Gaussian 09 GINC-KIMIK2124 CBGUSER 000066325 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.13509999999997 0 1 AuxInfo=1/0/N:7,13,12,10,11,9,8,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:26NC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s4;s5;s6s9;s5;s8;s11s12;s3;s6;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9080.inp" -scrdir="/scratch/" chk=000066325.chk nprocshared=8 mem=31GB #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 000066325 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 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 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 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 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 3 23 24 3 4 6 7 14 5 8 9 11 10 15 16 17 18 12 19 10 20 21 13 22 13 25 26 1.4722 1.02 1.0195 1.4977 1.4045 1.3953 1.5372 1.087 1.4151 1.4044 1.4045 1.4044 1.3917 1.0866 1.0957 1.0963 1.0961 1.3951 1.0825 1.3953 1.0881 1.0862 1.3951 1.088 1.3918 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 23 3 3 4 1 1 1 2 2 7 2 2 5 4 4 9 2 2 10 3 3 3 16 16 17 4 4 12 5 5 10 6 6 9 5 5 13 8 8 13 11 11 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 24 4 6 6 2 7 14 7 14 14 5 8 8 9 11 11 10 15 15 16 17 18 17 18 18 12 19 19 10 20 20 9 21 21 13 22 22 13 25 25 12 26 26 109.3597 110.0453 105.4461 122.0189 117.2946 120.6865 112.2538 108.4903 104.4573 112.5112 113.439 105.1072 119.2672 121.4576 119.2753 119.2843 119.2791 121.4366 120.0416 121.6941 118.2642 112.6836 110.7946 110.5799 107.4048 107.6547 107.5086 120.6778 124.3584 114.9638 120.6797 120.5397 118.7806 120.0407 120.0321 119.9272 120.6808 120.5388 118.7804 120.0489 120.0247 119.9264 120.0382 119.952 120.0098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 23 23 23 24 24 24 4 4 4 6 6 6 3 3 6 6 3 3 4 4 1 1 1 2 2 2 14 14 14 2 2 8 8 2 2 5 5 4 4 11 11 4 4 9 9 2 2 15 15 4 4 19 19 5 5 20 20 5 5 22 22 8 8 25 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 13 2 7 14 2 7 14 1 7 14 1 7 14 5 8 5 8 10 15 10 15 16 17 18 16 17 18 16 17 18 9 11 9 11 12 19 12 19 10 20 10 20 13 22 13 22 9 21 9 21 13 25 13 25 6 21 6 21 12 26 12 26 11 26 11 26 -176.4744 58.5638 -53.1529 68.1406 -56.8212 -168.5379 118.5161 -118.7651 0.39 -61.4732 61.2456 -179.5993 179.9967 -0.0024 -0.0144 179.9866 -179.977 0.1261 0.0336 -179.8633 60.5058 -59.8598 -178.9601 -64.304 175.3304 56.2302 171.7871 51.4215 -67.6788 -0.013 -179.9907 179.986 0.0084 -179.9943 0.0618 0.0067 -179.9373 0.0217 -179.9971 179.9988 -0.02 -0.0237 179.9899 179.9992 0.0128 -0.0249 -179.996 179.8755 -0.0956 -0.0068 -179.9833 179.9422 -0.0343 -0.0028 179.9683 -179.9843 -0.0132 0.0238 -179.9974 -179.9895 -0.0107 -0.0084 -179.9872 179.9681 -0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 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 26 26 26 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= 27807 LenC2= 5203 LenP2D= 18209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.09D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00363 0.00564 0.01549 0.01878 0.01992 0.02003 0.02060 0.02090 0.02092 0.02107 0.02118 0.02161 0.02166 0.02170 0.02180 0.02210 0.02233 0.02809 0.04257 0.05308 0.05359 0.05644 0.06931 0.14144 0.15372 0.15973 0.15999 0.16002 0.16004 0.16027 0.16057 0.16089 0.16156 0.16409 0.16734 0.19954 0.20542 0.22020 0.22119 0.22798 0.23753 0.24777 0.25047 0.29337 0.32045 0.33108 0.34125 0.34261 0.34371 0.34900 0.35039 0.35060 0.35250 0.35260 0.35262 0.35621 0.35849 0.38450 0.40030 0.41831 0.43135 0.43624 0.44376 0.44645 0.45102 0.45745 0.45817 0.46042 0.46662 0.50348 0.55133 RFO step: Lambda=-1.58953338D-07. 1 2 0.00100433 0.00000051 0.00000052 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.81811 1.94046 1.93913 2.90616 2.74077 2.64710 2.92918 2.10001 2.74224 2.71523 2.71012 2.71192 2.70291 2.06753 2.09008 2.09037 2.09034 2.64018 2.06575 2.63289 2.07253 2.07049 2.63711 2.07282 2.70371 2.07095 2.07078 1.97733 1.97434 1.95160 2.09285 2.11741 2.07273 1.90721 1.96788 1.85477 1.99548 1.86593 1.86378 2.08309 2.13718 2.06285 2.08707 2.08503 2.11108 2.12599 2.09308 2.06404 1.94647 1.90617 1.95655 1.87558 1.89572 1.88047 2.11219 2.06670 2.10292 2.09883 2.07729 2.10706 2.09840 2.08362 2.10112 2.11003 2.07032 2.10283 2.10510 2.09239 2.08565 2.09104 2.10082 2.09130 3.09052 0.85100 -1.18504 0.84613 -1.39340 2.85375 1.13160 -2.92752 -0.86883 -2.03138 0.19268 2.25137 3.10000 -0.02956 -0.02075 3.13287 -3.11680 0.01185 0.00365 3.13229 1.06274 -1.00766 -3.09040 -1.12985 3.08293 1.00019 3.09342 1.02301 -1.05972 0.02338 -3.11793 -3.12973 0.01215 3.11350 -0.08420 -0.01619 3.06929 -0.00867 3.13671 3.13263 -0.00518 0.00051 3.14117 -3.14079 -0.00014 0.01133 -3.13953 -3.11752 0.01480 0.00751 3.13760 -3.07681 0.05328 -0.00863 -3.14085 3.12912 -0.00311 -0.00953 3.13980 3.13302 -0.00084 0.00562 3.13952 -3.12452 0.00938 -0.00017 -0.00009 -0.00009 -0.00004 0.00001 -0.00001 0.00008 0.00001 0.00002 -0.00005 -0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00038 -0.00021 -0.00021 -0.00032 -0.00014 -0.00003 0.00017 0.00008 0.00008 -0.00007 0.00003 0.00001 0.00001 0.00005 -0.00003 0.00001 0.00006 0.00003 0.00002 0.00007 0.00001 0.00002 0.00003 0.00001 0.00005 0.00001 0.00001 0.00011 0.00011 0.00054 -0.00010 -0.00002 0.00012 -0.00015 0.00031 -0.00016 -0.00003 0.00009 -0.00009 0.00002 -0.00008 0.00006 -0.00010 -0.00005 0.00015 -0.00010 -0.00016 0.00026 -0.00002 -0.00015 0.00014 -0.00003 -0.00004 0.00010 -0.00002 0.00017 -0.00015 0.00005 0.00004 -0.00009 0.00001 0.00008 -0.00009 -0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00008 0.00005 0.00032 0.00024 0.00027 -0.00063 -0.00072 -0.00068 0.00103 0.00130 0.00124 0.00139 0.00166 0.00159 -0.00017 -0.00036 -0.00052 -0.00071 0.00013 0.00003 0.00048 0.00038 0.00011 0.00026 0.00014 0.00007 0.00023 0.00011 0.00004 0.00019 0.00007 0.00019 0.00009 0.00037 0.00027 0.00004 0.00009 -0.00014 -0.00009 0.00019 0.00004 0.00030 0.00014 -0.00019 -0.00015 -0.00030 -0.00026 -0.00010 -0.00022 0.00000 -0.00012 -0.00007 -0.00007 -0.00012 -0.00013 -0.00025 -0.00012 -0.00009 0.00003 -0.00002 0.00002 -0.00006 -0.00002 0.00015 0.00011 0.00016 0.00012 -0.00024 -0.00006 -0.00006 0.00017 0.00010 0.00007 0.00018 0.00000 0.00000 -0.00007 -0.00008 -0.00010 -0.00009 -0.00002 0.00003 -0.00001 -0.00009 0.00001 0.00002 -0.00008 0.00000 -0.00002 -0.00002 -0.00001 -0.00009 -0.00002 -0.00001 0.00019 0.00021 0.00020 0.00008 0.00004 -0.00011 0.00023 0.00000 0.00023 -0.00005 -0.00013 -0.00028 0.00001 0.00005 -0.00007 -0.00002 0.00002 0.00000 0.00007 -0.00004 -0.00003 -0.00002 0.00020 -0.00011 -0.00008 0.00000 0.00001 0.00005 -0.00003 -0.00003 0.00007 0.00002 -0.00009 -0.00003 0.00010 -0.00007 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00081 0.00069 0.00089 0.00018 0.00006 0.00026 -0.00007 0.00008 -0.00039 0.00020 0.00035 -0.00012 -0.00017 -0.00042 -0.00043 -0.00069 0.00000 -0.00008 0.00027 0.00019 0.00077 0.00075 0.00067 0.00049 0.00048 0.00040 0.00088 0.00086 0.00078 0.00025 0.00009 0.00049 0.00033 -0.00004 -0.00023 -0.00029 -0.00048 0.00012 -0.00003 0.00028 0.00013 -0.00015 -0.00009 -0.00031 -0.00025 0.00010 0.00006 0.00018 0.00014 0.00006 -0.00004 0.00025 0.00015 -0.00030 -0.00026 -0.00015 -0.00011 -0.00009 0.00003 -0.00015 -0.00003 0.00013 0.00002 0.00023 0.00012 -0.00063 -0.00027 -0.00028 -0.00015 -0.00004 0.00004 0.00035 0.00008 0.00008 -0.00014 -0.00005 -0.00008 -0.00008 0.00003 0.00001 0.00000 -0.00004 0.00003 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00000 0.00030 0.00031 0.00074 -0.00003 0.00002 0.00001 0.00008 0.00031 0.00008 -0.00008 -0.00004 -0.00038 0.00003 -0.00003 0.00000 -0.00013 -0.00002 0.00015 -0.00003 -0.00021 0.00023 -0.00005 0.00005 0.00004 -0.00011 -0.00004 0.00011 0.00003 0.00014 -0.00018 0.00012 0.00006 -0.00018 -0.00002 0.00018 -0.00016 0.00001 0.00003 -0.00004 -0.00003 -0.00003 0.00005 0.00000 -0.00009 0.00008 0.00113 0.00093 0.00117 -0.00046 -0.00066 -0.00042 0.00096 0.00138 0.00085 0.00159 0.00201 0.00147 -0.00034 -0.00078 -0.00095 -0.00139 0.00013 -0.00005 0.00075 0.00057 0.00088 0.00102 0.00082 0.00057 0.00071 0.00051 0.00091 0.00105 0.00085 0.00044 0.00018 0.00086 0.00060 0.00000 -0.00014 -0.00043 -0.00057 0.00031 0.00001 0.00058 0.00028 -0.00034 -0.00024 -0.00060 -0.00050 0.00000 -0.00016 0.00018 0.00002 0.00000 -0.00012 0.00013 0.00002 -0.00054 -0.00038 -0.00024 -0.00008 -0.00010 0.00004 -0.00020 -0.00006 0.00028 0.00013 0.00039 0.00024 2.81748 1.94019 1.93885 2.90601 2.74073 2.64714 2.92952 2.10008 2.74232 2.71510 2.71007 2.71184 2.70284 2.06756 2.09009 2.09037 2.09030 2.64021 2.06580 2.63287 2.07255 2.07048 2.63712 2.07283 2.70366 2.07094 2.07078 1.97763 1.97465 1.95233 2.09283 2.11743 2.07274 1.90729 1.96820 1.85485 1.99541 1.86589 1.86340 2.08312 2.13716 2.06285 2.08694 2.08501 2.11123 2.12596 2.09288 2.06427 1.94643 1.90622 1.95659 1.87546 1.89568 1.88059 2.11222 2.06685 2.10274 2.09895 2.07735 2.10688 2.09838 2.08380 2.10096 2.11004 2.07035 2.10279 2.10507 2.09236 2.08570 2.09104 2.10074 2.09138 3.09166 0.85193 -1.18387 0.84567 -1.39405 2.85333 1.13256 -2.92614 -0.86799 -2.02979 0.19470 2.25285 3.09966 -0.03034 -0.02170 3.13148 -3.11667 0.01180 0.00440 3.13287 1.06362 -1.00665 -3.08958 -1.12928 3.08364 1.00070 3.09433 1.02407 -1.05887 0.02382 -3.11775 -3.12887 0.01275 3.11351 -0.08434 -0.01663 3.06871 -0.00836 3.13672 3.13321 -0.00490 0.00017 3.14093 -3.14140 -0.00064 0.01134 -3.13969 -3.11734 0.01482 0.00751 3.13749 -3.07668 0.05330 -0.00917 -3.14123 3.12888 -0.00318 -0.00963 3.13985 3.13282 -0.00089 0.00589 3.13965 -3.12413 0.00963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000024 0.004617 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.597000e-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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 3 23 24 3 4 6 7 14 5 8 9 11 10 15 16 17 18 12 19 10 20 21 13 22 13 25 26 1.4913 1.0268 1.0261 1.5379 1.4504 1.4008 1.5501 1.1113 1.4511 1.4368 1.4341 1.4351 1.4303 1.0941 1.106 1.1062 1.1062 1.3971 1.0931 1.3933 1.0967 1.0957 1.3955 1.0969 1.4307 1.0959 1.0958 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 23 3 3 4 1 1 1 2 2 7 2 2 5 4 4 9 2 2 10 3 3 3 16 16 17 4 4 12 5 5 10 6 6 9 5 5 13 8 8 13 11 11 12 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 23 24 24 4 6 6 2 7 14 7 14 14 5 8 8 9 11 11 10 15 15 16 17 18 17 18 18 12 19 19 10 20 20 9 21 21 13 22 22 13 25 25 12 26 26 113.2926 113.1212 111.8182 119.9118 121.3185 118.7586 109.2752 112.7515 106.2705 114.3327 106.91 106.7866 119.3522 122.4515 118.1928 119.5803 119.4635 120.9561 121.8104 119.9248 118.2608 111.5247 109.2156 112.1019 107.4626 108.6166 107.7431 121.0197 118.4132 120.4882 120.254 119.0201 120.7256 120.2296 119.3828 120.3854 120.8959 118.6207 120.4834 120.6131 119.8849 119.4987 119.8078 120.3681 119.8225 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 23 23 23 24 24 24 4 4 4 6 6 6 3 3 6 6 3 3 4 4 1 1 1 2 2 2 14 14 14 2 2 8 8 2 2 5 5 4 4 11 11 4 4 9 9 2 2 15 15 4 4 19 19 5 5 20 20 5 5 22 22 8 8 25 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 13 13 13 2 7 14 2 7 14 1 7 14 1 7 14 5 8 5 8 10 15 10 15 16 17 18 16 17 18 16 17 18 9 11 9 11 12 19 12 19 10 20 10 20 13 22 13 22 9 21 9 21 13 25 13 25 6 21 6 21 12 26 12 26 11 26 11 177.074 48.7586 -67.8978 48.4797 -79.8357 163.508 64.8358 -167.7347 -49.7805 -116.3895 11.04 128.9942 177.6172 -1.6937 -1.1888 179.5004 -178.5793 0.6787 0.2092 179.4672 60.8904 -57.7349 -177.0668 -64.7359 176.6388 57.3069 177.2396 58.6143 -60.7176 1.3396 -178.644 -179.3203 0.6961 178.3906 -4.8245 -0.9279 175.8571 -0.4968 179.72 179.4866 -0.2967 0.0292 179.9756 -179.9542 -0.0078 0.6493 -179.882 -178.6206 0.8481 0.4304 179.7713 -176.2881 3.0528 -0.4942 -179.9575 179.2853 -0.178 -0.5458 179.8973 179.5088 -0.048 0.3217 179.881 -179.0217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.13509999999997 AuxInfo=1/0/N:7,13,12,10,11,9,8,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:26NC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s4;s5;s6s9;s5;s8;s11s12;s3;s6;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.465872 0.000000 1.472235 1.497665 0.000000 3.558515 1.404452 2.538883 0.000000 4.725547 2.432771 3.824358 1.415131 0.000000 3.007271 1.395305 2.471115 2.433007 2.808577 0.000000 2.442530 2.523663 1.537205 3.616049 4.777695 3.048166 0.000000 3.968746 2.450223 2.932314 1.404423 2.432847 3.724174 4.025878 0.000000 5.013410 2.788725 4.285270 2.432989 1.404457 2.414078 5.058107 3.712208 0.000000 4.307337 2.414132 3.761836 2.808784 2.432888 1.391710 4.345142 4.213135 1.395256 0.000000 5.899393 3.712054 4.971695 2.432858 1.404381 4.212890 5.951628 2.788734 2.449940 3.723876 0.000000 5.314742 3.723907 4.327348 2.432690 2.808431 4.865639 5.369148 1.395090 4.212819 5.060719 2.414013 0.000000 6.144542 4.212939 5.174104 2.808560 2.432736 5.060755 6.198232 2.414096 3.723792 4.865570 1.395143 1.391781 0.000000 2.036703 2.172496 1.087016 2.681687 4.090121 3.407295 2.101332 2.509025 4.849304 4.581465 5.009045 3.838901 4.911002 0.000000 2.880886 2.172750 2.683926 3.427139 3.894868 1.086643 2.908953 4.618833 3.386982 2.133051 5.299242 5.845429 6.126829 3.752353 0.000000 2.733165 2.853075 2.205106 4.126293 5.093569 2.846926 1.095655 4.810934 5.071058 4.107981 6.381120 6.156332 6.831705 3.042124 2.358071 0.000000 2.700154 3.469909 2.182081 4.490452 5.745929 4.071855 1.096307 4.658703 6.112836 5.405422 6.857744 5.980628 6.957590 2.386038 3.832989 1.766619 0.000000 3.402449 2.760136 2.179205 3.554943 4.623797 3.350320 1.096084 3.880830 4.984523 4.452051 5.682167 5.099228 5.882209 2.490351 3.420848 1.769265 1.768140 0.000000 3.630329 2.765093 2.651121 2.204587 3.443580 4.153298 3.684395 1.082498 4.629949 4.912442 3.868166 2.095903 3.357936 1.871762 4.877310 4.620445 4.086679 3.619512 0.000000 6.062020 3.876595 5.372678 3.425647 2.170108 3.391350 6.104096 4.598766 1.088059 2.142995 2.702444 4.863522 4.092026 5.925214 4.268350 6.058140 7.171311 5.980708 5.581664 0.000000 5.006727 3.398824 4.622426 3.894958 3.414906 2.151683 5.036173 5.299298 2.153757 1.086174 4.600731 6.120000 5.831293 5.528223 2.449949 4.588675 6.079475 5.180368 5.984729 2.461031 0.000000 6.826797 4.598604 5.945042 3.425525 2.170021 4.863549 6.876675 3.876593 2.702395 4.092085 1.088048 3.391299 2.142884 6.059158 5.928974 7.210828 7.827988 6.584432 4.955284 2.497698 4.786102 0.000000 1.019998 3.341079 2.050238 4.367873 5.624191 3.951775 2.620735 4.549606 5.991890 5.288068 6.740700 5.878157 6.848319 2.269979 3.725013 3.004687 2.440642 3.626132 3.990420 7.052366 5.969745 7.710774 0.000000 1.019512 2.748946 2.058113 4.028176 5.019881 2.790547 2.616642 4.698419 5.024113 4.075974 6.305373 6.051205 6.741126 2.895206 2.324203 2.473587 2.963076 3.634675 4.496952 6.022814 4.582615 7.146560 1.622873 0.000000 5.897042 4.601919 4.954796 3.415490 3.894711 5.832323 5.948780 2.154733 5.299095 6.120516 3.398086 1.086280 2.150711 4.266696 6.764248 6.838447 6.408838 5.659274 2.395849 5.933834 7.187769 4.284212 6.318608 6.728629 0.000000 7.189665 5.299084 6.234040 3.894714 3.414905 6.120107 7.242229 3.398572 4.600867 5.831471 2.153903 2.151493 1.086154 5.907303 7.193186 7.897314 7.972635 6.879308 4.241363 4.786342 6.746437 2.461309 7.867117 7.808518 2.476950 0.000000 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0.94138 0.96472 0.96955 0.98212 0.98536 1.00572 1.02109 1.03890 1.09428 1.10113 1.11366 1.12553 1.16070 1.18434 1.20125 1.24617 1.25565 1.28875 1.31236 1.39272 1.45895 1.47083 1.49575 22.29369 22.48556 22.57604 22.59041 22.59692 22.63313 22.66846 22.68421 22.71048 22.75859 22.78966 22.83962 31.49283 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 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 -13.96738 -9.92466 -9.90655 -9.90612 -9.90423 -9.89871 -9.89841 -9.89836 -9.89805 -9.89738 -9.89665 -9.89641 -9.88050 -0.82344 -0.80006 -0.75047 -0.71116 -0.67821 -0.66666 -0.64026 -0.57961 -0.56272 -0.55426 -0.51342 -0.47752 -0.45316 -0.44582 -0.43153 -0.40416 -0.39566 -0.38388 -0.37409 -0.36827 -0.36156 -0.35246 -0.34663 -0.33808 -0.32196 -0.31072 -0.29085 -0.28976 -0.28033 -0.25182 -0.22489 -0.18646 -0.17514 -0.06783 -0.03206 -0.00342 0.05623 0.06448 0.09266 0.10814 0.11327 0.12502 0.12956 0.13420 0.13980 0.14524 0.15573 0.15783 0.16808 0.18069 0.19152 0.19423 0.21344 0.21437 0.21983 0.23241 0.24662 0.25338 0.26403 0.26731 0.27828 0.28154 0.29711 0.30666 0.32068 0.32654 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0.23246 0.52253 0.24882 0.51535 0.26857 0.51576 0.27089 0.51380 0.25717 0.52357 0.25094 0.51993 0.23904 0.52133 0.24938 0.52005 0.23953 0.51188 0.22512 0.51122 0.24170 0.52106 0.24714 0.52087 0.24666 -1.0682 -0.1767 -1.3148 1.7032 -62.3780 -67.4296 -86.6637 0.8797 1.5960 1.3766 9.7791 4.7275 -14.5066 0.8797 1.5960 1.3766 4.7093 6.9346 -4.7520 6.2861 -2.3115 5.1153 10.6869 4.3488 2.0480 -1.7559 -1784.5202 -885.3295 -254.6932 0.5038 -50.1431 -16.9186 -7.0860 6.5799 4.9174 -439.7574 -422.7978 -226.6766 -4.2390 -7.6107 -8.0878 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 0 158.13509999999997 AuxInfo=1/0/N:7,13,12,10,11,9,8,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:26NC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s4;s5;s6s9;s5;s8;s11s12;s3;s6;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470446 0.000000 1.491279 1.537874 0.000000 3.104550 1.450353 2.587101 0.000000 4.454835 2.504519 3.914380 1.451133 0.000000 3.538241 1.400783 2.562570 2.453699 2.835967 0.000000 2.532687 2.594635 1.550054 3.931166 5.085910 2.923387 0.000000 3.101611 2.530700 2.990893 1.436839 2.477986 3.786619 4.515523 0.000000 5.117944 2.870211 4.407741 2.493427 1.434132 2.448189 5.233278 3.790990 0.000000 4.751296 2.473906 3.888823 2.853067 2.451808 1.430321 4.344887 4.288929 1.393263 0.000000 5.441921 3.813478 5.079135 2.492771 1.435089 4.270934 6.377317 2.835922 2.496702 3.766516 0.000000 4.392742 3.804684 4.387244 2.466872 2.843640 4.920092 5.907003 1.397123 4.277756 5.120073 2.445285 0.000000 5.425267 4.316023 5.272224 2.866176 2.462428 5.121807 6.721618 2.456588 3.773625 4.914165 1.395499 1.430740 0.000000 2.094628 2.143405 1.111276 2.768318 4.142903 3.296638 2.152340 2.792149 4.837901 4.507250 5.133006 4.107615 5.125119 0.000000 3.778917 2.165255 2.770223 3.452485 3.929503 1.094091 2.515601 4.688111 3.423277 2.173654 5.364452 5.907595 6.196339 3.596786 0.000000 2.826162 2.914977 2.209976 4.328063 5.341567 2.872617 1.106025 5.078807 5.283805 4.236561 6.699098 6.462996 7.173971 3.092111 2.209614 0.000000 2.766406 3.531027 2.180586 4.744271 6.009161 4.017756 1.106179 5.069977 6.279545 5.442488 7.226254 6.445262 7.414345 2.461911 3.601972 1.783592 0.000000 3.496231 2.867408 2.217322 4.182564 5.179512 2.918897 1.106160 4.897651 5.178168 4.222669 6.489657 6.238477 6.936675 2.519310 2.418154 1.796666 1.786900 0.000000 2.462224 2.749305 2.598941 2.180420 3.463567 4.137389 4.112974 1.093150 4.667283 4.928673 3.927734 2.167182 3.450029 2.249095 4.862496 4.762024 4.454606 4.632698 0.000000 6.183161 3.966928 5.504376 3.482657 2.187605 3.448909 6.295833 4.663147 1.096738 2.169206 2.717975 4.906998 4.108756 5.909851 4.332918 6.301946 7.354729 6.185953 5.616841 0.000000 5.632224 3.453297 4.749351 3.948511 3.449452 2.187254 4.932534 5.384544 2.164700 1.095654 4.658085 6.191415 5.892205 5.420298 2.485988 4.665818 6.036929 4.702082 6.006193 2.507816 0.000000 6.450640 4.685680 6.048232 3.479690 2.184192 4.898239 7.263361 3.932771 2.711378 4.098959 1.096890 3.445872 2.168780 6.149053 5.969191 7.515207 8.168154 7.305656 5.024393 2.469855 4.806263 0.000000 1.026845 3.393456 2.118813 4.069751 5.454016 4.404009 2.718313 3.899764 6.122883 5.690520 6.404635 5.138617 6.283136 2.479642 4.478436 3.046879 2.527053 3.746485 3.067048 7.195623 6.526171 7.433993 0.000000 1.026141 2.636423 2.116288 3.287040 4.445441 3.436563 2.945546 3.511242 4.952938 4.538565 5.467499 4.725435 5.590202 2.970482 3.649647 2.853812 3.327321 3.934106 3.097891 5.968704 5.342487 6.397906 1.700179 0.000000 4.842865 4.690798 5.015503 3.458448 3.939463 5.899342 6.541953 2.163037 5.373571 6.192061 3.432611 1.095900 2.189096 4.601370 6.839801 7.161194 6.933994 6.929947 2.498308 5.984252 7.270579 4.345753 5.431707 5.259728 0.000000 6.425247 5.411791 6.337686 3.961911 3.457684 6.191912 7.800706 3.443356 4.660914 5.889504 2.166659 2.192538 1.095812 6.136793 7.273036 8.264727 8.465215 8.009030 4.348714 4.810820 6.817345 2.505931 7.245309 6.585512 2.515347 0.000000 1.2781894 0.6760326 0.4636946 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 27807 LenC2= 5199 LenP2D= 18108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.15D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.862501502248 -518.947985296356 -0.085483794107 -519.095693705904 -0.147708409548 -519.097662474691 -0.001968768787 -519.101111068586 -0.003448593895 -519.101763523197 -0.000652454611 -519.101795130565 -0.000031607367 -519.101798246419 -0.000003115855 -519.101797533524 0.000000712896 -519.101797809391 -0.000000275867 -519.101797751809 0.000000057582 -519.101797840286 -0.000000088477 -519.101797845064 -0.000000004778 -519.101797845189 -0.000000000125 -519.101797845265 -0.000000000076 -519.101797845275 -0.000000000010 -519.101797845 16 5.172552203795e+02 -2.698219902602e+03 9.156846380784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.20251150e-01 -6.95078160e-02 -5.17276226e-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 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 -0.001728013 0.002652090 0.016217601 -0.026228969 0.005218885 0.002054623 -0.021419272 -0.009326437 -0.006132056 -0.008716221 -0.009244806 -0.000278432 0.008040741 0.009070506 -0.000178007 -0.006937512 -0.010852429 0.000050024 0.004967336 -0.000656805 -0.014182823 0.020241500 -0.023574875 -0.000339717 -0.008501256 0.021217895 -0.000070836 0.017831117 0.016206525 0.000371516 0.021976514 -0.008512596 -0.000029316 -0.016201740 -0.014718700 -0.000092659 0.017810905 0.019938627 -0.000137604 0.010427128 -0.006054081 0.000460713 -0.006953742 -0.001167480 -0.000252208 -0.001819551 0.006763687 0.001037721 -0.003971291 -0.005373507 0.001120294 0.002011591 0.000117952 -0.008215772 -0.009679526 -0.000727226 0.000515272 0.005834252 0.002328310 -0.000072696 -0.001278438 0.006412581 0.000062976 0.001977036 0.005971178 -0.000016675 -0.003738278 -0.011203846 0.003699755 -0.001798190 0.012675807 0.004301840 0.001268894 -0.006230606 0.000104614 0.006584988 -0.000930649 0.000001853 0.026228969 0.009536817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.119829426402 -519.119841618849 -0.000012192447 -519.119840867800 0.000000751049 -519.119842015499 -0.000001147699 -519.119842043800 -0.000000028301 -519.119842049707 -0.000000005907 -519.119842050058 -0.000000000352 -519.119842050064 -0.000000000006 -519.119842050082 -0.000000000018 -519.119842050 9 5.163423479952e+02 -2.678791904994e+03 9.066896656825e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017043. IVT= 93794 IEndB= 93794 NGot= 4160749568 MDV= 4085667394 LenX= 4085667394 LenY= 4085642617 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= 12246 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 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 -13.971857 -9.934908 -9.910287 -9.909816 -9.908684 -9.901757 -9.900723 -9.900141 -9.899878 -9.899115 -9.897973 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0.01274 -0.00737 -0.00160 -0.04145 0.08593 0.05105 -0.01018 0.01234 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.15934 0.83114 0.83494 0.76521 1.15312 1.00189 0.91175 0.47910 0.25808 0.17740 1.17440 0.81384 0.75367 0.41057 0.89514 0.91181 0.76974 -0.15917 -0.12060 0.20175 1.17436 0.81408 0.72812 0.59414 0.87876 0.89064 0.81501 0.08598 0.18422 0.06899 1.17435 0.81375 0.75140 0.49934 0.90734 0.91613 0.77920 -0.09348 -0.08306 0.20569 1.17436 0.81382 0.75560 0.43967 0.91673 0.91644 0.77166 -0.19894 -0.20314 0.20338 1.17437 0.81401 0.74925 0.57554 0.93348 0.91772 0.76742 0.19008 0.04202 0.26255 1.17427 0.81424 0.72475 0.70367 0.87540 0.91290 0.91323 0.17450 0.21659 0.22590 1.17438 0.81396 0.75479 0.55919 0.94080 0.92466 0.74742 0.04502 0.14897 0.23411 1.17438 0.81401 0.75257 0.56337 0.93283 0.91754 0.76285 0.18625 0.10381 0.24593 1.17439 0.81411 0.75163 0.53298 0.91661 0.93136 0.76309 -0.01040 0.14577 0.24562 1.17438 0.81401 0.75213 0.55245 0.91324 0.93441 0.76543 0.10378 0.17165 0.24984 1.17441 0.81410 0.75306 0.53736 0.91691 0.92912 0.76008 -0.00643 0.13448 0.25315 1.17441 0.81414 0.75412 0.53165 0.93105 0.91582 0.75848 0.14156 -0.02227 0.24430 0.51616 0.26520 0.51892 0.23664 0.51034 0.28195 0.51114 0.27404 0.50927 0.26946 0.51212 0.19846 0.51604 0.24704 0.51666 0.26000 0.51630 0.24908 0.50331 0.22997 0.49901 0.22556 0.51648 0.25984 0.51643 0.25825 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 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 -0.571977 0.348853 -0.234295 0.129324 0.410425 -0.426437 -0.735452 -0.343279 -0.453526 -0.265170 -0.431316 -0.266235 -0.243273 0.218636 0.244446 0.207714 0.214827 0.221277 0.289423 0.236917 0.223333 0.234626 0.266719 0.275439 0.223676 0.225328 0.00000 -6.17096420e-01 3.64473986e-02 6.77102300e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5685 0.0926 0.0172 1.5713 -64.5789 -70.3201 -81.0775 2.7325 0.3488 -0.4355 7.4133 1.6720 -9.0853 2.7325 0.3488 -0.4355 19.8287 14.1049 16.7695 5.8997 -7.2665 15.2964 -5.0415 0.9663 1.3796 0.2871 -1913.5564 -973.4113 -227.8653 3.9309 -121.7147 -24.5395 65.8225 -137.5496 88.3635 -447.5990 -386.6760 -235.2124 6.6009 -31.1544 -5.1767 0 -519.1198421 5.015E-9 4.139E-5 5.5116045,1.2431238,-6.7547283,2.0315143,0.2593488,-0.323767 C01 [X(C12H13N1)] -0.6170964 0.0364474 0.006771 @ -0.000057989 0.000055284 -0.000035442 -0.000046943 -0.000022150 -0.000055048 0.000028225 -0.000064761 0.000237827 0.000011794 -0.000056495 -0.000006542 0.000076428 0.000033901 0.000005221 0.000045645 0.000040387 0.000032180 -0.000036453 0.000010276 -0.000092340 -0.000012621 0.000068597 0.000009546 -0.000030927 -0.000041993 -0.000009098 -0.000022004 -0.000017291 -0.000001341 -0.000039981 -0.000000580 -0.000000446 0.000023409 0.000008419 0.000003965 -0.000018457 -0.000022539 0.000004009 0.000002561 -0.000007671 -0.000004816 -0.000024694 -0.000019509 0.000003574 0.000013292 0.000004365 -0.000002278 -0.000006797 0.000011752 0.000008251 -0.000012304 -0.000006737 0.000002806 -0.000005458 -0.000014968 0.000019390 -0.000007100 0.000011329 -0.000006635 0.000014253 0.000001446 -0.000000401 0.000001503 0.000002313 -0.000002096 0.000075787 0.000048556 -0.000037295 0.000033281 -0.000039737 -0.000081799 -0.000005628 0.000006406 0.000007546 0.000001179 0.000011402 0.000001258 158.13509999999997 AuxInfo=1/0/N:7,13,12,10,11,9,8,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:26NC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s4;s5;s6s9;s5;s8;s11s12;s3;s6;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000066325 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:7,13,12,10,11,9,8,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:26NC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s4;s5;s6s9;s5;s8;s11s12;s3;s6;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15839.inp" -scrdir="/scratch/" chk=000066325-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 000066325 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 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 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 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 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| 0.000272 0.000061 0.026302 0.007602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.553842e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 736.6400443738 156 364 156 46 46 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 26 26 26 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 0 158.13509999999997 AuxInfo=1/0/N:7,13,12,10,11,9,8,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:26NC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s4;s5;s6s9;s5;s8;s11s12;s3;s6;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470446 0.000000 1.491279 1.537875 0.000000 3.104551 1.450353 2.587102 0.000000 4.454836 2.504519 3.914381 1.451133 0.000000 3.538241 1.400784 2.562571 2.453699 2.835967 0.000000 2.532686 2.594635 1.550053 3.931165 5.085910 2.923387 0.000000 3.101612 2.530700 2.990894 1.436840 2.477986 3.786619 4.515524 0.000000 5.117945 2.870211 4.407742 2.493427 1.434132 2.448188 5.233278 3.790991 0.000000 4.751296 2.473906 3.888824 2.853067 2.451808 1.430320 4.344886 4.288930 1.393264 0.000000 5.441921 3.813478 5.079135 2.492771 1.435089 4.270934 6.377317 2.835922 2.496702 3.766516 0.000000 4.392742 3.804683 4.387244 2.466872 2.843640 4.920092 5.907002 1.397122 4.277756 5.120073 2.445285 0.000000 5.425267 4.316023 5.272224 2.866176 2.462428 5.121807 6.721618 2.456587 3.773625 4.914165 1.395499 1.430739 0.000000 2.094628 2.143404 1.111276 2.768317 4.142903 3.296638 2.152340 2.792149 4.837901 4.507250 5.133006 4.107615 5.125119 0.000000 3.778916 2.165255 2.770223 3.452484 3.929503 1.094091 2.515600 4.688111 3.423277 2.173653 5.364452 5.907594 6.196339 3.596785 0.000000 2.826162 2.914978 2.209976 4.328064 5.341567 2.872618 1.106025 5.078808 5.283805 4.236561 6.699099 6.462996 7.173972 3.092111 2.209614 0.000000 2.766405 3.531026 2.180585 4.744270 6.009161 4.017756 1.106179 5.069977 6.279545 5.442487 7.226254 6.445261 7.414345 2.461911 3.601972 1.783592 0.000000 3.496231 2.867408 2.217322 4.182564 5.179512 2.918897 1.106160 4.897652 5.178168 4.222668 6.489657 6.238476 6.936675 2.519310 2.418154 1.796666 1.786900 0.000000 2.462224 2.749304 2.598941 2.180420 3.463568 4.137389 4.112974 1.093150 4.667283 4.928673 3.927735 2.167182 3.450029 2.249095 4.862495 4.762024 4.454605 4.632698 0.000000 6.183161 3.966928 5.504376 3.482657 2.187604 3.448908 6.295832 4.663147 1.096737 2.169206 2.717974 4.906998 4.108756 5.909850 4.332918 6.301945 7.354728 6.185953 5.616841 0.000000 5.632224 3.453297 4.749352 3.948510 3.449451 2.187254 4.932533 5.384544 2.164700 1.095653 4.658084 6.191415 5.892205 5.420297 2.485988 4.665818 6.036929 4.702081 6.006193 2.507816 0.000000 6.450640 4.685679 6.048232 3.479690 2.184192 4.898239 7.263360 3.932771 2.711378 4.098959 1.096889 3.445871 2.168780 6.149053 5.969190 7.515207 8.168153 7.305656 5.024393 2.469855 4.806263 0.000000 1.026845 3.393456 2.118812 4.069751 5.454017 4.404009 2.718313 3.899764 6.122883 5.690520 6.404635 5.138617 6.283136 2.479643 4.478436 3.046879 2.527052 3.746485 3.067048 7.195623 6.526171 7.433993 0.000000 1.026141 2.636423 2.116289 3.287040 4.445442 3.436563 2.945546 3.511242 4.952939 4.538565 5.467499 4.725434 5.590201 2.970482 3.649647 2.853813 3.327321 3.934107 3.097891 5.968704 5.342487 6.397906 1.700179 0.000000 4.842866 4.690798 5.015503 3.458448 3.939463 5.899342 6.541953 2.163036 5.373571 6.192061 3.432611 1.095900 2.189095 4.601369 6.839801 7.161194 6.933993 6.929947 2.498308 5.984252 7.270579 4.345753 5.431708 5.259728 0.000000 6.425248 5.411791 6.337686 3.961911 3.457684 6.191911 7.800705 3.443356 4.660914 5.889504 2.166659 2.192538 1.095811 6.136793 7.273035 8.264728 8.465214 8.009030 4.348714 4.810820 6.817344 2.505931 7.245310 6.585513 2.515347 0.000000 C12H13N 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 0 158.13509999999997 AuxInfo=1/0/N:7,13,12,10,11,9,8,6,3,5,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3/rA:26NC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s4;s2;s3;s4;s5;s6s9;s5;s8;s11s12;s3;s6;s7;s7;s7;s8;s9;s10;s11;s1;s1;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2781892 0.6760326 0.4636946 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= 27807 LenC2= 5199 LenP2D= 18108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.15D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -518.902405789465 -518.980858330983 -0.078452541517 -519.114297339860 -0.133439008878 -519.117159178043 -0.002861838183 -519.119775553549 -0.002616375506 -519.119965494359 -0.000189940809 -519.119992568716 -0.000027074358 -519.119995399501 -0.000002830785 -519.119882945944 0.000112453557 -519.119883130759 -0.000000184815 -519.119883073315 0.000000057444 -519.119883214678 -0.000000141362 -519.119883217032 -0.000000002354 -519.119883217390 -0.000000000358 -519.119883217440 -0.000000000049 -519.119883217445 -0.000000000006 -519.119883217 16 5.163419350081e+02 -2.678790896612e+03 9.066890340123e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 402653184 MDV= 327571062 LenX= 327571062 LenY= 327546285 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= 12246 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930947. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 6.25D-15 1.23D-09 XBig12= 4.11D+02 9.96D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.25D-15 1.23D-09 XBig12= 9.45D+01 1.81D+00. 78 vectors produced by pass 2 Test12= 6.25D-15 1.23D-09 XBig12= 4.43D-01 6.70D-02. 78 vectors produced by pass 3 Test12= 6.25D-15 1.23D-09 XBig12= 1.03D-04 1.40D-03. 47 vectors produced by pass 4 Test12= 6.25D-15 1.23D-09 XBig12= 1.55D-08 1.39D-05. 4 vectors produced by pass 5 Test12= 6.25D-15 1.23D-09 XBig12= 1.12D-12 7.73D-08. 2 vectors produced by pass 6 Test12= 6.25D-15 1.23D-09 XBig12= 7.87D-16 3.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.600 -13.113 160.233 1.451 4.696 69.606 343.759 -38.410 347.297 2.215 17.183 110.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.100S 2017-05-30T23:55:24.000+02:00 -13.97186 -9.93491 -9.91029 -9.90983 -9.90869 -9.90177 -9.90074 -9.90016 -9.89988 -9.89913 -9.89799 -9.89196 -9.88583 -0.80834 -0.78213 -0.73824 -0.69911 -0.66651 -0.66177 -0.63490 -0.57376 -0.55075 -0.54369 -0.50592 -0.46197 -0.45066 -0.43831 -0.43068 -0.40088 -0.39396 -0.37690 -0.36846 -0.36501 -0.35559 -0.34330 -0.33799 -0.32925 -0.31675 -0.31058 -0.28694 -0.28368 -0.27610 -0.24503 -0.21578 -0.18818 -0.17613 -0.06474 -0.03522 -0.00320 0.05137 0.07354 0.09835 0.10887 0.11403 0.11988 0.13016 0.13576 0.13901 0.14427 0.15008 0.15771 0.16275 0.17553 0.18078 0.18799 0.19756 0.20616 0.21272 0.23322 0.23639 0.25169 0.25710 0.26761 0.27450 0.27606 0.29340 0.30700 0.32447 0.32834 0.34093 0.34703 0.35212 0.36031 0.36324 0.37006 0.37584 0.38001 0.39170 0.39829 0.40433 0.40920 0.41737 0.42117 0.42986 0.44029 0.44276 0.45932 0.46791 0.49369 0.49775 0.51299 0.52548 0.56643 0.57559 0.59075 0.60300 0.61045 0.61814 0.63745 0.64773 0.66075 0.69400 0.71054 0.73982 0.78377 0.79010 0.81373 0.88213 0.91466 0.92748 0.94924 0.96020 0.96518 0.97428 0.98495 1.00550 1.02169 1.04228 1.04817 1.09040 1.09383 1.12408 1.16066 1.17908 1.21351 1.22107 1.26231 1.28128 1.36593 1.39186 1.43128 1.47671 1.48720 22.29235 22.48220 22.57425 22.58173 22.59480 22.63445 22.66092 22.68355 22.70795 22.74274 22.77609 22.80466 31.47371 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 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 -0.571981 0.348877 -0.234456 0.129298 0.410323 -0.426452 -0.735282 -0.343458 -0.453573 -0.265140 -0.431294 -0.266153 -0.243263 0.218682 0.244514 0.207698 0.214799 0.221256 0.289490 0.236938 0.223335 0.234636 0.266729 0.275447 0.223681 0.225350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.029805 0.348877 -0.015774 0.129298 0.410323 -0.181939 -0.091529 -0.053968 -0.216636 -0.041804 -0.196658 -0.042472 -0.017913 0.00000 -6.08876928e-01 5.98827279e-02 9.00010509e-02 1.78600237e+02 -1.31132252e+01 1.60233417e+02 1.45134994e+00 4.69607207e+00 6.96064346e+01 -11.0928 -0.0010 -0.0007 -0.0005 6.0030 13.1103 66.4317 96.7439 176.3640 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.3002 96.7264 176.3637 181.0057 203.5297 244.7384 289.3998 308.4370 330.9594 391.1965 437.3845 448.7803 471.6314 492.6333 524.1541 558.5919 599.9436 631.6887 659.8056 690.9062 744.4543 785.9389 791.2253 812.1333 822.9023 878.6108 895.9203 918.7659 959.8191 982.2060 985.5440 991.0262 998.2019 1030.9223 1060.3189 1094.6785 1118.1705 1151.1117 1162.3434 1176.2909 1186.4307 1235.0230 1249.7431 1273.5523 1330.8225 1346.5847 1378.9746 1383.1265 1405.6844 1420.1671 1439.9835 1457.6231 1472.9110 1475.6761 1514.4853 1590.2630 1600.9329 1631.7554 1633.0880 2948.7605 2969.8826 3066.0175 3072.8807 3118.0321 3120.3898 3131.9156 3141.7252 3153.0219 3162.0636 3172.6016 3432.4056 3565.2879 3.2510 3.4595 3.8941 3.5965 3.1237 1.1519 1.0836 2.8353 3.8041 2.8745 3.0740 2.9883 3.2861 4.0149 5.7766 4.0408 3.1570 1.6710 3.0586 3.5152 1.3345 4.4802 1.9988 1.5563 3.7998 1.7541 2.1636 1.4250 1.3785 1.4499 1.8515 1.3551 1.9800 2.2872 2.5273 2.5461 1.6979 1.4159 1.7881 1.0973 1.2511 1.9362 1.7556 1.7166 1.5527 1.2337 1.7376 1.4025 2.7711 5.1393 2.4503 2.4684 1.0509 1.0655 3.7961 7.1414 5.0785 1.1051 6.3164 1.0833 1.0354 1.0993 1.1000 1.0861 1.0860 1.0902 1.0929 1.0968 1.0965 1.0963 1.0446 1.0975 0.0084 0.0191 0.0714 0.0694 0.0762 0.0407 0.0535 0.1589 0.2455 0.2592 0.3465 0.3546 0.4307 0.5741 0.9351 0.7429 0.6695 0.3928 0.7845 0.9886 0.4358 1.6305 0.7373 0.6048 1.5160 0.7978 1.0232 0.7087 0.7482 0.8241 1.0596 0.7841 1.1624 1.4322 1.6741 1.7976 1.2508 1.1054 1.4233 0.8946 1.0376 1.7400 1.6156 1.6404 1.6202 1.3180 1.9468 1.5808 3.2260 6.1071 2.9935 3.0899 1.3432 1.3670 5.1300 10.6407 7.6689 1.7336 9.9252 5.5500 5.3804 6.0888 6.1197 6.2213 6.2304 6.3006 6.3555 6.4245 6.4595 6.5013 7.2507 8.2195 0.9503 0.7916 4.7712 0.4550 3.1919 45.8165 0.4544 2.2555 5.7366 3.6349 11.2077 11.4692 0.1671 5.8176 1.8284 10.6850 2.6058 152.1600 22.5405 4.7294 3.9638 6.4899 69.0286 66.2497 3.7243 3.4579 2.3673 0.3024 1.7252 3.3260 4.3049 1.3188 3.7501 8.2777 10.0996 8.9445 9.0664 2.7310 10.3143 2.7535 2.2371 3.2275 3.7273 3.9479 22.3778 17.6007 2.8940 14.0189 5.4255 1.9463 1.7023 0.0180 10.6571 3.9981 13.1806 0.6582 5.9817 46.3161 0.6057 27.4249 28.2571 40.3794 40.9996 0.6784 2.0289 19.8930 26.2463 36.0549 26.5276 12.7821 4.9059 0.5319 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 -0.13 0.14 0.17 0.01 -0.02 0.05 0.02 -0.03 0.04 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.03 0.09 0.07 -0.06 -0.26 0.01 -0.01 0.03 -0.01 -0.01 0.04 -0.01 -0.02 0.10 0.01 0.01 -0.09 0.02 0.00 -0.04 0.01 0.01 -0.11 0.14 -0.16 0.16 -0.01 -0.04 0.11 -0.07 0.03 -0.39 0.10 -0.08 -0.29 0.23 -0.17 -0.33 0.03 -0.02 0.07 -0.01 0.00 0.02 -0.02 -0.03 0.14 0.01 0.02 -0.12 -0.11 0.12 0.17 -0.25 0.27 0.10 0.02 0.00 -0.04 0.02 0.02 -0.17 0.08 0.15 0.16 0.00 0.00 -0.11 0.00 -0.02 0.03 -0.01 0.00 -0.10 -0.01 -0.02 0.06 -0.01 0.00 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