Gaussian 09 GINC-KIMIK2064 CBGUSER 000138913 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 159.06146099999995 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)/rA:28PONNCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2s5;s4;s4;s3;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15860.inp" -scrdir="/scratch/" chk=000138913.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 000138913 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 31 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 6 5 9 7 8 6 12 13 14 15 10 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.6302 1.7249 1.7008 1.4298 1.469 1.4634 1.464 1.4638 1.5173 1.0958 1.0983 1.0944 1.0971 1.5148 1.0983 1.0959 1.5147 1.0995 1.0968 1.0969 1.0963 1.0969 1.0967 1.0941 1.0941 1.0941 1.0955 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 1 5 1 1 7 3 3 3 6 6 12 2 2 2 5 5 14 4 4 4 10 10 16 4 4 4 11 11 18 3 3 3 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 1 2 3 3 3 4 4 4 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 11 11 11 3 4 4 6 5 9 9 7 8 8 6 12 13 12 13 13 5 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 95.7983 98.0194 105.849 110.9691 107.2654 114.6591 111.0089 114.7485 114.759 109.999 105.0906 114.3189 108.3901 112.4282 109.6535 106.879 106.1749 108.9906 109.1821 111.4412 112.4293 108.5412 111.4827 110.9124 111.6883 109.005 110.1769 103.2543 111.4851 109.1944 114.0091 105.673 110.6946 105.2466 110.8702 110.2169 112.9977 106.2099 108.2253 108.0473 108.7236 113.0229 113.8411 105.8158 106.2092 108.7025 112.7262 111.765 109.5571 108.855 106.5169 107.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 2 4 4 2 2 3 3 1 1 1 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 8 8 8 1 1 1 7 7 7 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 2 2 3 3 3 3 4 4 4 4 6 6 6 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 5 9 5 9 7 8 7 8 5 14 15 6 12 13 6 12 13 20 21 22 20 21 22 10 16 17 10 16 17 11 18 19 11 18 19 2 14 15 2 14 15 2 14 15 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12.6651 119.6143 11.9686 -111.7962 -88.0864 148.1487 -158.3942 72.7537 -59.9959 171.1519 -32.622 -152.777 88.8128 -31.0467 -154.7909 86.13 94.9244 -28.8197 -147.8988 -60.0054 -177.3139 61.6922 178.2494 60.9409 -60.053 -71.189 50.481 165.0703 59.9982 -178.3317 -63.7424 -168.8224 -52.4351 64.9449 59.9959 176.3832 -66.2369 40.1442 158.6944 -79.1857 165.0844 -76.3654 45.7546 -76.1682 42.382 164.5019 172.8798 -69.945 54.7143 50.1106 167.2858 -68.0549 -62.5277 54.6474 179.3067 -75.1908 47.7998 166.3918 166.2928 -70.7165 47.8755 52.8422 175.8328 -65.5751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 5460 NPrTT= 26387 LenC2= 5246 LenP2D= 17422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.65D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00207 0.00427 0.00575 0.00594 0.00833 0.01150 0.01483 0.01779 0.02393 0.03974 0.04199 0.04532 0.04630 0.05535 0.05578 0.05602 0.05672 0.05718 0.05736 0.05801 0.06255 0.07030 0.07514 0.08773 0.08887 0.09456 0.10186 0.10273 0.11388 0.12324 0.12756 0.13204 0.14739 0.15844 0.15918 0.15992 0.15998 0.16003 0.16030 0.16069 0.16089 0.16117 0.17149 0.18389 0.18617 0.20715 0.21902 0.22776 0.24171 0.24993 0.27667 0.28842 0.30524 0.30938 0.31780 0.33787 0.33867 0.33894 0.33987 0.34034 0.34056 0.34062 0.34086 0.34117 0.34176 0.34180 0.34209 0.34250 0.34324 0.34342 0.34418 0.34439 0.35878 0.36688 0.37259 0.39046 0.40387 RFO step: Lambda=-3.10947507D-08. 1 2 3 0.00214287 0.00000205 0.00000000 0.00000148 0.00000065 0.00000065 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 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 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 3.44315 3.37762 3.44631 2.81775 2.82065 2.79563 2.80263 2.80469 2.95773 2.08642 2.08198 2.08599 2.09195 2.93259 2.09014 2.09333 2.91710 2.08919 2.10583 2.08630 2.08914 2.10231 2.09092 2.08836 2.08973 2.08886 2.08666 2.09077 1.61856 1.66927 1.68063 1.91727 1.87428 2.07376 2.04548 2.03224 2.02794 2.04757 1.87540 1.91570 1.89682 1.95050 1.91777 1.90678 1.90805 1.88266 1.86812 1.94175 1.94619 1.91449 2.02279 1.86727 1.88533 1.91575 1.90638 1.85923 1.95715 1.87449 1.95673 1.89194 1.90734 1.87293 1.91109 1.91663 1.98169 1.87954 1.88221 1.88971 1.92397 1.94958 1.93691 1.87975 1.88684 1.88457 1.95370 1.92128 1.92326 1.88876 1.87865 1.89667 -0.20645 1.47959 0.51667 -1.85638 -1.15860 2.75153 -2.75268 1.00567 -1.12268 2.63566 -0.14902 -2.26276 1.96138 -0.67351 -2.79795 1.40089 1.71388 -0.41056 -2.49491 -0.67182 -2.73214 1.43279 -2.97171 1.25115 -0.86710 -1.38761 0.75525 2.75086 1.13015 -3.01017 -1.01456 -2.52960 -0.45290 1.60031 1.23429 -2.97219 -0.91898 0.52717 2.60464 -1.53504 2.62975 -1.57597 0.56754 -1.53370 0.54377 2.68727 3.13472 -1.05925 1.04483 1.01759 3.10681 -1.07229 -1.01486 1.07435 -3.10475 -1.09632 1.00514 3.09683 3.12046 -1.06127 1.03042 1.08446 -3.09727 -1.00558 -0.00003 0.00007 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -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 0.00001 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 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00018 0.00036 -0.00021 -0.00042 -0.00016 -0.00007 -0.00008 0.00004 0.00027 0.00003 0.00000 0.00005 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00019 0.00016 -0.00007 0.00013 -0.00002 -0.00029 0.00008 0.00046 -0.00036 0.00005 0.00029 -0.00005 0.00019 -0.00027 0.00003 -0.00016 0.00022 0.00037 -0.00005 -0.00034 -0.00003 -0.00014 -0.00012 0.00001 0.00005 -0.00004 0.00005 0.00007 0.00002 -0.00010 0.00007 -0.00006 0.00000 0.00005 0.00004 0.00008 0.00006 -0.00011 -0.00003 -0.00006 0.00005 0.00006 -0.00008 -0.00002 -0.00004 0.00003 0.00013 0.00000 -0.00005 0.00003 -0.00005 -0.00008 -0.00172 -0.00180 0.00057 0.00078 0.00044 0.00065 0.00181 0.00155 0.00162 0.00137 0.00234 0.00240 0.00240 0.00065 0.00084 0.00096 0.00026 0.00045 0.00056 -0.00005 0.00001 -0.00002 0.00025 0.00031 0.00028 -0.00060 -0.00073 -0.00062 -0.00049 -0.00062 -0.00051 -0.00104 -0.00116 -0.00112 -0.00145 -0.00156 -0.00152 -0.00189 -0.00150 -0.00195 -0.00193 -0.00155 -0.00200 -0.00230 -0.00192 -0.00236 -0.00071 -0.00067 -0.00064 -0.00060 -0.00056 -0.00053 -0.00070 -0.00065 -0.00063 -0.00162 -0.00149 -0.00162 -0.00148 -0.00135 -0.00148 -0.00151 -0.00138 -0.00151 -0.00015 0.00000 -0.00007 0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00010 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00010 0.00005 0.00002 -0.00001 -0.00013 -0.00011 0.00001 0.00005 0.00001 0.00007 0.00001 -0.00007 0.00013 -0.00010 -0.00003 0.00002 0.00002 -0.00008 -0.00004 0.00007 0.00001 0.00008 -0.00001 0.00001 0.00001 -0.00005 -0.00006 0.00000 0.00007 -0.00005 0.00006 -0.00005 -0.00002 0.00003 0.00002 -0.00003 0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 -0.00005 0.00000 0.00002 0.00003 0.00003 -0.00046 -0.00039 0.00015 0.00047 0.00004 0.00036 0.00008 -0.00003 0.00013 0.00001 0.00062 0.00065 0.00067 0.00020 0.00000 0.00007 -0.00012 -0.00032 -0.00025 -0.00021 -0.00026 -0.00024 0.00010 0.00005 0.00007 -0.00054 -0.00048 -0.00055 -0.00041 -0.00035 -0.00042 -0.00037 -0.00025 -0.00026 -0.00048 -0.00037 -0.00038 -0.00052 -0.00051 -0.00048 -0.00039 -0.00038 -0.00035 -0.00042 -0.00040 -0.00037 0.00001 -0.00002 -0.00001 -0.00005 -0.00007 -0.00006 0.00005 0.00002 0.00003 -0.00013 -0.00016 -0.00015 -0.00026 -0.00028 -0.00027 -0.00024 -0.00027 -0.00026 0.00003 0.00036 -0.00028 -0.00038 -0.00017 -0.00007 -0.00008 0.00001 0.00037 0.00003 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00000 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00017 0.00026 -0.00002 0.00016 -0.00003 -0.00042 -0.00004 0.00047 -0.00031 0.00007 0.00035 -0.00005 0.00012 -0.00015 -0.00007 -0.00019 0.00024 0.00039 -0.00013 -0.00039 0.00004 -0.00013 -0.00004 0.00000 0.00006 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00003 0.00007 0.00010 0.00002 -0.00008 -0.00005 -0.00006 0.00001 0.00008 -0.00005 -0.00003 -0.00002 0.00001 0.00010 -0.00005 -0.00005 0.00006 -0.00002 -0.00004 -0.00217 -0.00219 0.00072 0.00125 0.00048 0.00101 0.00189 0.00152 0.00175 0.00138 0.00296 0.00305 0.00308 0.00085 0.00084 0.00103 0.00014 0.00013 0.00031 -0.00025 -0.00025 -0.00026 0.00035 0.00035 0.00035 -0.00115 -0.00121 -0.00117 -0.00090 -0.00097 -0.00093 -0.00141 -0.00141 -0.00138 -0.00192 -0.00193 -0.00190 -0.00241 -0.00201 -0.00243 -0.00233 -0.00193 -0.00234 -0.00272 -0.00232 -0.00274 -0.00070 -0.00068 -0.00065 -0.00065 -0.00063 -0.00060 -0.00065 -0.00063 -0.00060 -0.00176 -0.00166 -0.00177 -0.00174 -0.00164 -0.00175 -0.00175 -0.00165 -0.00176 3.44317 3.37798 3.44604 2.81736 2.82048 2.79556 2.80255 2.80469 2.95810 2.08645 2.08198 2.08604 2.09194 2.93258 2.09014 2.09333 2.91705 2.08921 2.10583 2.08632 2.08917 2.10233 2.09092 2.08836 2.08973 2.08886 2.08667 2.09076 1.61840 1.66953 1.68061 1.91743 1.87424 2.07334 2.04544 2.03271 2.02762 2.04764 1.87576 1.91566 1.89694 1.95035 1.91770 1.90659 1.90829 1.88305 1.86799 1.94137 1.94623 1.91436 2.02275 1.86727 1.88539 1.91573 1.90638 1.85924 1.95717 1.87447 1.95675 1.89194 1.90730 1.87296 1.91116 1.91673 1.98171 1.87945 1.88216 1.88965 1.92398 1.94966 1.93686 1.87972 1.88681 1.88458 1.95380 1.92123 1.92321 1.88882 1.87864 1.89663 -0.20862 1.47740 0.51739 -1.85513 -1.15812 2.75254 -2.75079 1.00719 -1.12093 2.63704 -0.14605 -2.25970 1.96446 -0.67266 -2.79711 1.40191 1.71402 -0.41043 -2.49460 -0.67207 -2.73239 1.43254 -2.97136 1.25150 -0.86675 -1.38876 0.75404 2.74970 1.12925 -3.01114 -1.01548 -2.53101 -0.45431 1.59893 1.23237 -2.97412 -0.92088 0.52476 2.60263 -1.53747 2.62742 -1.57789 0.56519 -1.53642 0.54145 2.68453 3.13402 -1.05993 1.04419 1.01695 3.10618 -1.07289 -1.01551 1.07372 -3.10534 -1.09808 1.00348 3.09506 3.11872 -1.06290 1.02867 1.08271 -3.09892 -1.00734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.006767 0.002143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.192792e-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 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 6 5 9 7 8 6 12 13 14 15 10 16 17 11 18 19 20 21 22 23 24 25 26 27 28 1.822 1.7874 1.8237 1.4911 1.4926 1.4794 1.4831 1.4842 1.5652 1.1041 1.1017 1.1039 1.107 1.5519 1.1061 1.1077 1.5437 1.1056 1.1144 1.104 1.1055 1.1125 1.1065 1.1051 1.1058 1.1054 1.1042 1.1064 -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 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 2 2 3 1 1 1 5 1 1 7 3 3 3 6 6 12 2 2 2 5 5 14 4 4 4 10 10 16 4 4 4 11 11 18 3 3 3 20 20 21 7 7 7 23 23 24 8 8 8 26 26 27 1 1 1 2 3 3 3 4 4 4 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 11 11 11 3 4 4 6 5 9 9 7 8 8 6 12 13 12 13 13 5 14 15 14 15 15 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 92.7367 95.6419 96.2929 109.8516 107.3882 118.8179 117.1973 116.4386 116.1921 117.3174 107.4525 109.7616 108.68 111.7554 109.8802 109.2503 109.3231 107.8686 107.0356 111.2543 111.5084 109.6924 115.8974 106.987 108.0215 109.7646 109.2273 106.526 112.1366 107.4006 112.1123 108.4 109.2826 107.3109 109.4973 109.815 113.5423 107.6897 107.8429 108.2726 110.2353 111.7028 110.9766 107.7019 108.1077 107.9778 111.9387 110.0814 110.1945 108.218 107.6388 108.6713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 2 4 4 2 2 3 3 1 1 1 1 1 1 9 9 9 1 1 1 5 5 5 1 1 1 8 8 8 1 1 1 7 7 7 3 3 3 12 12 12 13 13 13 4 4 4 16 16 16 17 17 17 4 4 4 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 2 2 3 3 3 3 4 4 4 4 6 6 6 5 5 5 5 5 5 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 5 9 5 9 7 8 7 8 5 14 15 6 12 13 6 12 13 20 21 22 20 21 22 10 16 17 10 16 17 11 18 19 11 18 19 2 14 15 2 14 15 2 14 15 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -11.8288 84.7745 29.6031 -106.3627 -66.3831 157.651 -157.7168 57.6206 -64.325 151.0124 -8.5379 -129.6465 112.3791 -38.5891 -160.3108 80.2648 98.1983 -23.5234 -142.9478 -38.4925 -156.5403 82.0929 -170.2665 71.6856 -49.6812 -79.5044 43.2726 157.6129 64.7529 -172.4701 -58.1298 -144.9354 -25.9492 91.691 70.7197 -170.2941 -52.6539 30.2048 149.2351 -87.9512 150.6735 -90.2963 32.5174 -87.8748 31.1555 153.9691 179.6063 -60.6906 59.8646 58.3038 178.007 -61.4378 -58.1473 61.5558 -177.889 -62.8145 57.5903 177.4353 178.7891 -60.8061 59.0389 62.1348 -177.4604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 159.06146099999995 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)/rA:28PONNCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2s5;s4;s4;s3;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.630161 0.000000 1.724860 2.490121 0.000000 1.700775 2.514685 2.733153 0.000000 2.576300 2.356923 1.469038 3.374027 0.000000 2.523862 1.429776 2.370834 3.535691 1.517293 0.000000 2.668492 3.849868 3.173224 1.464039 4.089978 4.666460 0.000000 2.668415 3.091601 4.078485 1.463754 4.604429 4.386799 2.398293 0.000000 2.687513 3.500157 1.463353 3.997669 2.416791 3.172022 4.257954 5.263214 0.000000 3.228886 4.659794 3.985826 2.462180 5.174346 5.624532 1.514788 2.878753 4.708045 0.000000 4.012541 4.294704 5.160383 2.461942 5.530941 5.452910 2.878648 1.514740 6.459483 3.493273 0.000000 3.549938 3.323476 2.164396 4.432582 1.095770 2.184385 5.010484 5.695459 2.539812 6.059735 6.599406 0.000000 2.997444 2.738148 2.093413 3.213317 1.098303 2.151604 3.839817 4.430463 3.292550 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74251 1.22685 0.95971 1.02101 1.05276 0.69136 1.82768 1.82421 1.83666 0.16713 0.16855 0.16432 0.52134 0.47089 0.64410 0.09003 0.11290 0.44003 1.13224 0.85949 0.92863 0.93172 1.06758 1.14279 1.27247 0.30849 0.38767 0.48898 1.15935 0.83089 0.82206 0.79678 0.97885 1.00762 1.06158 0.23424 0.24919 0.31459 1.15930 0.83094 0.81552 0.81790 0.96023 1.00596 1.10316 0.16364 0.24660 0.36518 1.17427 0.81419 0.73547 0.60188 0.92718 0.82926 0.90610 0.22758 0.07888 0.12965 1.17436 0.81421 0.74875 0.57783 0.76251 0.95538 0.89773 0.08132 0.17391 0.14121 1.17426 0.81427 0.72999 0.61228 0.93229 0.82466 0.89998 0.17772 0.09897 0.13465 1.17426 0.81427 0.73187 0.59071 0.84478 0.90940 0.90254 0.07295 0.14842 0.13396 1.17425 0.81435 0.73464 0.66805 0.87773 0.88804 0.92577 0.17763 0.16847 0.20151 1.17419 0.81436 0.72650 0.66447 0.92128 0.90711 0.90651 0.23098 0.19678 0.16514 1.17421 0.81432 0.72684 0.67277 0.90017 0.91994 0.90746 0.18135 0.22541 0.19033 0.51471 0.25346 0.51621 0.21722 0.51762 0.24865 0.52048 0.27077 0.51599 0.22700 0.52054 0.23853 0.51744 0.24167 0.52095 0.27006 0.51467 0.24227 0.51633 0.25253 0.51942 0.26813 0.51416 0.26992 0.51709 0.25593 0.51417 0.24903 0.51777 0.26405 0.51121 0.25020 0.51422 0.26745 -1.3116 -0.9161 -0.8311 1.8028 -64.4504 -76.5509 -78.6914 -0.2547 1.8356 -1.6581 8.7805 -3.3200 -5.4605 -0.2547 1.8356 -1.6581 -26.2195 5.2340 -20.9020 -3.4284 7.3849 -7.5932 -1.4599 4.1367 -7.8795 6.3189 -1846.8323 -762.9533 -302.8823 -6.7451 20.7100 -2.8517 2.1532 10.8099 10.6882 -425.8212 -361.2966 -180.4734 10.0745 5.6066 -3.8453 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 0 159.06146099999995 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)/rA:28PONNCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2s5;s4;s4;s3;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.822035 0.000000 1.787359 2.612555 0.000000 1.823711 2.701681 2.689825 0.000000 2.648984 2.493502 1.492623 3.027724 0.000000 2.718148 1.491087 2.465559 3.329493 1.565162 0.000000 2.816731 4.074291 3.171366 1.483090 3.721141 4.488524 0.000000 2.813910 3.088620 4.027810 1.484176 4.119491 3.953442 2.534294 0.000000 2.816445 3.607819 1.479382 4.074823 2.536730 3.388389 4.388538 5.407157 0.000000 3.552868 5.061547 4.250015 2.572600 5.094872 5.758982 1.551859 3.192855 5.224441 0.000000 4.098112 4.044500 4.920769 2.512428 4.617973 4.506693 3.174857 1.543663 6.387768 4.022380 0.000000 3.617550 3.411353 2.135723 4.089576 1.104084 2.224801 4.610939 5.210631 2.601157 5.982373 5.611939 0.000000 3.009859 2.977539 2.120177 2.683532 1.101739 2.199168 3.198619 3.710903 3.372162 4.706249 3.910021 1.798589 0.000000 3.511930 2.109956 3.380215 3.652939 2.218302 1.103859 4.841012 3.973484 4.421000 6.191119 4.169390 2.785549 2.404786 0.000000 3.370984 2.101424 2.972119 4.326463 2.223897 1.107010 5.459858 4.959206 3.438209 6.664913 5.578990 2.448835 3.090974 1.807628 0.000000 2.850474 4.209525 2.596075 2.093180 3.289929 4.373558 1.106056 3.436623 3.637625 2.189173 4.066085 4.003362 2.876073 4.868228 5.241435 0.000000 3.730304 4.687322 3.917997 2.107883 4.124982 4.917163 1.107740 2.768801 5.204282 2.183479 2.826314 4.953139 3.338282 5.050095 5.959819 1.774114 0.000000 2.747601 2.472877 4.123910 2.099145 4.114922 3.537366 3.437550 1.105552 5.425287 4.100713 2.163912 5.200826 3.925881 3.528789 4.431591 4.190961 3.784166 0.000000 3.343657 3.915765 4.740621 2.165575 5.071931 4.948713 2.798230 1.114360 6.021207 2.872227 2.181927 6.165475 4.698125 5.047543 5.903596 3.820292 3.091671 1.788075 0.000000 2.885343 4.038797 2.120775 4.276546 3.459827 4.177450 4.471231 5.582384 1.104023 4.984251 6.735469 3.677370 4.201889 5.237508 4.249641 3.769046 5.422153 5.630483 6.009917 0.000000 3.727916 4.524314 2.125930 4.686543 2.899924 4.058031 4.733352 6.102018 1.105526 5.613696 6.930226 2.629205 3.581064 4.990015 4.114193 3.802316 5.426145 6.245155 6.737955 1.784040 0.000000 3.288009 3.584876 2.177376 4.737528 2.800266 3.244319 5.290505 5.929979 1.112494 6.167768 6.910449 2.683863 3.827012 4.305392 2.935516 4.632598 6.085969 5.751182 6.605794 1.791420 1.797516 0.000000 4.486751 6.037112 4.889836 3.506599 5.739310 6.594776 2.195525 4.184731 5.743604 1.106467 4.793826 6.516184 5.279699 7.023046 7.495985 2.520962 2.512517 5.149436 3.872076 5.480850 5.949477 6.769053 0.000000 4.047495 5.350086 5.032300 2.880305 5.745606 6.192454 2.213122 2.950120 6.105597 1.105112 3.690432 6.714342 5.298950 6.501191 7.141766 3.118343 2.555842 3.882264 2.305025 5.876206 6.585504 6.973931 1.785818 0.000000 3.242426 4.929492 4.074291 2.863472 5.168899 5.762424 2.204500 3.584783 4.823938 1.105837 4.711279 6.037179 5.012903 6.355587 6.545341 2.551947 3.109098 4.279353 3.219911 4.379139 5.311577 5.734634 1.791012 1.788443 0.000000 4.607590 4.867637 5.249384 2.825436 5.032018 5.225219 2.935366 2.209021 6.702655 3.684976 1.105377 5.966543 4.182720 4.943653 6.326754 3.848604 2.266377 3.101347 2.559976 7.018058 7.114463 7.360347 4.246739 3.342398 4.570246 0.000000 4.163748 3.775782 4.680897 2.756419 4.058592 3.900359 3.542457 2.184650 6.150572 4.690455 1.104211 4.960504 3.297899 3.375427 4.963943 4.209857 3.156240 2.505117 3.099871 6.668295 6.633598 6.579927 5.427482 4.559692 5.345050 1.790062 0.000000 4.906018 4.665135 5.898314 3.463370 5.569280 5.238741 4.173021 2.187724 7.348845 4.804252 1.106386 6.566059 4.917142 4.794323 6.255572 5.122255 3.830937 2.496305 2.505030 7.664350 7.953450 7.803676 5.586897 4.264164 5.459302 1.785247 1.795992 0.000000 1.2854418 0.7408229 0.5779237 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= 149 149 149 149 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 26387 LenC2= 5245 LenP2D= 17364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.41D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.829550261991 -801.897442702881 -0.067892440890 -802.129800813742 -0.232358110861 -802.135617133145 -0.005816319402 -802.142627258648 -0.007010125503 -802.142980054376 -0.000352795729 -802.143004795067 -0.000024740691 -802.143006337939 -0.000001542872 -802.143081970773 -0.000075632834 -802.143082256574 -0.000000285801 -802.143082229963 0.000000026610 -802.143082356957 -0.000000126994 -802.143082359367 -0.000000002410 -802.143082359529 -0.000000000162 -802.143082359565 -0.000000000035 -802.143082359557 0.000000000008 -802.143082360 16 8.000811920292e+02 -3.532394802601e+03 1.107012735656e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.16003896e-01 -3.60410992e-01 -3.26979276e-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 15 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021411515 -0.072787189 0.079445124 -0.011810371 0.079887991 0.004955045 -0.021000789 -0.019783756 -0.023274976 0.034191023 0.001586869 -0.040759189 0.001816510 0.006589135 -0.024561298 -0.022578782 0.022814882 -0.008978862 -0.007234641 -0.011416811 -0.007867587 -0.005641584 0.026477122 0.001263589 -0.000158501 -0.016197979 0.002685865 0.014458322 -0.022604476 -0.000209272 0.012718057 0.003848891 -0.002000829 -0.003275554 -0.006081779 0.001797483 0.002381657 0.003104743 -0.003907920 0.000385389 0.006124634 -0.000409807 -0.007512627 -0.001784356 0.004535053 -0.008898483 0.001415106 0.000720281 0.004385958 0.006015721 -0.001961041 -0.007101426 0.002203170 0.001823872 0.004234704 -0.006971383 0.007644949 0.002798298 -0.001780363 0.003527792 -0.002318608 -0.001287152 -0.005011152 -0.007129055 0.002696539 0.008023756 0.003109352 -0.007596687 -0.001890261 0.004245079 0.003579938 0.003911821 -0.005579559 0.002337976 0.004503000 0.003861788 -0.005398038 -0.003235477 -0.004271934 0.000435857 -0.004034121 0.004514265 0.004571398 0.003264164 0.079887991 0.018175268 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -802.190615310942 -802.190638527310 -0.000023216368 -802.190636579779 0.000001947530 -802.190639210515 -0.000002630736 -802.190639255852 -0.000000045336 -802.190639263279 -0.000000007428 -802.190639264329 -0.000000001050 -802.190639264477 -0.000000000148 -802.190639264487 -0.000000000010 -802.190639264 9 7.987415429635e+02 -3.487713224571e+03 1.085706889839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 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 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 -76.397066 -18.749245 -14.000114 -13.977907 -9.938897 -9.927287 -9.922836 -9.913074 -9.911350 -9.877688 -9.875956 -6.369256 -4.587975 -4.585520 -4.580112 -0.904880 -0.821388 -0.804176 -0.676479 -0.670190 -0.646538 -0.613794 -0.564171 -0.542177 -0.525093 -0.482034 -0.432970 -0.430111 -0.417905 -0.413134 -0.386298 -0.375592 -0.365093 -0.362039 -0.360090 -0.351109 -0.339357 -0.323775 -0.320408 -0.310582 -0.308073 -0.291280 -0.288403 -0.262375 -0.258116 -0.206651 -0.186592 -0.153039 -0.028106 0.015124 0.054362 0.071865 0.092555 0.093814 0.104745 0.108673 0.116329 0.126513 0.133960 0.136766 0.144082 0.148902 0.165702 0.167367 0.170982 0.177359 0.181377 0.185374 0.188094 0.193826 0.200823 0.208222 0.218711 0.224080 0.227135 0.236714 0.245684 0.259105 0.268269 0.286076 0.293850 0.303367 0.315654 0.322801 0.333347 0.340882 0.357310 0.360561 0.363785 0.384018 0.393486 0.407510 0.415758 0.424808 0.447299 0.461627 0.486984 0.507053 0.515786 0.542285 0.616030 0.641548 0.664670 0.699500 0.743367 0.769603 0.781456 0.809959 0.864073 0.877739 0.900189 0.911191 0.941641 0.958353 0.974819 0.986429 1.003954 1.022911 1.036133 1.070925 1.071993 1.089572 1.094088 1.103207 1.110746 1.130684 1.146120 1.162056 1.169116 1.172094 1.180234 1.281620 1.298593 1.369073 1.398335 1.471525 1.673137 4.685339 4.727469 4.795475 6.396190 22.483705 22.508853 22.535272 22.562734 22.611653 22.641588 22.657152 31.485658 31.526699 41.525433 166.776355 106.131386 29.118922 22.049061 22.049549 15.960221 15.958401 15.958894 15.959741 15.959874 15.957446 15.957388 15.604756 14.669014 14.670627 14.679035 2.317783 2.026596 1.769887 1.407743 1.579418 1.525595 1.582940 1.362449 1.676492 1.626977 1.559270 1.165949 1.157013 1.212265 1.084186 1.122093 1.198150 1.246345 1.182903 1.211259 1.228183 1.453070 1.133618 1.241133 1.165006 1.302892 1.225836 1.442450 1.824399 1.884471 2.117361 1.869848 1.782877 1.982538 1.821900 2.152503 1.915107 1.220806 1.048124 1.190427 1.201620 1.380829 1.182565 1.238485 1.415142 1.348559 1.165858 1.073762 0.906147 1.208867 1.093642 1.272410 0.990612 1.469791 1.302909 1.402793 1.363488 1.351756 1.303821 1.319669 1.473091 1.194944 1.389626 1.282390 1.309648 1.547804 1.589286 1.342591 1.361602 2.106118 1.788044 1.954602 1.837607 2.350621 2.263429 2.314663 2.345104 2.125011 1.814361 2.523000 2.246639 2.276940 2.013729 1.753441 2.246809 2.213064 2.459127 2.367310 2.485462 2.421114 2.679652 2.499696 2.500573 2.890650 2.973613 2.944486 2.998703 3.015253 3.089119 2.806258 2.818703 2.878880 2.919140 2.634933 2.625761 2.651632 2.647021 2.573296 2.598106 2.627215 2.738018 2.805429 2.647630 2.617454 2.730032 2.711582 3.082479 2.960267 3.783415 2.782405 3.652757 5.117792 11.492380 11.459033 11.472871 25.488152 57.408350 57.408545 57.389830 57.408131 57.383832 57.377175 57.384245 80.071952 80.074438 105.847218 431.518862 7.987415429635D+02 PT1999S 2017-07-12T10:07:22.000+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 P O N N C C C C C C C H H H H H H H H H H H H H H H H H 1.037950 -0.520060 -0.455144 -0.468426 -0.424471 -0.327204 -0.399066 -0.323159 -0.630446 -0.707339 -0.712801 0.231825 0.266576 0.233733 0.208754 0.257016 0.240938 0.240888 0.208982 0.243057 0.231140 0.212448 0.215918 0.226987 0.236799 0.218187 0.238593 0.218326 0.00000 -9.92729 -9.92284 -9.91307 -9.91135 -9.87769 -9.87596 -6.36926 -4.58798 -4.58552 -4.58011 -0.90488 -0.82139 -0.80418 -0.67648 -0.67019 -0.64654 -0.61379 -0.56417 -0.54218 -0.52509 -0.48203 -0.43297 -0.43011 -0.41791 -0.41313 -0.38630 -0.37559 -0.36509 -0.36204 -0.36009 -0.35111 -0.33936 -0.32377 -0.32041 -0.31058 -0.30807 -0.29128 -0.28840 -0.26237 -0.25812 -0.20665 -0.18659 -0.15304 -0.02811 0.01512 0.05436 0.07186 0.09255 0.09381 0.10475 0.10867 0.11633 0.12651 0.13396 0.13677 0.14408 0.14890 0.16570 0.16737 0.17098 0.17736 0.18138 0.18537 0.18809 0.19383 0.20082 0.20822 0.21871 0.22408 0.22713 0.23671 0.24568 0.25911 0.26827 0.28608 0.29385 0.30337 0.31565 0.32280 0.33335 0.34088 0.35731 0.36056 0.36379 0.38402 0.39349 0.40751 0.41576 0.42481 0.44730 0.46163 0.48698 0.50705 0.51579 0.54228 0.61603 0.64155 0.66467 0.69950 0.74337 0.76960 0.78146 0.80996 0.86407 0.87774 0.90019 0.91119 0.94164 0.95835 0.97482 0.98643 1.00395 1.02291 1.03613 1.07092 1.07199 1.08957 1.09409 1.10321 1.11075 1.13068 1.14612 1.16206 1.16912 1.17209 1.18023 1.28162 1.29859 1.36907 1.39833 1.47153 1.67314 4.68534 4.72747 4.79548 6.39619 22.48370 22.50885 22.53527 22.56273 22.61165 22.64159 22.65715 31.48566 31.52670 41.52543 166.77636 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 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 -76.39707 -18.74925 -14.00011 -13.97791 -9.93890 -9.92729 -9.92284 -9.91307 -9.91135 -9.87769 -9.87596 -6.36926 -4.58798 -4.58552 -4.58011 -0.90488 -0.82139 -0.80418 -0.67648 -0.67019 -0.64654 -0.61379 -0.56417 -0.54218 -0.52509 -0.48203 -0.43297 -0.43011 -0.41791 -0.41313 -0.38630 -0.37559 -0.36509 -0.36204 -0.36009 -0.35111 -0.33936 -0.32377 -0.32041 -0.31058 -0.30807 -0.29128 -0.28840 -0.26237 -0.25812 -0.20665 -0.18659 -0.15304 -0.02811 0.01512 0.05436 0.07186 0.09255 0.09381 0.10475 0.10867 0.11633 0.12651 0.13396 0.13677 0.14408 0.14890 0.16570 0.16737 0.17098 0.17736 0.18138 0.18537 0.18809 0.19383 0.20082 0.20822 0.21871 0.22408 0.22713 0.23671 0.24568 0.25911 0.26827 0.28608 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 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0.90096 0.88524 0.21728 0.20240 0.16014 0.51293 0.26118 0.51275 0.21915 0.51426 0.27124 0.51583 0.28087 0.51171 0.24308 0.51556 0.27173 0.51248 0.25322 0.51531 0.29249 0.51141 0.25796 0.51223 0.25378 0.51185 0.27344 0.50920 0.27841 0.51163 0.27115 0.51018 0.27360 0.51255 0.27649 0.50951 0.26802 0.50937 0.28016 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 P O N N C C C C C C C H H H H H H H H H H H H H H H H H 0.939610 -0.501797 -0.468844 -0.491221 -0.392495 -0.272910 -0.347768 -0.285354 -0.607357 -0.668500 -0.668621 0.225895 0.268099 0.214496 0.203300 0.245209 0.212708 0.234299 0.192201 0.230626 0.233991 0.214704 0.212386 0.217224 0.216229 0.210951 0.222474 0.210467 0.00000 -3.13757879e-01 -4.27832128e-01 -6.78509771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7975 -1.0874 -1.7246 2.1892 -68.2008 -76.5701 -79.1754 1.4656 2.5497 -3.4736 6.4480 -1.9213 -4.5266 1.4656 2.5497 -3.4736 -20.8526 19.1842 -51.3740 -2.9866 6.4261 -17.2797 0.7170 4.0262 -20.1856 8.3357 -1677.2417 -909.9224 -402.5772 6.4901 34.3866 5.9387 18.7224 37.5909 28.5785 -425.9875 -352.1123 -224.3876 14.2351 12.9555 5.3260 0 -802.1906393 6.12E-9 2.282E-5 4.7938964,-1.4284508,-3.3654456,1.0896733,1.8956522,-2.5825453 C01 [X(C7H17N2O1P1)] -0.3137579 -0.4278321 -0.6785098 @ 0.000066719 0.000062236 0.000037467 -0.000037518 -0.000033349 -0.000016956 -0.000061440 -0.000039814 -0.000085335 -0.000001442 -0.000007006 0.000007712 0.000001639 -0.000041973 0.000039337 0.000022071 0.000007802 0.000020466 -0.000006585 0.000026282 0.000022734 -0.000014260 0.000008839 -0.000013827 0.000053833 0.000034895 0.000021954 0.000009302 0.000014037 0.000007601 0.000001415 -0.000011874 -0.000017440 -0.000003326 -0.000017184 -0.000001737 -0.000007691 -0.000007696 -0.000002250 -0.000010745 -0.000008532 -0.000023061 -0.000003055 0.000003988 -0.000003387 0.000003219 -0.000009155 0.000006675 -0.000003862 -0.000007592 -0.000008278 0.000004102 0.000015659 -0.000013349 0.000002526 0.000010489 -0.000013106 0.000000931 -0.000004311 0.000026182 -0.000006046 -0.000018908 0.000023760 -0.000009304 -0.000007142 0.000020233 0.000007139 0.000003185 0.000012196 0.000008961 0.000008630 0.000000153 0.000009428 0.000013948 0.000012930 0.000001218 0.000000637 -0.000013588 -0.000013842 -0.000006712 -0.000022101 -0.000013389 0.000010620 -0.000024984 159.06146099999995 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)/rA:28PONNCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2s5;s4;s4;s3;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000138913 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C7H17N2OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.06146099999995 0 1 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)/rA:28PONNCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2s5;s4;s4;s3;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9119.inp" -scrdir="/scratch/" chk=000138913-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 000138913 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 31 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000498 0.000090 0.088089 0.032607 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.895124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 801.0741335444 152 344 152 48 48 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 28 28 28 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 0 159.06146099999995 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)/rA:28PONNCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2s5;s4;s4;s3;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.822035 0.000000 1.787358 2.612556 0.000000 1.823712 2.701681 2.689825 0.000000 2.648983 2.493503 1.492623 3.027724 0.000000 2.718149 1.491088 2.465560 3.329494 1.565162 0.000000 2.816730 4.074291 3.171366 1.483089 3.721141 4.488524 0.000000 2.813911 3.088621 4.027810 1.484176 4.119490 3.953442 2.534294 0.000000 2.816444 3.607818 1.479382 4.074823 2.536730 3.388389 4.388538 5.407157 0.000000 3.552868 5.061548 4.250015 2.572600 5.094872 5.758983 1.551859 3.192856 5.224441 0.000000 4.098113 4.044501 4.920769 2.512428 4.617973 4.506693 3.174856 1.543663 6.387768 4.022380 0.000000 3.617550 3.411353 2.135725 4.089577 1.104085 2.224801 4.610940 5.210632 2.601158 5.982373 5.611939 0.000000 3.009859 2.977539 2.120177 2.683532 1.101738 2.199167 3.198620 3.710904 3.372162 4.706249 3.910021 1.798589 0.000000 3.511930 2.109957 3.380216 3.652940 2.218302 1.103859 4.841013 3.973484 4.421000 6.191119 4.169390 2.785550 2.404785 0.000000 3.370984 2.101424 2.972120 4.326464 2.223897 1.107011 5.459858 4.959207 3.438209 6.664913 5.578991 2.448835 3.090973 1.807629 0.000000 2.850473 4.209525 2.596075 2.093180 3.289928 4.373557 1.106056 3.436624 3.637625 2.189173 4.066085 4.003363 2.876073 4.868228 5.241435 0.000000 3.730304 4.687322 3.917997 2.107883 4.124981 4.917162 1.107740 2.768801 5.204282 2.183480 2.826313 4.953139 3.338282 5.050095 5.959819 1.774114 0.000000 2.747600 2.472876 4.123909 2.099145 4.114921 3.537366 3.437550 1.105552 5.425286 4.100713 2.163912 5.200826 3.925881 3.528789 4.431591 4.190960 3.784166 0.000000 3.343657 3.915765 4.740621 2.165574 5.071931 4.948713 2.798229 1.114359 6.021207 2.872228 2.181926 6.165475 4.698125 5.047543 5.903596 3.820292 3.091671 1.788074 0.000000 2.885343 4.038797 2.120775 4.276546 3.459826 4.177450 4.471231 5.582385 1.104023 4.984251 6.735469 3.677370 4.201889 5.237508 4.249641 3.769045 5.422152 5.630482 6.009917 0.000000 3.727916 4.524314 2.125930 4.686543 2.899924 4.058031 4.733352 6.102019 1.105527 5.613696 6.930227 2.629206 3.581065 4.990016 4.114193 3.802316 5.426145 6.245155 6.737955 1.784040 0.000000 3.288009 3.584877 2.177376 4.737528 2.800266 3.244319 5.290505 5.929979 1.112494 6.167769 6.910449 2.683863 3.827012 4.305393 2.935516 4.632598 6.085969 5.751182 6.605794 1.791420 1.797516 0.000000 4.486751 6.037113 4.889836 3.506599 5.739310 6.594777 2.195525 4.184731 5.743605 1.106467 4.793826 6.516185 5.279700 7.023047 7.495986 2.520963 2.512518 5.149436 3.872076 5.480850 5.949478 6.769053 0.000000 4.047495 5.350086 5.032299 2.880305 5.745605 6.192455 2.213123 2.950120 6.105597 1.105112 3.690432 6.714343 5.298951 6.501191 7.141767 3.118343 2.555843 3.882264 2.305026 5.876206 6.585505 6.973931 1.785818 0.000000 3.242426 4.929492 4.074290 2.863471 5.168898 5.762424 2.204500 3.584783 4.823937 1.105837 4.711279 6.037180 5.012903 6.355587 6.545340 2.551947 3.109098 4.279353 3.219911 4.379139 5.311576 5.734634 1.791013 1.788443 0.000000 4.607590 4.867637 5.249383 2.825436 5.032018 5.225219 2.935366 2.209021 6.702655 3.684977 1.105376 5.966543 4.182720 4.943653 6.326754 3.848604 2.266377 3.101347 2.559976 7.018057 7.114463 7.360347 4.246739 3.342399 4.570246 0.000000 4.163748 3.775782 4.680896 2.756419 4.058591 3.900358 3.542457 2.184650 6.150571 4.690455 1.104212 4.960504 3.297898 3.375427 4.963943 4.209857 3.156239 2.505118 3.099871 6.668294 6.633598 6.579927 5.427482 4.559693 5.345050 1.790062 0.000000 4.906018 4.665136 5.898315 3.463370 5.569280 5.238741 4.173021 2.187724 7.348846 4.804252 1.106386 6.566059 4.917142 4.794324 6.255573 5.122255 3.830937 2.496306 2.505030 7.664350 7.953450 7.803677 5.586897 4.264164 5.459302 1.785247 1.795993 0.000000 C7H17N2OP 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 0 159.06146099999995 AuxInfo=1/0/N:10,11,9,7,8,5,6,3,4,2,1/E:(1,2)(4,5)/rA:28PONNCCCCCCCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s2s5;s4;s4;s3;s7;s8;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2854418 0.7408229 0.5779236 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= 5460 NPrTT= 26387 LenC2= 5245 LenP2D= 17364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 4.41D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.870666285601 -801.881868238224 -0.011201952623 -802.150136874200 -0.268268635976 -802.167762996611 -0.017626122412 -802.187284755348 -0.019521758737 -802.190552386500 -0.003267631152 -802.190627905845 -0.000075519346 -802.190642786086 -0.000014880240 -802.190645495787 -0.000002709701 -802.190585755752 0.000059740035 -802.190586105468 -0.000000349716 -802.190586071235 0.000000034232 -802.190586159254 -0.000000088019 -802.190586164886 -0.000000005632 -802.190586165221 -0.000000000335 -802.190586165283 -0.000000000063 -802.190586165305 -0.000000000022 -802.190586165305 0.000000000001 -802.190586165 18 7.987417547800e+02 -3.487713342260e+03 1.085706867771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.74D-15 1.15D-09 XBig12= 1.52D+02 6.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.74D-15 1.15D-09 XBig12= 3.34D+01 1.25D+00. 84 vectors produced by pass 2 Test12= 5.74D-15 1.15D-09 XBig12= 6.65D-02 4.92D-02. 84 vectors produced by pass 3 Test12= 5.74D-15 1.15D-09 XBig12= 1.13D-05 3.47D-04. 40 vectors produced by pass 4 Test12= 5.74D-15 1.15D-09 XBig12= 4.18D-10 2.06D-06. 4 vectors produced by pass 5 Test12= 5.74D-15 1.15D-09 XBig12= 1.78D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 380 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.107 -0.393 114.577 -2.107 -0.858 95.534 208.048 -0.953 189.539 -3.364 7.717 173.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1059.800S 2017-07-12T10:12:13.000+02:00 -76.39707 -18.74925 -14.00011 -13.97788 -9.93890 -9.92728 -9.92283 -9.91307 -9.91135 -9.87768 -9.87597 -6.36926 -4.58798 -4.58552 -4.58011 -0.90488 -0.82139 -0.80417 -0.67648 -0.67019 -0.64654 -0.61379 -0.56417 -0.54218 -0.52510 -0.48203 -0.43297 -0.43011 -0.41790 -0.41313 -0.38630 -0.37559 -0.36509 -0.36204 -0.36009 -0.35110 -0.33936 -0.32377 -0.32041 -0.31058 -0.30807 -0.29128 -0.28841 -0.26238 -0.25812 -0.20666 -0.18659 -0.15302 -0.02811 0.01511 0.05437 0.07186 0.09255 0.09383 0.10475 0.10868 0.11634 0.12652 0.13397 0.13677 0.14409 0.14890 0.16571 0.16738 0.17098 0.17737 0.18138 0.18537 0.18810 0.19383 0.20083 0.20822 0.21872 0.22409 0.22715 0.23672 0.24569 0.25912 0.26828 0.28609 0.29386 0.30338 0.31564 0.32280 0.33335 0.34089 0.35732 0.36057 0.36379 0.38403 0.39349 0.40751 0.41579 0.42484 0.44730 0.46164 0.48698 0.50708 0.51581 0.54225 0.61603 0.64158 0.66468 0.69951 0.74338 0.76960 0.78149 0.80997 0.86408 0.87774 0.90020 0.91120 0.94165 0.95835 0.97482 0.98641 1.00397 1.02290 1.03613 1.07092 1.07199 1.08957 1.09409 1.10320 1.11075 1.13068 1.14613 1.16205 1.16912 1.17210 1.18023 1.28162 1.29860 1.36908 1.39835 1.47154 1.67313 4.68537 4.72747 4.79547 6.39618 22.48371 22.50885 22.53527 22.56273 22.61166 22.64159 22.65715 31.48567 31.52672 41.52542 166.77635 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 P O N N C C C C C C C H H H H H H H H H H H H H H H H H 0.939584 -0.501786 -0.468883 -0.491441 -0.392045 -0.273059 -0.347760 -0.285043 -0.607384 -0.668340 -0.668773 0.225844 0.267970 0.214480 0.203320 0.245189 0.212705 0.234226 0.192169 0.230637 0.233986 0.214713 0.212346 0.217180 0.216191 0.210981 0.222505 0.210488 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O N N C C C C C C C 0.939584 -0.501786 -0.468883 -0.491441 0.101769 0.144741 0.110134 0.141353 0.071952 -0.022622 -0.024800 0.00000 -2.85937584e-01 3.72316204e-01 7.22127036e-01 1.36107107e+02 -3.92728747e-01 1.14577147e+02 -2.10700821e+00 -8.57587434e-01 9.55344836e+01 -26.8756 -14.2842 -3.3322 0.0018 0.0022 0.0023 17.9068 25.4569 48.3987 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0207 23.2424 47.6906 79.7224 80.8297 119.8852 149.5772 162.0568 203.3625 218.8142 258.5668 283.9181 296.0179 327.8859 363.3480 418.1801 451.6018 489.4836 538.5394 584.0013 588.8122 633.1279 767.5998 786.0361 796.2703 856.9896 870.5632 910.7127 941.6540 962.8961 1008.1016 1038.4414 1058.9772 1072.5348 1101.0480 1104.8729 1126.3941 1159.1148 1173.6629 1184.5465 1185.4803 1259.5071 1286.8700 1310.0680 1314.8867 1324.0169 1336.0343 1370.2081 1377.6999 1377.8060 1428.9757 1438.8743 1459.0635 1460.7902 1464.3361 1470.6493 1471.5140 1476.3364 1478.7649 1487.2261 1488.9061 2911.2372 2926.3637 2975.0431 2977.5311 2982.6291 2990.1996 3025.0754 3025.9120 3034.0644 3036.4338 3063.0832 3070.7237 3073.0223 3078.7992 3079.7730 3087.9122 3095.9820 3.5210 2.4182 2.5714 2.6600 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