Gaussian 09 GINC-KIMIK2021 CBGUSER 000218248 EM64L-G09RevD.01 29-Nov-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 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,14,7,8,10,11,6,12,4,9,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1;s7s9;s8s9;s2s3;s2;s1;s14;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17896.inp" -scrdir="/scratch/" chk=000218248.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 000218248 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 9 14 6 12 13 5 12 5 7 8 6 16 10 17 11 18 10 11 19 20 21 22 23 24 15 25 26 27 28 29 1.3739 1.4641 1.3997 1.4035 1.4644 1.4023 1.3536 1.4589 1.4109 1.4056 1.4064 1.07 1.3887 1.0895 1.3968 1.0943 1.411 1.4009 1.0868 1.0838 1.0777 1.1061 1.1039 1.1062 1.5161 1.1034 1.1034 1.0954 1.0991 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 12 5 5 5 7 3 3 4 2 2 5 4 4 10 4 4 11 1 1 10 7 7 9 8 8 9 2 2 3 2 2 2 22 22 23 1 1 1 15 15 25 14 14 14 27 27 28 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 12 13 13 12 7 8 8 4 6 6 5 16 16 10 17 17 11 18 18 10 11 11 9 19 19 9 20 20 3 21 21 22 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 118.1706 107.5762 125.2693 127.1545 106.8064 120.4583 120.2596 119.2819 122.2114 109.4284 128.3599 106.068 123.6291 130.3017 120.7508 119.9014 119.3474 120.9778 119.3917 119.6303 112.8372 125.5387 121.6241 118.8057 121.7964 119.3977 118.5586 119.6255 121.8158 110.1209 124.1772 125.7019 110.8913 111.0688 110.8901 107.8743 108.0971 107.8871 103.1252 108.3985 108.3883 112.8548 112.8612 110.7606 111.4355 111.2096 111.1892 108.1885 108.1765 106.4403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 9 12 12 13 13 6 6 13 13 6 6 6 12 12 12 12 12 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 4 4 17 17 4 4 18 18 1 1 11 11 1 1 10 10 1 1 1 25 25 25 26 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 9 9 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 13 13 5 5 12 12 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 10 11 15 25 26 5 16 5 16 3 21 3 21 22 23 24 22 23 24 4 6 2 21 3 6 3 6 10 17 10 17 11 18 11 18 2 16 2 16 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 27 28 29 27 28 29 27 28 29 179.607 -0.3955 -179.8112 -59.9528 60.3277 -0.0615 179.5899 179.8986 -0.45 0.0045 179.9596 -179.9546 0.0005 59.2636 179.2045 -60.8394 -120.7841 -0.8432 119.1129 -179.9251 -0.0945 0.0549 -179.8994 -168.388 11.8156 11.5098 -168.2866 -179.7412 0.5111 0.3599 -179.3877 179.7596 -0.3785 -0.3413 179.5206 0.0965 -179.5229 179.9137 0.2943 -0.15 179.9858 179.599 -0.2651 0.113 -179.9744 -179.7486 0.164 179.9131 -0.2194 -0.0845 179.783 -179.8942 0.1952 0.1031 -179.8075 179.8589 -59.3396 59.0869 63.1164 -176.0821 -57.6556 -63.4077 57.3938 175.8202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6128 LenP2D= 20358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.89D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00552 0.00840 0.00848 0.01308 0.01678 0.01711 0.01774 0.01877 0.01925 0.01972 0.02012 0.02028 0.02055 0.02068 0.02085 0.02095 0.02107 0.02141 0.04912 0.05452 0.05600 0.05763 0.05891 0.07293 0.07532 0.10903 0.13484 0.14345 0.15999 0.16000 0.16000 0.16000 0.16000 0.16008 0.16012 0.16035 0.16065 0.16138 0.16581 0.21966 0.22147 0.22675 0.23155 0.24066 0.24265 0.24417 0.25015 0.25041 0.26615 0.30510 0.31176 0.33012 0.33041 0.33143 0.33266 0.33311 0.33700 0.33774 0.34066 0.34324 0.34856 0.34944 0.35407 0.35866 0.36319 0.37061 0.37293 0.38205 0.39654 0.40324 0.41589 0.41911 0.43018 0.44650 0.45057 0.45421 0.46033 0.50184 0.51566 0.53380 RFO step: Lambda=-9.55920559D-08. 1 2 0.00068049 0.00000031 0.00000022 0.00000016 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 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 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 2.65594 2.78739 2.64721 2.63340 2.77166 2.67379 2.53869 2.78027 2.69120 2.68011 2.65498 2.05333 2.65394 2.07177 2.66566 2.06857 2.68033 2.67960 2.06813 2.06748 2.05595 2.08679 2.08250 2.08689 2.88479 2.09713 2.09719 2.08868 2.08515 2.08514 2.05382 1.86310 2.20612 2.21396 1.84620 2.13050 2.09166 2.06103 2.11952 1.90596 2.25770 1.85777 2.12100 2.30441 2.11406 2.09565 2.07348 2.11966 2.05977 2.10375 2.01493 2.17746 2.09080 2.09442 2.11900 2.06977 2.08641 2.08178 2.11499 1.95174 2.13736 2.19409 1.93569 1.90438 1.93595 1.89275 1.90097 1.89311 1.86439 1.91054 1.91070 1.94230 1.94231 1.89331 1.92293 1.93072 1.93063 1.89430 1.89431 1.88996 3.13996 -0.00154 -3.14015 -1.03522 1.03800 -0.00028 3.14031 3.13889 -0.00371 0.00023 3.14130 -3.13893 0.00215 1.05133 3.13521 -1.06350 -2.09317 -0.00929 2.07519 3.14142 -0.00010 -0.00008 -3.14113 -3.13878 0.00273 0.00251 -3.13916 3.14151 0.00036 0.00021 -3.14094 -3.14135 0.00034 -0.00004 -3.14154 0.00024 -3.14019 -3.14128 0.00147 -0.00004 -3.14129 3.14112 -0.00014 -0.00029 3.14117 3.14120 -0.00052 3.14138 -0.00054 -0.00031 3.14096 -3.14123 0.00050 0.00047 -3.14099 3.14151 -1.04713 1.04701 1.05700 -3.13163 -1.03750 -1.05697 1.03759 3.13172 -0.00004 0.00009 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00005 -0.00005 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00014 0.00012 -0.00008 0.00000 -0.00004 -0.00017 0.00005 0.00004 0.00006 -0.00006 0.00007 0.00002 -0.00004 0.00001 0.00005 0.00001 0.00009 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00007 0.00002 -0.00008 0.00005 0.00003 -0.00004 0.00003 0.00001 0.00008 0.00001 -0.00009 -0.00002 0.00015 -0.00013 0.00002 -0.00005 0.00003 -0.00002 0.00008 -0.00006 0.00001 0.00003 -0.00004 0.00000 0.00006 -0.00006 0.00004 -0.00001 -0.00003 -0.00004 0.00005 -0.00001 0.00001 0.00005 0.00001 -0.00002 -0.00003 -0.00003 -0.00008 -0.00006 -0.00006 0.00006 0.00007 0.00007 0.00008 -0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00012 0.00014 -0.00006 -0.00007 -0.00006 0.00021 0.00021 0.00019 0.00019 -0.00004 -0.00005 -0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00018 0.00027 -0.00014 -0.00013 0.00023 0.00012 0.00020 0.00009 -0.00003 -0.00006 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00030 -0.00030 -0.00020 -0.00020 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00003 -0.00001 0.00004 -0.00006 0.00008 0.00013 0.00003 -0.00009 -0.00004 -0.00014 -0.00006 0.00023 0.00004 -0.00004 0.00005 -0.00006 -0.00003 -0.00004 0.00001 0.00000 0.00005 0.00000 -0.00008 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00005 0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00003 -0.00004 -0.00004 -0.00020 0.00009 0.00003 -0.00012 0.00003 0.00007 0.00000 -0.00007 0.00006 0.00005 -0.00011 -0.00012 0.00005 0.00007 -0.00001 0.00000 0.00002 0.00004 0.00005 -0.00010 0.00000 0.00017 -0.00017 0.00015 -0.00003 -0.00012 0.00006 -0.00011 0.00004 -0.00006 -0.00004 0.00009 -0.00002 -0.00010 -0.00009 0.00008 0.00010 0.00004 -0.00003 -0.00004 -0.00013 0.00008 0.00012 -0.00001 -0.00025 0.00003 0.00001 0.00003 0.00002 0.00017 0.00040 0.00038 -0.00082 -0.00077 -0.00088 0.00059 0.00072 0.00052 0.00066 -0.00105 -0.00011 -0.00098 -0.00004 0.00028 0.00030 0.00023 0.00020 0.00022 0.00015 -0.00043 -0.00064 0.00104 0.00006 -0.00091 -0.00065 -0.00083 -0.00057 0.00006 0.00000 -0.00001 -0.00008 -0.00004 -0.00003 0.00003 0.00005 0.00002 -0.00013 -0.00021 -0.00037 -0.00003 -0.00004 0.00004 0.00003 -0.00001 0.00005 -0.00002 0.00003 0.00004 0.00004 0.00005 0.00006 -0.00002 -0.00008 -0.00003 -0.00009 -0.00006 -0.00017 0.00007 -0.00004 -0.00015 0.00009 -0.00017 -0.00028 -0.00004 -0.00020 0.00035 -0.00005 -0.00004 0.00001 -0.00023 0.00002 0.00001 0.00007 -0.00006 0.00012 0.00001 -0.00012 0.00001 0.00004 0.00000 0.00010 0.00004 0.00006 0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00008 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00013 0.00012 -0.00005 -0.00007 0.00006 0.00003 0.00003 -0.00006 0.00014 0.00006 -0.00020 -0.00014 0.00019 -0.00006 0.00000 -0.00005 0.00005 0.00002 0.00013 -0.00015 0.00001 0.00020 -0.00021 0.00014 0.00003 -0.00017 0.00010 -0.00012 0.00002 -0.00010 0.00001 0.00009 -0.00001 -0.00005 -0.00008 0.00006 0.00007 0.00001 -0.00011 -0.00010 -0.00019 0.00014 0.00019 0.00006 -0.00017 0.00001 -0.00001 0.00004 0.00003 0.00011 0.00052 0.00052 -0.00089 -0.00085 -0.00095 0.00080 0.00093 0.00071 0.00084 -0.00109 -0.00016 -0.00101 -0.00008 0.00029 0.00032 0.00026 0.00018 0.00022 0.00016 -0.00025 -0.00037 0.00090 -0.00006 -0.00068 -0.00053 -0.00064 -0.00049 0.00004 -0.00006 -0.00001 -0.00010 -0.00002 0.00000 0.00002 0.00004 -0.00028 -0.00043 -0.00041 -0.00056 -0.00004 -0.00004 0.00005 0.00005 0.00000 0.00008 -0.00002 0.00006 0.00007 0.00007 0.00007 0.00007 -0.00005 -0.00012 -0.00005 -0.00012 -0.00007 -0.00013 0.00001 0.00004 -0.00002 0.00012 -0.00026 -0.00032 -0.00018 2.65573 2.78774 2.64716 2.63336 2.77167 2.67356 2.53871 2.78028 2.69127 2.68004 2.65510 2.05335 2.65381 2.07178 2.66570 2.06857 2.68044 2.67964 2.06818 2.06752 2.05596 2.08678 2.08250 2.08688 2.88472 2.09712 2.09717 2.08869 2.08514 2.08513 2.05369 1.86322 2.20607 2.21390 1.84626 2.13053 2.09169 2.06097 2.11966 1.90603 2.25750 1.85764 2.12119 2.30436 2.11406 2.09560 2.07353 2.11968 2.05990 2.10360 2.01495 2.17765 2.09059 2.09456 2.11902 2.06960 2.08651 2.08167 2.11501 1.95164 2.13737 2.19418 1.93568 1.90433 1.93587 1.89281 1.90104 1.89313 1.86427 1.91044 1.91051 1.94244 1.94250 1.89337 1.92276 1.93073 1.93062 1.89434 1.89434 1.89007 3.14047 -0.00102 -3.14104 -1.03607 1.03706 0.00052 3.14124 3.13960 -0.00287 -0.00087 3.14114 -3.13993 0.00207 1.05162 3.13553 -1.06324 -2.09298 -0.00907 2.07534 3.14117 -0.00047 0.00083 -3.14119 -3.13946 0.00220 0.00188 -3.13965 3.14155 0.00030 0.00021 -3.14104 -3.14137 0.00034 -0.00002 -3.14150 -0.00004 -3.14062 3.14149 0.00091 -0.00008 -3.14133 3.14117 -0.00008 -0.00029 3.14124 3.14119 -0.00047 3.14145 -0.00047 -0.00024 3.14103 -3.14128 0.00038 0.00042 -3.14111 3.14144 -1.04725 1.04701 1.05704 -3.13165 -1.03738 -1.05723 1.03727 3.13154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000017 0.003296 0.000681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.571609e-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 1 1 2 2 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 15 9 14 6 12 13 5 12 5 7 8 6 16 10 17 11 18 10 11 19 20 21 22 23 24 15 25 26 27 28 29 1.4055 1.475 1.4008 1.3935 1.4667 1.4149 1.3434 1.4713 1.4241 1.4183 1.405 1.0866 1.4044 1.0963 1.4106 1.0946 1.4184 1.418 1.0944 1.0941 1.088 1.1043 1.102 1.1043 1.5266 1.1098 1.1098 1.1053 1.1034 1.1034 -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 = -0.0001|-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 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 9 6 6 12 5 5 5 7 3 3 4 2 2 5 4 4 10 4 4 11 1 1 10 7 7 9 8 8 9 2 2 3 2 2 2 22 22 23 1 1 1 15 15 25 14 14 14 27 27 28 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 12 13 13 12 7 8 8 4 6 6 5 16 16 10 17 17 11 18 18 10 11 11 9 19 19 9 20 20 3 21 21 22 23 24 23 24 24 15 25 26 25 26 26 27 28 29 28 29 29 117.6753 106.7479 126.4012 126.8508 105.7795 122.0687 119.8432 118.0881 121.4396 109.2037 129.3567 106.4425 121.5242 132.0332 121.1265 120.072 118.8015 121.4477 118.0162 120.5361 115.4471 124.759 119.7939 120.0013 121.4096 118.5892 119.5426 119.2775 121.1799 111.8263 122.4616 125.712 110.9071 109.113 110.9215 108.4468 108.9176 108.4674 106.8215 109.4657 109.4751 111.2858 111.2862 108.4786 110.1755 110.6222 110.6171 108.5355 108.5358 108.2868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 9 12 12 13 13 6 6 13 13 6 6 6 12 12 12 12 12 5 5 7 7 8 8 5 5 8 8 5 5 7 7 3 3 4 4 4 4 17 17 4 4 18 18 1 1 11 11 1 1 10 10 1 1 1 25 25 25 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 9 9 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 13 13 5 5 12 12 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 10 11 15 25 26 5 16 5 16 3 21 3 21 22 23 24 22 23 24 4 6 2 21 3 6 3 6 10 17 10 17 11 18 11 18 2 16 2 16 9 19 9 19 9 20 9 20 7 19 7 19 8 20 8 20 27 28 29 27 28 29 27 28 179.9062 -0.0882 -179.9173 -59.3137 59.4733 -0.0159 179.9263 179.8451 -0.2128 0.0129 179.9831 -179.8472 0.123 60.2368 179.6343 -60.9341 -119.9296 -0.5322 118.8995 179.9903 -0.006 -0.0044 -179.9734 -179.839 0.1564 0.1439 -179.8607 179.9954 0.0206 0.0121 -179.9627 -179.9862 0.0192 -0.0026 -179.9972 0.0137 -179.9199 180.0179 0.0843 -0.0021 -179.9829 179.973 -0.0077 -0.0168 179.9755 179.9776 -0.03 179.9877 -0.031 -0.0176 179.9637 -179.979 0.0288 0.0269 -179.9653 179.9951 -59.9959 59.9891 60.5616 -179.4295 -59.4445 -60.5597 59.4493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,7,8,10,11,6,12,4,9,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1;s7s9;s8s9;s2s3;s2;s1;s14;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.794532 0.000000 6.499099 2.260346 0.000000 4.158170 3.671584 2.505215 0.000000 5.616476 2.242008 1.402329 1.458927 0.000000 6.558540 1.399654 2.292700 2.579359 1.406385 0.000000 3.604952 4.392983 3.774866 1.410879 2.491158 3.058334 0.000000 3.703966 4.685354 2.924783 1.405583 2.484119 3.814951 2.430257 0.000000 1.373908 6.443005 5.133641 2.790114 4.249032 5.240870 2.409971 2.405099 0.000000 2.320231 5.770116 4.932442 2.433672 3.766970 4.443418 1.388725 2.808620 1.411037 0.000000 2.467280 6.006200 4.318778 2.438843 3.770752 5.007521 2.814821 1.396842 1.400865 2.454865 0.000000 7.727949 1.403529 1.353587 3.607442 2.212780 2.261715 4.690189 4.242075 6.354476 5.974598 5.634678 0.000000 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4.989306 0.000000 2.777811 6.830323 4.947212 3.415419 4.632963 5.940064 3.898546 2.149989 2.176649 3.443868 1.083782 6.293476 8.277273 2.604522 4.118348 6.413244 4.988025 2.473617 4.330413 0.000000 8.663335 2.197863 2.167044 4.602665 3.258815 3.296519 5.742831 5.073941 7.295203 7.001323 6.466876 1.077666 2.906486 9.347803 10.793451 4.281324 5.813473 4.566760 7.907390 7.021395 0.000000 9.303577 2.126829 4.285007 5.383468 4.096111 2.877494 5.799821 6.501827 8.011901 7.153531 7.747068 3.290606 1.106132 10.378810 11.610654 2.929967 5.262254 6.554049 7.698487 8.618917 3.672375 0.000000 9.921801 2.127313 4.015027 5.792709 4.348099 3.441957 6.489258 6.733130 8.569575 7.874107 8.086549 2.710457 1.103892 10.876558 12.206192 3.908071 6.110953 6.555594 8.550146 8.856075 2.611520 1.786522 0.000000 9.311092 2.126840 4.280187 5.389600 4.099151 2.887255 5.735218 6.571313 8.023017 7.105004 7.809891 3.281727 1.106166 10.425353 11.638689 2.952147 5.123862 6.668273 7.613046 8.713299 3.657147 1.790887 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85935 0.94374 0.89934 0.99699 1.14617 1.30522 0.17155 0.33261 0.46776 1.15925 0.83106 0.83862 0.65613 0.97696 0.98437 1.11328 0.05479 0.07570 0.40907 1.15980 0.83028 0.88615 0.76803 0.94905 1.08489 0.87466 0.00067 0.26692 0.30249 1.17428 0.81388 0.75438 0.41922 0.90727 0.92469 0.80474 -0.09468 -0.29660 0.20087 1.17433 0.81393 0.76107 0.40513 0.93128 0.84156 0.82713 -0.10297 0.02837 0.23868 1.17426 0.81419 0.74780 0.48707 0.80493 0.95348 0.86996 0.01667 0.18692 0.27265 1.17435 0.81399 0.75058 0.54080 0.93391 0.92816 0.76904 0.07893 0.11648 0.24789 1.17435 0.81395 0.74980 0.57408 0.92385 0.94794 0.75100 0.07574 0.16357 0.22473 1.17442 0.81400 0.77880 0.27745 0.77603 0.96476 0.81425 -0.04768 -0.08851 0.19222 1.17431 0.81406 0.74769 0.54361 0.92914 0.92468 0.79091 0.06791 0.16371 0.24726 1.17427 0.81408 0.74339 0.52625 0.93547 0.91626 0.81042 0.05276 0.11980 0.28842 1.17438 0.81429 0.77565 0.41896 0.91315 0.81960 0.84540 0.14962 0.10689 0.23689 1.17422 0.81448 0.73505 0.70524 0.80957 0.92675 0.96292 0.10808 0.17839 0.20887 1.17440 0.81419 0.75013 0.60441 0.81956 0.80702 0.96539 0.04143 0.08894 0.17976 1.17420 0.81431 0.72646 0.68280 0.87648 0.91564 0.93794 0.13689 0.19817 0.23494 0.52005 0.20931 0.52180 0.25912 0.51210 0.21628 0.51565 0.23248 0.52088 0.23075 0.51644 0.21612 0.50945 0.24724 0.50951 0.25397 0.50945 0.24709 0.51683 0.27314 0.51692 0.27362 0.51215 0.28065 0.51005 0.25639 0.50997 0.25615 -2.2639 1.4485 -0.4682 2.7281 -50.3410 -84.6380 -93.1083 -13.4198 0.4592 0.7322 25.6881 -8.6089 -17.0792 -13.4198 0.4592 0.7322 -119.5219 20.5616 16.5690 -5.7941 -5.8340 -3.4499 0.0361 3.7416 4.3981 2.6574 -4973.4969 -567.3217 -126.5223 -102.4778 -4.3227 28.7158 -3.0478 -15.3899 -10.4229 -1073.7926 -1086.4835 -126.1014 -7.1997 -3.7075 10.2116 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,7,8,10,11,6,12,4,9,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1;s7s9;s8s9;s2s3;s2;s1;s14;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.920758 0.000000 6.579027 2.266886 0.000000 4.252040 3.692340 2.517574 0.000000 5.723263 2.247317 1.414909 1.471255 0.000000 6.697556 1.400844 2.298611 2.600022 1.404956 0.000000 3.687788 4.458630 3.823733 1.424121 2.533297 3.120648 0.000000 3.764227 4.704385 2.915125 1.418251 2.500547 3.844295 2.437515 0.000000 1.405461 6.529104 5.187831 2.849799 4.320866 5.335200 2.444619 2.443967 0.000000 2.387508 5.848269 4.980948 2.463376 3.819634 4.523581 1.404402 2.818276 1.418372 0.000000 2.501685 6.045801 4.325536 2.467537 3.805146 5.059978 2.825205 1.410605 1.417983 2.453800 0.000000 7.804168 1.393534 1.343415 3.603196 2.200121 2.242621 4.727227 4.226211 6.400812 6.015411 5.634692 0.000000 9.251548 1.466699 3.680707 5.080198 3.676134 2.559713 5.670565 6.158588 7.878831 7.074965 7.480970 2.558265 0.000000 1.475023 8.849061 7.227238 5.166031 6.604377 7.734530 4.908343 4.312176 2.465105 3.739346 2.902422 8.529382 10.245875 0.000000 2.410260 10.243041 8.712835 6.551059 8.012229 9.066776 6.096276 5.803027 3.731581 4.787666 4.400664 9.998925 11.608190 1.526566 0.000000 6.793418 2.175943 3.367864 3.083246 2.280099 1.086578 3.105755 4.465255 5.514003 4.467979 5.512658 3.275656 2.850730 7.973421 9.201013 0.000000 4.545353 4.225515 4.179002 2.189699 2.770696 2.824681 1.096335 3.437446 3.430894 2.158211 3.921441 4.812631 5.233310 5.863509 6.944698 2.443390 0.000000 4.673158 4.640755 2.518670 2.160586 2.682513 4.086301 3.422860 1.094640 3.441535 3.912778 2.181078 3.856455 6.103442 4.981902 6.506007 4.902934 4.334816 0.000000 2.564547 6.587637 5.962086 3.461942 4.714834 5.209386 2.184508 3.912484 2.166820 1.094405 3.436201 6.911322 7.703456 4.036455 4.774469 4.945779 2.503085 5.007058 0.000000 2.794266 6.864339 4.942020 3.449094 4.667093 5.993040 3.919123 2.167080 2.194085 3.453569 1.094062 6.283334 8.322535 2.598545 4.114736 6.528331 5.015410 2.501836 4.348554 0.000000 8.744252 2.180158 2.166727 4.611745 3.259567 3.282485 5.792789 5.067025 7.350013 7.053403 6.473552 1.087960 2.868526 9.375350 10.869958 4.267448 5.900582 4.520752 7.973896 7.013203 0.000000 9.479716 2.127580 4.289475 5.427184 4.114393 2.903090 5.862840 6.577479 8.138972 7.247316 7.846855 3.275158 1.104282 10.535311 11.853740 2.939930 5.318108 6.609364 7.792239 8.729053 3.626521 0.000000 10.022309 2.103355 3.970281 5.784487 4.323098 3.431179 6.541931 6.709549 8.628114 7.938994 8.085307 2.664323 1.102011 10.923816 12.334208 3.892258 6.208510 6.484051 8.638104 8.840180 2.526937 1.789971 0.000000 9.482023 2.127801 4.285436 5.428434 4.114788 2.907584 5.866198 6.577197 8.140921 7.250661 7.847137 3.269861 1.104337 10.536236 11.855062 2.950172 5.322904 6.607596 7.796556 8.728427 3.618137 1.797148 1.790247 0.000000 2.120902 8.778077 7.047534 5.169619 6.548077 7.739673 5.094772 4.189091 2.748244 4.069670 2.841761 8.362539 10.195268 1.109754 2.189053 8.063484 6.092723 4.729523 4.502841 2.350460 9.155418 10.596660 10.817492 10.443120 0.000000 2.121043 8.780006 7.050093 5.171472 6.550039 7.741196 5.096824 4.190537 2.749540 4.071502 2.842952 8.364960 10.197591 1.109783 2.189081 8.064264 6.095063 4.730645 4.504755 2.351072 9.158146 10.445730 10.818841 10.599826 1.801076 0.000000 3.383772 11.018964 9.349782 7.337624 8.773191 9.903268 7.023792 6.440134 4.600735 5.769258 5.032138 10.666225 12.417486 2.171618 1.105280 10.113180 7.924926 7.012445 5.839836 4.526256 11.479488 12.697369 13.089711 12.697910 2.535765 2.535774 0.000000 2.662125 10.464988 9.049027 6.807701 8.267716 9.247041 6.227233 6.182262 4.000622 4.885255 4.822679 10.303334 11.793332 2.175880 1.103413 9.305420 6.995864 6.947499 4.727234 4.661279 11.205913 11.937999 12.558748 12.073717 3.105602 2.534490 1.792918 0.000000 2.661990 10.463311 9.046963 6.806238 8.266103 9.245715 6.225524 6.181207 3.999689 4.883711 4.821903 10.301301 11.791273 2.175813 1.103409 9.304703 6.993809 6.946648 4.725424 4.660880 11.203611 12.069313 12.557522 11.937274 2.534359 3.105583 1.792918 1.788597 0.000000 2.7370608 0.2103276 0.1960572 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= 172 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6093 LenP2D= 20219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.95D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 172 172 172 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -649.294837243117 -649.339870569240 -0.045033326123 -649.456598961610 -0.116728392370 -649.048905799068 0.407693162542 -649.488269405344 -0.439363606275 -649.527635628572 -0.039366223228 -649.527991813031 -0.000356184459 -649.528014168640 -0.000022355609 -649.528020149583 -0.000005980944 -649.528051494503 -0.000031344920 -649.528051566800 -0.000000072297 -649.528051685771 -0.000000118970 -649.528051763463 -0.000000077692 -649.528051769969 -0.000000006507 -649.528051770187 -0.000000000218 -649.528051770246 -0.000000000059 -649.528051770244 0.000000000002 -649.528051770 17 6.467665849370e+02 -3.315449303946e+03 1.117730659842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.90673949e-01 5.69866963e-01 -1.84218712e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013251173 0.003709781 0.000417966 -0.005045452 -0.003608681 0.000321879 -0.008263958 -0.008972366 -0.000237144 -0.008567110 -0.002504041 0.000034133 -0.008815493 0.002326028 -0.000465187 0.000494103 -0.016887607 0.002294848 -0.002787728 0.005600076 -0.000154502 -0.004911779 -0.009097910 -0.000472441 -0.001516568 0.010744623 0.001110328 -0.003161166 -0.000908867 -0.000459541 0.001314590 -0.002495826 -0.000082787 0.019388445 0.015430082 -0.001206969 -0.004107328 0.004205819 -0.000272072 0.000201166 0.009816071 0.001143554 0.008012425 -0.001064794 -0.000091330 -0.002403626 0.011983869 -0.001585871 -0.002343151 0.003517249 0.000927769 -0.002421586 0.001075565 0.000178434 0.003344509 0.003298151 0.000526380 0.004391238 -0.005221653 -0.000660381 -0.006062414 -0.003227485 0.000221308 0.000447439 -0.000839221 0.000290831 0.003066864 -0.001420770 0.000160536 0.000366660 -0.000789829 -0.000153738 0.002051810 -0.005073949 0.000563243 0.002084820 -0.004818236 -0.001744124 0.004800957 -0.004722190 -0.000551347 -0.001392428 0.000427425 -0.003823055 -0.001416412 -0.000481317 0.003769282 0.019388445 0.005225067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.533495117545 -649.533535749465 -0.000040631920 -649.533535777186 -0.000000027721 -649.533535965996 -0.000000188810 -649.533536030452 -0.000000064456 -649.533536036038 -0.000000005587 -649.533536036117 -0.000000000078 -649.533536036151 -0.000000000034 -649.533536036156 -0.000000000005 -649.533536036 9 6.463600796497e+02 -3.299508176973e+03 1.109986618623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 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= 15931 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 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 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5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13234 0.85934 0.94492 0.90843 0.98547 1.13322 1.30850 0.19455 0.32824 0.47272 1.15924 0.83106 0.83901 0.64984 0.97702 0.98732 1.11476 0.05375 0.07087 0.41073 1.15982 0.83025 0.88787 0.77055 0.95635 1.07286 0.87593 0.00657 0.25813 0.30275 1.17432 0.81390 0.75312 0.44402 0.89973 0.92049 0.79653 -0.09183 -0.30075 0.21164 1.17435 0.81395 0.75976 0.41676 0.92711 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0.27826 0.51470 0.27828 0.50788 0.28655 0.50855 0.26036 0.50855 0.26037 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.267727 -0.093587 -0.121084 0.378848 0.093173 -0.324155 -0.354595 -0.401935 0.333564 -0.383994 -0.362014 -0.256037 -0.615571 -0.240271 -0.687144 0.260188 0.214641 0.274275 0.244437 0.241482 0.261052 0.244387 0.235729 0.244542 0.207034 0.207023 0.205577 0.231086 0.231079 0.00000 -1.05662889e+00 4.78698925e-01 1.50425246e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6857 1.2167 0.0382 2.9487 -49.1608 -84.6269 -93.5682 -13.8936 -0.0669 0.2303 26.6245 -8.8416 -17.7829 -13.8936 -0.0669 0.2303 -128.0626 14.5949 23.9031 -7.1307 -13.3552 2.3725 -0.7487 1.0763 7.6921 0.7466 -5077.5001 -567.3405 -124.6666 -129.5519 -12.2002 27.8771 -10.4436 -28.3654 -13.4232 -1101.5207 -1113.1301 -128.2411 0.2500 -8.0194 10.5073 0 -649.533536 7.031E-9 3.725E-5 19.7946661,-6.5735171,-13.221149,-10.3295293,-0.0497581,0.1712287 C01 [X(C12H14N2O1)] -1.0566289 0.4786989 0.0150425 @ -0.000082667 0.000111472 0.000023512 0.000052914 -0.000035782 -0.000022314 0.000005282 0.000063125 -0.000010916 -0.000025537 0.000006468 -0.000007062 -0.000007124 -0.000107178 -0.000017558 -0.000003805 0.000060195 0.000015075 0.000069712 0.000027560 0.000002485 -0.000011749 0.000007479 0.000001731 0.000132707 -0.000011800 -0.000011401 -0.000101004 -0.000047133 -0.000013032 -0.000052441 0.000014716 0.000009153 -0.000007843 -0.000005201 0.000040745 -0.000042643 0.000026013 -0.000025098 0.000095250 -0.000116492 -0.000010561 -0.000009547 0.000069603 0.000001343 0.000004605 0.000006522 0.000016716 -0.000002788 0.000001745 -0.000000243 0.000012214 -0.000006858 0.000003474 0.000017588 0.000016056 -0.000002542 -0.000006452 -0.000017842 -0.000002343 -0.000012777 0.000002864 0.000004265 0.000007853 -0.000007544 -0.000000660 0.000007680 -0.000005780 0.000003733 0.000011750 -0.000006828 -0.000004556 -0.000007187 0.000002193 0.000003552 -0.000021476 0.000002150 0.000002690 -0.000016953 -0.000022379 0.000001421 -0.000001967 -0.000015209 -0.000002773 -0.000003595 -0.000012137 0.000001165 188.1411999999999 AuxInfo=1/0/N:15,13,14,7,8,10,11,6,12,4,9,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1;s7s9;s8s9;s2s3;s2;s1;s14;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000218248 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:15,13,14,7,8,10,11,6,12,4,9,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1;s7s9;s8s9;s2s3;s2;s1;s14;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23622.inp" -scrdir="/scratch/" chk=000218248-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 000218248 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000149 0.000043 0.011190 0.002943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.739128e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 893.6279531417 178 416 178 54 54 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 29 29 29 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,7,8,10,11,6,12,4,9,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1;s7s9;s8s9;s2s3;s2;s1;s14;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.920758 0.000000 6.579028 2.266886 0.000000 4.252040 3.692340 2.517574 0.000000 5.723263 2.247317 1.414910 1.471255 0.000000 6.697556 1.400844 2.298612 2.600022 1.404956 0.000000 3.687788 4.458629 3.823733 1.424120 2.533297 3.120647 0.000000 3.764227 4.704384 2.915124 1.418250 2.500547 3.844295 2.437514 0.000000 1.405462 6.529103 5.187830 2.849798 4.320866 5.335200 2.444619 2.443966 0.000000 2.387508 5.848269 4.980948 2.463376 3.819634 4.523581 1.404402 2.818275 1.418372 0.000000 2.501685 6.045801 4.325536 2.467537 3.805145 5.059978 2.825205 1.410605 1.417982 2.453800 0.000000 7.804168 1.393534 1.343416 3.603197 2.200121 2.242621 4.727227 4.226211 6.400812 6.015411 5.634692 0.000000 9.251548 1.466698 3.680707 5.080198 3.676133 2.559713 5.670565 6.158587 7.878830 7.074965 7.480970 2.558265 0.000000 1.475023 8.849061 7.227238 5.166031 6.604377 7.734530 4.908343 4.312176 2.465106 3.739346 2.902422 8.529383 10.245875 0.000000 2.410260 10.243041 8.712835 6.551059 8.012230 9.066775 6.096277 5.803027 3.731582 4.787667 4.400664 9.998925 11.608190 1.526566 0.000000 6.793418 2.175943 3.367864 3.083245 2.280099 1.086578 3.105754 4.465254 5.514002 4.467978 5.512657 3.275656 2.850730 7.973420 9.201013 0.000000 4.545353 4.225514 4.179002 2.189699 2.770695 2.824681 1.096335 3.437445 3.430894 2.158211 3.921440 4.812631 5.233310 5.863509 6.944698 2.443390 0.000000 4.673158 4.640755 2.518670 2.160587 2.682513 4.086301 3.422860 1.094641 3.441535 3.912779 2.181078 3.856455 6.103441 4.981902 6.506007 4.902933 4.334815 0.000000 2.564547 6.587637 5.962086 3.461942 4.714834 5.209386 2.184508 3.912484 2.166820 1.094405 3.436200 6.911322 7.703456 4.036455 4.774469 4.945779 2.503085 5.007059 0.000000 2.794266 6.864340 4.942020 3.449095 4.667094 5.993040 3.919123 2.167081 2.194085 3.453569 1.094063 6.283335 8.322535 2.598545 4.114736 6.528330 5.015410 2.501836 4.348554 0.000000 8.744252 2.180158 2.166727 4.611745 3.259566 3.282485 5.792788 5.067024 7.350012 7.053403 6.473552 1.087960 2.868525 9.375350 10.869958 4.267447 5.900581 4.520752 7.973895 7.013203 0.000000 9.479716 2.127579 4.289475 5.427184 4.114392 2.903089 5.862840 6.577478 8.138971 7.247316 7.846854 3.275157 1.104282 10.535311 11.853740 2.939930 5.318108 6.609364 7.792238 8.729053 3.626520 0.000000 10.022309 2.103356 3.970282 5.784487 4.323099 3.431179 6.541931 6.709549 8.628114 7.938995 8.085307 2.664323 1.102011 10.923817 12.334208 3.892259 6.208510 6.484052 8.638105 8.840181 2.526938 1.789971 0.000000 9.482023 2.127801 4.285436 5.428434 4.114787 2.907584 5.866197 6.577197 8.140920 7.250661 7.847137 3.269860 1.104337 10.536236 11.855062 2.950172 5.322904 6.607596 7.796556 8.728427 3.618137 1.797148 1.790247 0.000000 2.120902 8.778077 7.047534 5.169619 6.548078 7.739673 5.094772 4.189091 2.748244 4.069670 2.841761 8.362540 10.195268 1.109754 2.189054 8.063484 6.092723 4.729524 4.502841 2.350460 9.155418 10.596660 10.817492 10.443120 0.000000 2.121043 8.780006 7.050093 5.171471 6.550039 7.741195 5.096824 4.190537 2.749539 4.071502 2.842952 8.364960 10.197590 1.109783 2.189081 8.064263 6.095063 4.730645 4.504755 2.351071 9.158146 10.445729 10.818841 10.599826 1.801076 0.000000 3.383772 11.018965 9.349783 7.337624 8.773192 9.903268 7.023792 6.440135 4.600736 5.769258 5.032138 10.666226 12.417486 2.171618 1.105280 10.113180 7.924926 7.012446 5.839837 4.526256 11.479488 12.697369 13.089712 12.697910 2.535765 2.535774 0.000000 2.662125 10.464988 9.049027 6.807701 8.267717 9.247041 6.227234 6.182263 4.000623 4.885256 4.822679 10.303335 11.793332 2.175880 1.103412 9.305420 6.995864 6.947500 4.727234 4.661279 11.205913 11.937999 12.558749 12.073717 3.105603 2.534491 1.792917 0.000000 2.661990 10.463312 9.046963 6.806238 8.266103 9.245715 6.225524 6.181208 3.999690 4.883711 4.821903 10.301302 11.791273 2.175812 1.103409 9.304703 6.993809 6.946649 4.725424 4.660881 11.203611 12.069313 12.557523 11.937274 2.534359 3.105583 1.792918 1.788597 0.000000 C12H14N2O 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 0 188.1411999999999 AuxInfo=1/0/N:15,13,14,7,8,10,11,6,12,4,9,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2/rA:29ONN2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHH/rB:;;;s3s4;s2s5;s4;s4;s1;s7s9;s8s9;s2s3;s2;s1;s14;s6;s7;s8;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7370613 0.2103276 0.1960572 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= 7021 NPrTT= 35868 LenC2= 6093 LenP2D= 20219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.95D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 172 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -649.311500092454 -649.354215339865 -0.042715247410 -649.467864937855 -0.113649597990 -649.061247484161 0.406617453694 -649.492573938320 -0.431326454159 -649.533213715870 -0.040639777550 -649.533491774760 -0.000278058890 -649.533511735705 -0.000019960945 -649.533516495305 -0.000004759600 -649.533531373659 -0.000014878354 -649.533531464771 -0.000000091111 -649.533531565908 -0.000000101137 -649.533531643796 -0.000000077888 -649.533531650930 -0.000000007134 -649.533531651206 -0.000000000276 -649.533531651300 -0.000000000093 -649.533531651304 -0.000000000004 -649.533531651 17 6.463600918428e+02 -3.299508175560e+03 1.109986598924e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 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= 15931 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782576. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.44D-15 1.11D-09 XBig12= 5.49D+02 1.81D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.44D-15 1.11D-09 XBig12= 1.55D+02 2.36D+00. 87 vectors produced by pass 2 Test12= 7.44D-15 1.11D-09 XBig12= 6.27D-01 8.50D-02. 87 vectors produced by pass 3 Test12= 7.44D-15 1.11D-09 XBig12= 3.51D-04 1.81D-03. 62 vectors produced by pass 4 Test12= 7.44D-15 1.11D-09 XBig12= 6.73D-08 2.51D-05. 10 vectors produced by pass 5 Test12= 7.44D-15 1.11D-09 XBig12= 4.00D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.11D-09 XBig12= 8.48D-16 5.55D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.308 -3.506 137.697 -0.021 0.003 73.655 427.757 -9.086 294.460 -0.021 -0.006 112.962 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1268.600S 2017-11-29T12:30:09.000+01:00 -18.77994 -14.06139 -13.97929 -9.95196 -9.95180 -9.94959 -9.94785 -9.92561 -9.92071 -9.90120 -9.89719 -9.89458 -9.89271 -9.88995 -9.88874 -0.95528 -0.93482 -0.81354 -0.76528 -0.70503 -0.68718 -0.66995 -0.66590 -0.63520 -0.57594 -0.55176 -0.53772 -0.51441 -0.50828 -0.48275 -0.46867 -0.42758 -0.42277 -0.42273 -0.41338 -0.39474 -0.38507 -0.37609 -0.37040 -0.36215 -0.35738 -0.34392 -0.34153 -0.34079 -0.31639 -0.31213 -0.30050 -0.27513 -0.26868 -0.23509 -0.21810 -0.21190 -0.21042 -0.16631 -0.03730 -0.02758 -0.00903 0.05002 0.06330 0.07112 0.07635 0.08900 0.09670 0.10106 0.11951 0.12251 0.13243 0.13271 0.14749 0.15448 0.15758 0.16779 0.16789 0.17163 0.18144 0.18909 0.19336 0.20559 0.20856 0.21591 0.22031 0.22736 0.23126 0.24417 0.26418 0.26935 0.27407 0.28496 0.29059 0.29173 0.30763 0.31329 0.32228 0.32881 0.33179 0.33211 0.33296 0.34247 0.34995 0.35176 0.37606 0.38537 0.39170 0.39728 0.41606 0.41617 0.42848 0.43788 0.44772 0.44934 0.45268 0.47791 0.48188 0.49196 0.50454 0.50949 0.52837 0.54920 0.58301 0.60257 0.61104 0.63816 0.64308 0.65381 0.66383 0.67711 0.70820 0.75090 0.78125 0.81180 0.82474 0.82525 0.84143 0.86921 0.87737 0.90019 0.92380 0.93474 0.94044 0.97083 0.98672 1.00736 1.04018 1.04133 1.05380 1.06452 1.07384 1.08260 1.08400 1.11200 1.14468 1.16866 1.18118 1.19742 1.20811 1.27820 1.28311 1.32419 1.39383 1.42850 1.48093 1.52320 1.80503 22.30033 22.47289 22.49624 22.50595 22.52643 22.58887 22.59936 22.63174 22.65226 22.73897 22.74314 22.80251 31.44738 31.56613 41.57418 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.267747 -0.093586 -0.121091 0.378858 0.093159 -0.324152 -0.354548 -0.401976 0.333611 -0.384014 -0.362047 -0.256048 -0.615553 -0.240232 -0.687156 0.260193 0.214616 0.274279 0.244439 0.241486 0.261069 0.244387 0.235729 0.244537 0.207021 0.207019 0.205578 0.231088 0.231081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.267747 -0.093586 -0.121091 0.378858 0.093159 -0.063959 -0.139933 -0.127698 0.333611 -0.139575 -0.120560 0.005021 0.109100 0.173808 -0.019409 0.00000 -1.06498972e+00 4.60121349e-01 5.31981199e-04 2.64307757e+02 -3.50646148e+00 1.37696531e+02 -2.08875813e-02 3.08017233e-03 7.36553513e+01 -1.9504 -0.0002 0.0007 0.0008 3.1368 9.6536 34.0289 49.0354 82.6339 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9873 49.0184 82.6339 90.3443 90.7242 115.5923 160.8174 166.6086 241.6581 245.2256 256.0579 309.8506 369.7280 381.1682 414.8838 433.0776 482.0317 522.1197 610.4369 614.4964 630.6794 684.5399 690.4397 724.4152 754.8943 775.8135 792.1627 815.0347 827.9995 845.5225 903.2768 915.0849 952.2777 975.2149 999.3344 1024.4124 1037.2754 1043.8001 1057.1423 1110.5218 1118.4342 1119.7674 1136.5333 1177.0742 1186.2738 1212.9124 1221.7392 1262.1122 1270.4502 1305.3084 1342.6420 1361.5258 1367.6272 1377.8826 1399.1231 1419.1773 1427.0635 1461.2760 1462.1483 1469.1924 1477.8777 1486.0916 1491.8399 1495.5995 1561.2196 1578.6843 1628.8908 2952.5137 2990.3894 2995.7351 3009.8326 3076.1875 3093.2147 3104.3205 3106.6543 3128.5698 3148.1378 3162.5721 3169.0275 3225.8456 3237.3319 3.7940 3.2326 4.0589 3.9406 1.1846 1.7508 3.6997 3.6679 4.7963 1.3667 3.0470 3.5474 3.5603 6.0825 3.0388 4.5270 4.1354 2.5767 2.6987 5.6980 6.9670 2.3721 4.6068 2.2545 2.5718 4.6498 1.5259 1.1865 1.3180 1.4646 3.2898 7.3599 1.3741 1.3563 3.0600 4.9956 2.7859 2.3365 1.5373 1.5482 1.8407 1.3198 1.4412 1.2533 1.6671 1.5850 3.0373 1.1403 4.1156 1.3904 3.6869 2.0439 3.9828 2.6334 1.2965 1.9063 3.4887 1.0402 2.1242 1.0418 1.1129 1.4501 1.0988 1.4067 5.3666 7.4199 6.4266 1.0553 1.0342 1.0361 1.1073 1.1025 1.0989 1.1013 1.1002 1.0883 1.0874 1.0953 1.0960 1.0966 1.1008 0.0026 0.0046 0.0163 0.0190 0.0057 0.0138 0.0564 0.0600 0.1650 0.0484 0.1177 0.2007 0.2867 0.5207 0.3082 0.5003 0.5661 0.4139 0.5925 1.2677 1.6327 0.6549 1.2939 0.6971 0.8635 1.6489 0.5642 0.4644 0.5324 0.6169 1.5815 3.6312 0.7342 0.7600 1.8005 3.0888 1.7660 1.4999 1.0122 1.1249 1.3566 0.9751 1.0968 1.0231 1.3822 1.3739 2.6711 1.0702 3.9138 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