410599 0.000000 2.850301 3.926247 8.463254 8.293512 7.701981 2.172221 1.112191 3.522014 2.779852 2.641442 2.165794 4.562508 4.222033 5.841399 5.577745 6.248240 0.000000 4.110209 4.053255 7.294508 7.322763 6.641497 2.180688 1.108804 2.891897 3.531649 2.613642 2.167717 3.630169 3.694211 4.776628 4.828065 5.260840 1.765957 0.000000 2.129562 3.959900 7.474631 6.862760 6.510409 2.223283 2.791882 2.874244 1.106995 3.493839 2.919185 4.189465 2.867105 5.170584 4.160763 5.143814 3.028479 3.842150 0.000000 2.043234 2.691104 6.848204 6.679054 6.096908 2.194570 3.541455 2.604150 1.101049 2.884215 4.225940 3.453655 3.085639 4.457872 4.175566 4.744689 3.817002 4.353010 1.791436 0.000000 3.882290 2.059090 6.724717 7.398614 6.402623 2.206332 2.841635 2.758656 3.487594 1.102725 4.287104 2.662990 4.157861 3.991345 5.122077 5.034790 3.179277 2.525887 4.372877 3.787848 0.000000 2.630016 2.117366 8.173951 8.537541 7.680680 2.184471 2.533018 3.510488 2.881713 1.107964 4.042906 3.985319 4.735332 5.392221 5.973364 6.227559 2.218286 2.683151 3.778592 3.463522 1.782340 0.000000 4.855208 5.554429 6.797627 6.062921 5.808343 3.048230 2.208509 3.010758 3.807274 4.374705 1.102573 4.154017 2.678959 4.829973 3.630100 4.593664 3.099334 2.514153 3.416603 4.563987 4.530692 4.690324 0.000000 4.778236 5.979744 8.491597 7.841230 7.551413 3.608297 2.176162 4.233744 4.221297 4.652254 1.105402 5.406110 4.232146 6.324895 5.348216 6.280710 2.437618 2.504755 3.852459 5.223338 4.910144 4.538303 1.779052 0.000000 3.776724 5.407721 7.950036 7.099228 6.897749 2.977425 2.216194 3.530574 3.011593 4.362336 1.106326 4.916844 3.245177 5.803439 4.462889 5.598625 2.581228 3.110566 2.315881 3.932309 4.913257 4.439266 1.789741 1.778805 0.000000 4.790745 2.593326 4.825044 5.761648 4.645437 2.814666 3.923135 2.186039 3.909239 2.503016 4.996083 1.091712 3.434089 2.151158 3.917047 3.408034 4.633245 3.731910 4.687669 3.737393 2.033034 3.563921 4.845514 5.852937 5.514935 0.000000 4.251810 4.946391 5.759003 4.819432 4.642167 2.779264 3.144031 2.189778 2.850230 4.302289 2.674863 3.435228 1.093317 3.913296 2.149345 3.405734 4.002978 3.823217 2.314538 3.128681 4.722159 4.934877 2.309872 3.722506 2.441062 4.352667 0.000000 6.861324 4.901564 2.440627 3.978161 2.695552 4.781663 5.775319 3.467609 5.693466 4.937004 6.384776 2.188861 3.913177 1.093153 3.440930 2.167492 6.704483 5.556886 6.183705 5.309746 4.460750 6.014828 5.829478 7.283473 6.858558 2.497288 5.005848 0.000000 6.491951 6.450037 3.976760 2.436297 2.694574 4.762654 5.288567 3.472721 5.023565 6.046528 4.813964 3.919434 2.188868 3.441660 1.093097 2.169093 6.294237 5.630679 4.653947 4.891576 6.165811 6.912835 4.009469 5.738286 4.773775 5.009518 2.496248 4.329178 0.000000 0.989457 3.631531 9.213333 8.966215 8.419478 2.813370 2.977956 4.231678 2.036760 3.128910 3.737347 5.303766 4.836895 6.591064 6.217162 6.963739 2.334497 3.892491 2.379237 2.880088 4.155941 2.687701 4.661610 4.239110 3.426994 5.337067 4.478378 7.460861 6.872652 0.000000 2.309211 0.993008 7.827606 8.273265 7.400172 2.815660 4.045490 3.690052 2.615695 1.991551 5.338051 3.942937 4.823121 5.191759 5.893445 6.034436 3.955966 4.487450 3.706226 2.421335 2.859270 2.279686 5.847333 6.120547 5.388448 3.510524 5.120001 5.727719 6.820333 3.077280 0.000000 1.0162893 0.2656861 0.2374022 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= 184 185 185 185 185 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 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= 40851 LenC2= 7271 LenP2D= 24389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.35D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.302527232359 -782.341019462421 -0.038492230062 -779.824396486826 2.516622975595 -782.396987621209 -2.572591134383 -782.654868312267 -0.257880691058 -782.421087072073 0.233781240194 -782.566324237509 -0.145237165436 -782.693246719173 -0.126922481664 -782.730075747796 -0.036829028624 -782.734742926012 -0.004667178216 -782.735120735072 -0.000377809060 -782.735136849621 -0.000016114549 -782.735181401760 -0.000044552139 -782.735181321355 0.000000080405 -782.735181298670 0.000000022685 -782.735181230926 0.000000067743 -782.735182133578 -0.000000902651 -782.735182157961 -0.000000024383 -782.735182158290 -0.000000000329 -782.735182158364 -0.000000000074 -782.735182158360 0.000000000003 -782.735182158 21 7.790320063129e+02 -4.055006589696e+03 1.380115081049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52659743e+00 -9.86125115e-01 -1.12560524e-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 8 8 8 8 7 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 0.000030273 0.000106861 0.000052439 0.000071252 -0.000129953 -0.000401829 -0.003614601 -0.004135388 -0.006603413 -0.003028918 0.004229859 0.006633778 0.004619999 -0.000051006 0.000003048 -0.000089749 0.000060411 -0.000041527 -0.000087531 -0.000112870 -0.000340537 -0.000167347 -0.000215296 0.000241759 0.000134129 0.000405450 -0.000057347 -0.000108007 -0.000164087 0.000269349 0.000017121 -0.000006372 -0.000002237 0.000287271 0.000377903 -0.000062768 0.000315128 -0.000313943 0.000003092 -0.000146738 0.000207090 0.000298301 -0.000180117 -0.000180388 -0.000313106 0.001835983 -0.000030841 -0.000010635 0.000011144 -0.000109428 0.000060381 0.000044655 0.000088493 -0.000013649 -0.000095036 -0.000082220 0.000039216 0.000109841 -0.000057534 -0.000050928 0.000206868 0.000206485 -0.000017449 0.000003541 -0.000232873 0.000170800 0.000021023 -0.000096666 0.000137870 -0.000139291 0.000018874 -0.000063839 0.000121449 0.000067193 -0.000074908 0.000042542 0.000015921 0.000000765 0.000043796 0.000017996 -0.000011915 -0.000016628 -0.000001619 -0.000001665 -0.000012868 0.000006306 0.000001665 -0.000007149 -0.000011109 -0.000027299 -0.000222036 0.000122752 0.000182588 0.006633778 0.001357959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -782.736513703045 -782.736548734255 -0.000035031210 -782.736547918225 0.000000816031 -782.736548851731 -0.000000933506 -782.736549030834 -0.000000179103 -782.736549121054 -0.000000090219 -782.736549127653 -0.000000006599 -782.736549127781 -0.000000000128 -782.736549127812 -0.000000000030 -782.736549127818 -0.000000000006 -782.736549128 10 7.790771153751e+02 -4.055951863232e+03 1.380532372924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242617. IVT= 129192 IEndB= 129192 NGot= 939524096 MDV= 774765320 LenX= 774765320 LenY= 774728779 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= 18145 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 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 -18.798137 -18.797991 -18.789915 -18.762887 -14.208927 -9.974789 -9.966397 -9.954828 -9.948194 -9.944174 -9.938717 -9.937215 -9.933687 -9.930212 -9.925934 -9.907664 -1.107084 -0.956276 -0.951533 -0.931000 -0.820063 -0.773635 -0.728179 -0.707520 -0.684977 -0.641447 -0.637670 -0.585283 -0.575259 -0.551093 -0.524357 -0.495696 -0.484272 -0.469130 -0.466477 -0.452432 -0.440323 -0.432017 -0.426350 -0.419802 -0.406380 -0.404556 -0.384301 -0.381959 -0.365464 -0.353936 -0.349586 -0.342243 -0.325899 -0.322676 -0.311019 -0.303506 -0.282644 -0.267595 -0.258885 -0.254754 -0.254430 -0.243765 -0.236298 -0.224742 -0.136572 -0.065194 -0.049132 0.000263 0.043883 0.057298 0.068788 0.073510 0.086516 0.089774 0.091933 0.105313 0.110620 0.115905 0.129936 0.136316 0.139722 0.144082 0.152059 0.155426 0.159812 0.165779 0.170997 0.176853 0.184944 0.187052 0.193381 0.206823 0.221081 0.233988 0.245414 0.245833 0.259112 0.272550 0.286251 0.288629 0.297617 0.307083 0.316198 0.323923 0.329762 0.330703 0.340748 0.349349 0.353981 0.365253 0.375580 0.383369 0.392912 0.396873 0.411750 0.424175 0.429345 0.437854 0.451152 0.455690 0.472414 0.480998 0.495428 0.503023 0.530577 0.539496 0.560979 0.568659 0.574725 0.595245 0.598086 0.630947 0.633874 0.649589 0.662682 0.679995 0.684880 0.705930 0.711447 0.738725 0.763641 0.813312 0.817385 0.834740 0.840671 0.868672 0.880122 0.891447 0.903717 0.919767 0.924690 0.940107 0.963819 0.987526 1.000524 1.019573 1.030750 1.054338 1.069508 1.080806 1.084698 1.104211 1.119464 1.166052 1.171788 1.192591 1.210215 1.249308 1.281160 1.328798 1.363234 1.380028 1.432711 1.494576 1.547439 1.631734 1.745734 1.763173 22.284229 22.490426 22.543087 22.552315 22.559806 22.582357 22.611689 22.657918 22.699034 22.709061 22.763497 31.344906 41.450675 41.464814 41.515161 41.557083 29.116778 29.116919 29.118716 29.118512 22.046844 15.954336 15.958863 15.958615 15.955315 15.958069 15.953751 15.953821 15.953850 15.953943 15.958208 15.957064 2.496251 2.504612 2.819406 2.572076 1.556815 1.578354 1.718656 1.619507 1.519983 1.535905 1.933513 1.504143 1.532546 1.801848 1.333951 2.061636 1.455963 1.520171 1.705283 1.864192 1.389823 1.305588 1.801877 1.499433 1.238677 1.272380 1.346604 1.319067 1.318303 1.313070 1.182904 1.468549 1.474729 1.299076 1.495584 1.736378 1.918364 2.299000 1.766560 2.369155 1.349764 1.893739 2.586003 2.225516 2.449641 1.419640 1.845996 1.383375 1.677875 1.926442 1.895283 1.807795 1.787463 1.713624 1.285991 1.266450 1.450172 1.466900 1.422578 1.370868 1.470558 1.642674 1.516879 1.623967 1.529019 1.389199 1.397800 2.303919 1.454420 1.728677 1.242987 1.799878 1.595545 1.595922 1.590803 1.436176 1.444026 1.564563 1.508019 1.923977 1.826524 1.647577 1.731879 1.630815 1.773686 1.540514 1.869443 2.169011 2.384177 1.665464 1.765243 1.893319 2.048015 1.896363 2.282174 1.885424 2.187566 2.042094 2.158597 1.894096 2.049929 1.839016 1.871312 2.147187 1.833752 2.602225 1.976231 2.204695 2.152263 3.152722 2.750107 2.328764 2.419012 2.265565 2.264200 2.564525 2.448381 2.446037 2.144222 2.296299 2.267596 2.675077 2.528725 2.687297 3.010337 2.833652 2.781485 2.848353 2.772815 2.721178 2.855105 2.890102 2.936905 2.807668 2.907787 2.855315 3.005752 2.755106 2.740474 2.804211 2.882599 2.888532 2.729952 2.614505 2.680685 2.708992 2.803413 2.680912 2.953816 3.118130 2.857882 3.554102 3.410574 3.096799 4.806100 4.728278 5.338076 4.889559 57.409443 57.407697 57.404150 57.405808 57.402273 57.399876 57.396278 57.387283 57.396877 57.398229 57.383237 80.066697 105.851812 105.850949 105.846665 105.838557 7.790771153751D+02 PT3745.200S 2017-12-11T17:30:38.000+01:00 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 O O O O N 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 -0.438291 -0.437064 -0.210442 -0.213386 0.023396 0.176302 -0.434095 0.465245 -0.457139 -0.439684 -0.718898 -0.334515 -0.367951 -0.397614 -0.409949 0.388759 0.209056 0.232767 0.214401 0.232048 0.214854 0.238549 0.252992 0.231710 0.206629 0.271580 0.233155 0.284971 0.284947 0.347143 0.350525 0.00000 -9.97479 -9.96640 -9.95483 -9.94819 -9.94417 -9.93872 -9.93722 -9.93369 -9.93021 -9.92593 -9.90766 -1.10708 -0.95628 -0.95153 -0.93100 -0.82006 -0.77364 -0.72818 -0.70752 -0.68498 -0.64145 -0.63767 -0.58528 -0.57526 -0.55109 -0.52436 -0.49570 -0.48427 -0.46913 -0.46648 -0.45243 -0.44032 -0.43202 -0.42635 -0.41980 -0.40638 -0.40456 -0.38430 -0.38196 -0.36546 -0.35394 -0.34959 -0.34224 -0.32590 -0.32268 -0.31102 -0.30351 -0.28264 -0.26760 -0.25888 -0.25475 -0.25443 -0.24377 -0.23630 -0.22474 -0.13657 -0.06519 -0.04913 0.00026 0.04388 0.05730 0.06879 0.07351 0.08652 0.08977 0.09193 0.10531 0.11062 0.11591 0.12994 0.13632 0.13972 0.14408 0.15206 0.15543 0.15981 0.16578 0.17100 0.17685 0.18494 0.18705 0.19338 0.20682 0.22108 0.23399 0.24541 0.24583 0.25911 0.27255 0.28625 0.28863 0.29762 0.30708 0.31620 0.32392 0.32976 0.33070 0.34075 0.34935 0.35398 0.36525 0.37558 0.38337 0.39291 0.39687 0.41175 0.42418 0.42935 0.43785 0.45115 0.45569 0.47241 0.48100 0.49543 0.50302 0.53058 0.53950 0.56098 0.56866 0.57472 0.59525 0.59809 0.63095 0.63387 0.64959 0.66268 0.67999 0.68488 0.70593 0.71145 0.73872 0.76364 0.81331 0.81739 0.83474 0.84067 0.86867 0.88012 0.89145 0.90372 0.91977 0.92469 0.94011 0.96382 0.98753 1.00052 1.01957 1.03075 1.05434 1.06951 1.08081 1.08470 1.10421 1.11946 1.16605 1.17179 1.19259 1.21021 1.24931 1.28116 1.32880 1.36323 1.38003 1.43271 1.49458 1.54744 1.63173 1.74573 1.76317 22.28423 22.49043 22.54309 22.55231 22.55981 22.58236 22.61169 22.65792 22.69903 22.70906 22.76350 31.34491 41.45068 41.46481 41.51516 41.55708 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 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 N 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 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 1.13234 0.85950 0.94417 0.91098 0.96873 1.13023 1.33891 0.23574 0.39221 0.53801 1.13234 0.85949 0.94481 0.90811 1.22087 1.04190 1.17916 0.42509 0.33453 0.39180 1.13276 0.85882 0.99135 0.92980 1.25314 1.00932 1.02337 0.38887 0.30992 0.31067 1.13276 0.85883 0.99104 0.92967 1.28390 1.01178 0.99055 0.40642 0.31212 0.29366 1.15967 0.83046 0.89532 0.64480 1.00701 0.95069 0.94953 0.17734 0.19030 0.17044 1.17438 0.81384 0.72303 0.53543 0.84966 0.86823 0.85671 0.04841 -0.01810 0.00250 1.17432 0.81419 0.72218 0.63959 0.89335 0.84634 0.90463 0.15750 0.04734 0.18537 1.17445 0.81385 0.75600 0.45664 0.90532 0.82293 0.83102 -0.12727 -0.02810 -0.04617 1.17444 0.81412 0.74059 0.65018 0.71328 0.95533 0.90465 0.07675 0.27793 0.13093 1.17441 0.81412 0.73750 0.65339 0.95144 0.72619 0.90322 0.25415 0.05604 0.16743 1.17423 0.81434 0.72199 0.70509 0.92875 0.87738 0.90332 0.23660 0.16220 0.19923 1.17438 0.81397 0.75198 0.59139 0.91884 0.84750 0.84965 0.01182 0.17974 0.22359 1.17436 0.81399 0.75102 0.55846 0.92387 0.84166 0.85648 0.02697 0.20644 0.17709 1.17438 0.81399 0.75373 0.57462 0.93781 0.83506 0.84170 0.13799 0.17047 0.15386 1.17437 0.81400 0.75211 0.58335 0.93381 0.83160 0.85280 0.12924 0.17851 0.17072 1.17439 0.81398 0.76761 0.37369 0.76959 0.89918 0.90712 -0.07719 0.00760 -0.02262 0.51428 0.30651 0.51193 0.26158 0.51741 0.27357 0.51409 0.22301 0.51882 0.25915 0.51573 0.27772 0.51169 0.23891 0.50984 0.25899 0.51204 0.28416 0.51507 0.20878 0.51770 0.23663 0.50683 0.20763 0.50734 0.20705 0.48771 0.16743 0.47861 0.14906 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 O O O O N 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 -0.450826 -0.438095 -0.208033 -0.210732 0.024432 0.145917 -0.384804 0.441333 -0.438217 -0.437897 -0.723131 -0.362865 -0.330339 -0.393617 -0.420511 0.386649 0.179207 0.226497 0.209022 0.262897 0.222029 0.206551 0.249395 0.231169 0.203801 0.276147 0.245675 0.285541 0.285612 0.344860 0.372332 0.00000 -2.68289965e+00 -1.25315722e+00 2.50468223e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8193 -3.1852 0.0064 7.5265 -114.3748 -98.8074 -93.8625 8.8964 0.5670 0.4240 -12.0266 3.5409 8.4857 8.8964 0.5670 0.4240 -168.2559 -14.9244 2.6393 15.9616 -26.2847 10.4574 12.5979 -4.7596 -9.6649 -5.1680 -4790.9472 -994.5547 -531.9318 98.2038 15.7537 41.1332 -132.4066 -1.2267 -81.0531 -892.0223 -847.2259 -250.5719 -47.7774 23.0870 33.5177 0 -782.7365491 5.419E-9 4.393E-5 -8.9414576,2.63255,6.3089076,6.6142189,0.4215779,0.3152308 C01 [X(C11H15N1O4)] -2.6828997 -1.2531572 0.0025047 @ 0.000003573 -0.000001723 0.000043993 -0.000016558 0.000009409 -0.000062568 0.000065844 0.000082513 0.000126261 0.000054932 -0.000109187 -0.000077067 -0.000018581 0.000070173 -0.000045547 -0.000091745 -0.000012712 -0.000116240 0.000004509 -0.000057137 0.000028426 0.000029059 0.000105479 0.000025681 0.000029387 0.000070244 0.000062186 -0.000013297 -0.000040835 -0.000025036 -0.000023681 -0.000017390 0.000039811 -0.000008300 -0.000014110 -0.000032104 0.000056715 -0.000028606 -0.000052669 0.000040398 -0.000018891 -0.000020624 0.000039680 0.000008253 0.000021099 -0.000188898 -0.000007085 0.000040163 0.000002564 -0.000015524 -0.000020013 0.000005922 0.000005201 0.000003075 -0.000027169 0.000009680 0.000004156 -0.000006518 0.000009973 0.000012993 0.000003209 -0.000012281 0.000008198 0.000002184 -0.000023282 -0.000019930 -0.000026117 -0.000030813 0.000021652 0.000001179 0.000005595 0.000004814 -0.000000410 0.000007806 -0.000006212 -0.000029888 -0.000002831 0.000022765 0.000046933 0.000028600 0.000015434 -0.000001376 0.000012620 0.000011941 0.000000529 -0.000003003 -0.000005357 0.000005909 -0.000018849 0.000002606 0.000060010 -0.000011287 -0.000011888 210.1219999999999 AuxInfo=1/0/N:11,7,12,13,14,15,9,10,8,16,6,5,1,2,3,4/E:(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.1,16.1/rA:31OOO1O1NCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s2s6;s7;s8;s8;s12;s13;s5s14s15;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000212997 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:11,7,12,13,14,15,9,10,8,16,6,5,1,2,3,4/E:(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.1,16.1/rA:31OOO1O1NCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s2s6;s7;s8;s8;s12;s13;s5s14s15;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19863.inp" -scrdir="/scratch/" chk=000212997-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 000212997 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 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 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| 0.000238 0.000073 0.077331 0.030975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563845e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.6058585968 190 444 190 60 60 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 0 210.1219999999999 AuxInfo=1/0/N:11,7,12,13,14,15,9,10,8,16,6,5,1,2,3,4/E:(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.1,16.1/rA:31OOO1O1NCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s2s6;s7;s8;s8;s12;s13;s5s14s15;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.952792 0.000000 8.626010 7.111653 0.000000 8.471080 7.732770 2.280827 0.000000 7.879486 6.771687 1.291691 1.292487 0.000000 2.534056 2.537458 6.570314 6.560711 5.858308 0.000000 3.218189 3.817047 7.424569 7.229075 6.644432 1.572974 0.000000 3.808176 3.183226 5.055188 5.054950 4.317347 1.541317 2.598894 0.000000 1.473427 2.863462 7.281461 7.014093 6.465697 1.567652 2.601830 2.497980 0.000000 2.786785 1.461592 7.098147 7.534536 6.635319 1.563535 2.482329 2.584439 2.525777 0.000000 4.085193 5.181256 7.600239 6.962278 6.639833 2.694138 1.543481 3.209387 3.290373 3.950494 0.000000 4.774008 3.174401 4.189986 4.807124 3.782892 2.594526 3.682597 1.422830 3.623060 2.911043 4.465986 0.000000 4.474493 4.468391 4.802794 4.184095 3.778121 2.574487 3.245803 1.426409 3.014173 3.915790 3.170001 2.436107 0.000000 6.028345 4.438478 2.782590 3.653144 2.496550 3.892620 4.874448 2.470889 4.770542 4.316046 5.384507 1.408131 2.820355 0.000000 5.790745 5.447931 3.651978 2.778531 2.494894 3.880055 4.551793 2.475526 4.321377 5.055409 4.361254 2.826582 1.406395 2.459499 0.000000 6.444696 5.420136 2.379743 2.379649 1.481226 4.377102 5.209355 2.836151 5.038109 5.197254 5.321684 2.427867 2.423494 1.410114 1.410598 0.000000 2.850300 3.926246 8.463255 8.293513 7.701981 2.172221 1.112191 3.522014 2.779852 2.641442 2.165795 4.562508 4.222033 5.841399 5.577746 6.248241 0.000000 4.110208 4.053254 7.294508 7.322762 6.641497 2.180688 1.108804 2.891896 3.531648 2.613642 2.167717 3.630169 3.694211 4.776628 4.828064 5.260840 1.765957 0.000000 2.129562 3.959899 7.474631 6.862759 6.510409 2.223283 2.791881 2.874243 1.106995 3.493838 2.919184 4.189465 2.867104 5.170584 4.160763 5.143814 3.028479 3.842149 0.000000 2.043234 2.691104 6.848204 6.679054 6.096908 2.194570 3.541456 2.604149 1.101050 2.884215 4.225940 3.453655 3.085639 4.457872 4.175567 4.744689 3.817002 4.353010 1.791436 0.000000 3.882290 2.059090 6.724717 7.398614 6.402623 2.206332 2.841635 2.758656 3.487594 1.102725 4.287104 2.662990 4.157861 3.991345 5.122077 5.034791 3.179277 2.525886 4.372877 3.787849 0.000000 2.630016 2.117365 8.173950 8.537541 7.680680 2.184471 2.533019 3.510487 2.881712 1.107964 4.042906 3.985319 4.735331 5.392221 5.973364 6.227559 2.218286 2.683151 3.778591 3.463522 1.782340 0.000000 4.855208 5.554429 6.797627 6.062921 5.808344 3.048231 2.208509 3.010758 3.807273 4.374705 1.102573 4.154018 2.678959 4.829973 3.630100 4.593665 3.099335 2.514153 3.416603 4.563987 4.530692 4.690324 0.000000 4.778235 5.979743 8.491596 7.841229 7.551413 3.608297 2.176161 4.233744 4.221297 4.652253 1.105402 5.406110 4.232145 6.324894 5.348215 6.280710 2.437618 2.504755 3.852458 5.223338 4.910143 4.538303 1.779051 0.000000 3.776724 5.407721 7.950036 7.099228 6.897749 2.977425 2.216194 3.530574 3.011593 4.362336 1.106325 4.916845 3.245177 5.803439 4.462890 5.598625 2.581228 3.110566 2.315881 3.932309 4.913257 4.439266 1.789741 1.778804 0.000000 4.790745 2.593326 4.825044 5.761648 4.645437 2.814666 3.923136 2.186039 3.909238 2.503015 4.996083 1.091712 3.434089 2.151158 3.917047 3.408035 4.633245 3.731910 4.687669 3.737393 2.033034 3.563920 4.845515 5.852937 5.514935 0.000000 4.251810 4.946391 5.759003 4.819432 4.642167 2.779264 3.144031 2.189778 2.850230 4.302288 2.674862 3.435228 1.093317 3.913297 2.149346 3.405735 4.002978 3.823217 2.314538 3.128680 4.722159 4.934877 2.309872 3.722505 2.441062 4.352667 0.000000 6.861324 4.901565 2.440628 3.978161 2.695552 4.781663 5.775319 3.467609 5.693466 4.937003 6.384775 2.188860 3.913177 1.093153 3.440930 2.167493 6.704483 5.556886 6.183705 5.309746 4.460750 6.014828 5.829479 7.283472 6.858558 2.497288 5.005848 0.000000 6.491951 6.450037 3.976759 2.436296 2.694574 4.762654 5.288567 3.472721 5.023565 6.046527 4.813964 3.919434 2.188868 3.441660 1.093097 2.169093 6.294237 5.630679 4.653947 4.891575 6.165811 6.912835 4.009469 5.738285 4.773776 5.009518 2.496249 4.329178 0.000000 0.989457 3.631531 9.213334 8.966215 8.419478 2.813370 2.977956 4.231678 2.036760 3.128911 3.737346 5.303767 4.836895 6.591064 6.217163 6.963740 2.334496 3.892491 2.379237 2.880089 4.155941 2.687702 4.661610 4.239109 3.426994 5.337067 4.478378 7.460861 6.872653 0.000000 2.309211 0.993008 7.827606 8.273264 7.400171 2.815660 4.045491 3.690051 2.615695 1.991552 5.338051 3.942937 4.823121 5.191759 5.893445 6.034436 3.955966 4.487450 3.706226 2.421335 2.859271 2.279686 5.847334 6.120547 5.388449 3.510524 5.120001 5.727719 6.820333 3.077281 0.000000 C11H15NO4 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 0 210.1219999999999 AuxInfo=1/0/N:11,7,12,13,14,15,9,10,8,16,6,5,1,2,3,4/E:(3,4)(5,6)(7,8)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,15.1,16.1/rA:31OOO1O1NCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6;s1s6;s2s6;s7;s8;s8;s12;s13;s5s14s15;s7;s7;s9;s9;s10;s10;s11;s11;s11;s12;s13;s14;s15;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0162895 0.2656861 0.2374022 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= 40851 LenC2= 7271 LenP2D= 24389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.35D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -782.309544390910 -782.343205090363 -0.033660699453 -779.908860010492 2.434345079871 -782.376790557980 -2.467930547488 -782.653840922010 -0.277050364031 -782.437879755064 0.215961166946 -782.559724938820 -0.121845183756 -782.697926666130 -0.138201727310 -782.732019257787 -0.034092591657 -782.736156554972 -0.004137297185 -782.736445653081 -0.000289098108 -782.736459721203 -0.000014068122 -782.736513177910 -0.000053456707 -782.736513244661 -0.000000066751 -782.736513293953 -0.000000049292 -782.736513157523 0.000000136430 -782.736513732705 -0.000000575182 -782.736513750472 -0.000000017767 -782.736513750781 -0.000000000309 -782.736513750820 -0.000000000038 -782.736513750813 0.000000000007 -782.736513751 21 7.790774068947e+02 -4.055952246661e+03 1.380532467419e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242933. IVT= 129508 IEndB= 129508 NGot= 939524096 MDV= 774765004 LenX= 774765004 LenY= 774728463 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= 18145 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168122590. 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= 18145 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= 8.13D-15 1.04D-09 XBig12= 4.78D+02 1.42D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.13D-15 1.04D-09 XBig12= 5.26D+02 7.36D+00. 93 vectors produced by pass 2 Test12= 8.13D-15 1.04D-09 XBig12= 7.09D-01 7.51D-02. 93 vectors produced by pass 3 Test12= 8.13D-15 1.04D-09 XBig12= 6.46D-04 3.91D-03. 60 vectors produced by pass 4 Test12= 8.13D-15 1.04D-09 XBig12= 8.40D-08 3.02D-05. 9 vectors produced by pass 5 Test12= 8.13D-15 1.04D-09 XBig12= 1.32D-11 6.46D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.04D-09 XBig12= 3.63D-15 7.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.468 -5.403 135.436 3.801 14.755 96.121 370.462 -10.182 304.826 6.529 71.209 176.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1893.700S 2017-12-11T17:38:39.000+01:00 -18.79813 -18.79799 -18.78991 -18.76288 -14.20892 -9.97479 -9.96640 -9.95483 -9.94818 -9.94417 -9.93872 -9.93721 -9.93368 -9.93020 -9.92593 -9.90766 -1.10708 -0.95628 -0.95153 -0.93100 -0.82006 -0.77364 -0.72818 -0.70752 -0.68498 -0.64145 -0.63767 -0.58528 -0.57526 -0.55109 -0.52435 -0.49569 -0.48427 -0.46913 -0.46648 -0.45243 -0.44032 -0.43202 -0.42635 -0.41980 -0.40638 -0.40456 -0.38430 -0.38196 -0.36546 -0.35394 -0.34959 -0.34224 -0.32590 -0.32268 -0.31102 -0.30351 -0.28264 -0.26759 -0.25888 -0.25475 -0.25443 -0.24376 -0.23630 -0.22474 -0.13657 -0.06519 -0.04914 0.00027 0.04389 0.05730 0.06879 0.07351 0.08652 0.08977 0.09193 0.10531 0.11063 0.11590 0.12993 0.13632 0.13972 0.14409 0.15206 0.15543 0.15981 0.16578 0.17100 0.17685 0.18494 0.18705 0.19338 0.20682 0.22108 0.23399 0.24542 0.24585 0.25908 0.27252 0.28629 0.28863 0.29761 0.30708 0.31620 0.32396 0.32977 0.33070 0.34075 0.34936 0.35398 0.36527 0.37564 0.38340 0.39288 0.39690 0.41179 0.42420 0.42935 0.43787 0.45117 0.45572 0.47243 0.48101 0.49544 0.50304 0.53057 0.53949 0.56098 0.56871 0.57474 0.59526 0.59810 0.63096 0.63387 0.64958 0.66269 0.68002 0.68491 0.70592 0.71148 0.73873 0.76363 0.81332 0.81738 0.83475 0.84067 0.86869 0.88012 0.89144 0.90372 0.91977 0.92469 0.94011 0.96382 0.98751 1.00053 1.01954 1.03071 1.05433 1.06950 1.08081 1.08470 1.10422 1.11946 1.16606 1.17179 1.19258 1.21022 1.24928 1.28113 1.32878 1.36323 1.38005 1.43271 1.49459 1.54746 1.63174 1.74576 1.76318 22.28423 22.49043 22.54309 22.55232 22.55981 22.58236 22.61169 22.65792 22.69904 22.70906 22.76350 31.34491 41.45068 41.46482 41.51517 41.55709 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 O O O O N 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 -0.450853 -0.438173 -0.208032 -0.210741 0.024460 0.145598 -0.384773 0.441494 -0.438102 -0.437631 -0.723024 -0.362849 -0.330280 -0.393778 -0.420352 0.386588 0.179206 0.226511 0.209003 0.262860 0.221999 0.206502 0.249376 0.231157 0.203776 0.276066 0.245683 0.285554 0.285582 0.344852 0.372321 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 O O O O N C C C C C C C C C C C -0.106001 -0.065852 -0.208032 -0.210741 0.024460 0.145598 0.020943 0.441494 0.033761 -0.009130 -0.038715 -0.086783 -0.084596 -0.108224 -0.134769 0.386588 0.00000 -2.65290132e+00 1.22605874e+00 -4.77436443e-01 2.07468097e+02 -5.40319701e+00 1.35436133e+02 3.80105833e+00 1.47552045e+01 9.61205688e+01 -7.1711 -0.0008 -0.0006 0.0004 5.7373 15.6633 33.5627 52.4850 66.9986 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 33.3570 52.3608 66.9221 75.8909 100.3443 115.6747 151.6209 171.8809 196.8070 222.3819 256.7117 285.3084 296.7769 317.7772 325.7759 331.1247 369.9969 397.0426 415.2909 463.7356 501.2957 517.7825 547.3050 570.9836 628.6682 637.2636 675.1084 710.3031 746.1705 769.5104 789.8707 820.1202 848.6180 855.3668 889.1994 956.0581 966.5635 985.0402 993.7770 997.5312 1002.5885 1009.6079 1046.5722 1079.7888 1091.7325 1101.0253 1123.8901 1144.7143 1188.0334 1196.0575 1203.5123 1229.0154 1238.4823 1301.8323 1310.3229 1324.1295 1337.2125 1356.4833 1360.4760 1378.1729 1385.4128 1390.6555 1400.9106 1415.1342 1462.2637 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