Gaussian 09 GINC-KIMIK2132 CBGUSER 000034341 EM64L-G09RevD.01 2-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 194.16719999999992 0 1 AuxInfo=1/0/N:15,14,11,10,13,9,8,7,6,16,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.1/rA:25N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s8;s9s12;s10;s11s14;s1s12;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21687.inp" -scrdir="/scratch/" chk=000034341.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 000034341 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 3 6 8 7 9 5 6 10 7 11 17 18 12 19 13 20 14 21 15 22 13 16 23 15 24 25 1.1617 1.4122 1.4049 1.4048 1.4048 1.4049 1.4121 1.4048 1.4047 1.405 1.4047 1.0901 1.0901 1.395 1.0894 1.3949 1.088 1.395 1.0881 1.395 1.0881 1.3912 1.4293 1.0873 1.3912 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 2 2 7 5 5 6 4 4 7 2 2 4 3 3 5 2 2 12 3 3 13 4 4 14 5 5 15 8 8 13 9 9 12 10 10 15 11 11 14 2 2 2 3 3 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 14 14 14 15 15 15 6 8 8 7 9 9 6 10 10 7 11 11 4 17 17 5 18 18 12 19 19 13 20 20 14 21 21 15 22 22 13 16 16 12 23 23 15 24 24 14 25 25 119.3015 119.2727 121.4258 119.3076 119.2664 121.426 119.3081 119.2708 121.4211 119.3042 119.2786 121.4173 121.391 119.3131 119.2959 121.3877 119.3063 119.306 120.7311 119.6589 119.61 120.7407 120.5058 118.7535 120.7335 120.527 118.7395 120.7316 120.5269 118.7415 119.9995 120.0016 119.9989 119.9896 119.0971 120.9133 119.9959 119.9696 120.0345 119.9896 119.9653 120.0451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 1 1 16 16 12 12 19 19 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0023 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 6 6 8 8 3 3 8 8 3 3 6 6 2 2 9 9 2 2 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 2 2 19 19 3 3 20 20 4 4 21 21 5 5 22 22 8 8 16 16 10 10 24 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 15 7 9 7 9 4 17 4 17 12 19 12 19 5 18 5 18 13 20 13 20 7 11 7 11 2 17 2 17 14 21 14 21 3 18 3 18 15 22 15 22 13 16 13 16 12 23 12 23 15 24 15 24 14 25 14 25 9 23 9 23 11 25 11 25 -0.0047 -179.9953 180.0 0.0094 0.0048 180.0 180.0 -0.0048 -0.0095 -179.9939 179.9953 0.0109 0.0 -180.0 179.9904 -0.0096 -0.0095 179.994 -179.9999 0.0036 -0.0046 180.0 179.9953 -0.0001 -0.0001 -179.9953 -180.0 0.0048 -0.0047 -179.9985 179.9952 0.0013 0.0047 -179.9953 180.0 0.0 0.0048 -179.9987 -179.9905 0.006 0.0096 -179.9859 179.994 -0.0015 0.0096 179.9989 -179.9939 -0.0046 0.0048 180.0 179.9987 -0.006 -0.0048 -179.9987 179.9986 0.0047 -0.0095 -179.9986 179.986 -0.0031 0.0 179.9939 -179.9953 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5965 LenP2D= 20621. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 2.99D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01701 0.01982 0.01993 0.02001 0.02002 0.02003 0.02006 0.02024 0.02024 0.02024 0.02086 0.02088 0.02089 0.02090 0.02091 0.02091 0.02168 0.02168 0.02172 0.02172 0.02185 0.02186 0.07663 0.11443 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16013 0.22000 0.22417 0.22546 0.23364 0.23543 0.23889 0.24351 0.24534 0.24699 0.25002 0.34766 0.34805 0.34873 0.34989 0.35032 0.35036 0.35122 0.35253 0.35274 0.37534 0.38469 0.40374 0.40802 0.41290 0.41604 0.41808 0.43859 0.44601 0.44675 0.44821 0.45325 0.45776 0.45793 0.45806 0.46739 0.48010 1.23876 RFO step: Lambda=-2.72757154D-06. 1 2 0.00068523 0.00000072 0.00000065 0.00000001 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 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 2.26250 2.76248 2.67848 2.71360 2.67282 2.72560 2.76273 2.67611 2.72441 2.67883 2.72300 2.07367 2.07364 2.64585 2.07030 2.62003 2.07138 2.62855 2.07209 2.62915 2.07208 2.73724 2.71961 2.06766 2.72024 2.06997 2.07006 2.08166 2.07663 2.12490 2.08015 2.06946 2.13357 2.08031 2.07279 2.13009 2.08064 2.07208 2.13047 2.12103 2.08128 2.08088 2.12259 2.08053 2.08006 2.10906 2.08205 2.09208 2.11776 2.07134 2.09408 2.10895 2.07170 2.10254 2.10921 2.07166 2.10231 2.09736 2.10170 2.08412 2.09610 2.11245 2.07464 2.10131 2.09827 2.08361 2.10204 2.09803 2.08311 3.14906 3.14160 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00114 -0.00047 0.00007 -0.00012 0.00012 -0.00015 -0.00047 0.00008 -0.00015 0.00008 -0.00015 -0.00005 -0.00005 -0.00008 -0.00003 0.00009 -0.00006 0.00007 -0.00005 0.00007 -0.00005 -0.00012 -0.00014 -0.00002 -0.00017 -0.00004 -0.00004 0.00001 0.00005 -0.00006 0.00002 0.00010 -0.00013 0.00003 0.00008 -0.00010 0.00001 0.00009 -0.00010 -0.00003 0.00000 0.00002 -0.00005 0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00009 0.00007 0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00003 0.00020 -0.00017 -0.00002 -0.00002 0.00004 -0.00002 0.00006 -0.00004 -0.00003 0.00006 -0.00003 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00096 -0.00117 0.00014 -0.00034 0.00027 -0.00039 -0.00116 0.00016 -0.00042 0.00017 -0.00041 -0.00015 -0.00017 -0.00015 -0.00008 0.00027 -0.00019 0.00020 -0.00016 0.00021 -0.00016 -0.00037 -0.00032 -0.00008 -0.00043 -0.00013 -0.00014 0.00007 0.00011 -0.00018 0.00012 0.00036 -0.00048 0.00012 0.00025 -0.00037 0.00008 0.00027 -0.00035 -0.00017 0.00003 0.00014 -0.00022 0.00011 0.00011 -0.00008 -0.00008 0.00016 -0.00036 0.00038 -0.00002 -0.00024 0.00046 -0.00022 -0.00024 0.00047 -0.00023 -0.00004 0.00082 -0.00077 0.00001 -0.00024 0.00023 -0.00001 0.00025 -0.00025 -0.00004 0.00027 -0.00023 0.00208 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00097 -0.00117 0.00014 -0.00035 0.00028 -0.00040 -0.00116 0.00017 -0.00043 0.00018 -0.00042 -0.00015 -0.00017 -0.00014 -0.00008 0.00029 -0.00019 0.00021 -0.00016 0.00022 -0.00016 -0.00038 -0.00032 -0.00008 -0.00044 -0.00013 -0.00014 0.00007 0.00011 -0.00018 0.00012 0.00037 -0.00048 0.00012 0.00025 -0.00037 0.00008 0.00028 -0.00036 -0.00017 0.00003 0.00014 -0.00022 0.00011 0.00011 -0.00008 -0.00007 0.00016 -0.00036 0.00039 -0.00003 -0.00024 0.00047 -0.00023 -0.00025 0.00049 -0.00024 -0.00004 0.00081 -0.00077 0.00001 -0.00026 0.00025 -0.00001 0.00024 -0.00024 -0.00004 0.00026 -0.00022 0.00190 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.26153 2.76130 2.67862 2.71325 2.67309 2.72520 2.76156 2.67628 2.72398 2.67900 2.72258 2.07351 2.07347 2.64571 2.07022 2.62032 2.07119 2.62876 2.07193 2.62938 2.07191 2.73685 2.71929 2.06758 2.71980 2.06984 2.06992 2.08173 2.07674 2.12472 2.08027 2.06983 2.13309 2.08043 2.07304 2.12972 2.08072 2.07235 2.13011 2.12086 2.08131 2.08102 2.12237 2.08064 2.08017 2.10897 2.08197 2.09224 2.11740 2.07173 2.09405 2.10871 2.07217 2.10231 2.10896 2.07215 2.10207 2.09732 2.10251 2.08335 2.09611 2.11219 2.07489 2.10130 2.09851 2.08337 2.10200 2.09829 2.08289 3.15096 3.14157 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001143 0.000127 0.006471 0.000685 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.941861e-06 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 2 2 2 3 3 4 4 4 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 3 6 8 7 9 5 6 10 7 11 17 18 12 19 13 20 14 21 15 22 13 16 23 15 24 25 1.1973 1.4618 1.4174 1.436 1.4144 1.4423 1.462 1.4161 1.4417 1.4176 1.4409 1.0973 1.0973 1.4001 1.0956 1.3865 1.0961 1.391 1.0965 1.3913 1.0965 1.4485 1.4392 1.0942 1.4395 1.0954 1.0954 -DE/DX = -0.0011|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 3 3 6 2 2 7 5 5 6 4 4 7 2 2 4 3 3 5 2 2 12 3 3 13 4 4 14 5 5 15 8 8 13 9 9 12 10 10 15 11 11 14 2 2 2 3 3 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 14 14 14 15 15 15 6 8 8 7 9 9 6 10 10 7 11 11 4 17 17 5 18 18 12 19 19 13 20 20 14 21 21 15 22 22 13 16 16 12 23 23 15 24 24 14 25 25 119.2703 118.9819 121.7478 119.1839 118.5714 122.2447 119.1927 118.7618 122.0454 119.2118 118.7212 122.067 121.5259 119.2483 119.2258 121.6154 119.2058 119.1788 120.84 119.2924 119.8676 121.339 118.6791 119.9819 120.8339 118.6994 120.4667 120.8488 118.6975 120.4537 120.17 120.4188 119.4113 120.0977 121.0343 118.868 120.3962 120.2219 119.382 120.4381 120.2083 119.3537 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0 A43 1 16 12 19 -1 180.428 -DE/DX|=|0.0002 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 6 6 8 8 3 3 8 8 3 3 6 6 2 2 9 9 2 2 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 2 2 19 19 3 3 20 20 4 4 21 21 5 5 22 22 8 8 16 16 10 10 24 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 3 3 3 3 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 15 15 15 7 9 7 9 4 17 4 17 12 19 12 19 5 18 5 18 13 20 13 20 7 11 7 11 2 17 2 17 14 21 14 21 3 18 3 18 15 22 15 22 13 16 13 16 12 23 12 23 15 24 15 24 14 25 14 25 9 23 9 23 11 25 11 -0.0002 180.0001 180.0 0.0002 0.0001 180.0 179.9999 -0.0002 -0.0004 180.0 -180.0003 0.0002 0.0 180.0005 -180.0002 0.0002 -0.0001 -180.0003 180.0002 -0.0001 -0.0002 -180.0002 -179.9998 0.0002 0.0001 180.0002 -180.0003 -0.0002 -0.0002 -180.0001 -179.9998 0.0003 0.0002 -180.0003 180.0001 -0.0003 0.0 179.9997 180.0 -0.0003 0.0004 180.0004 -180.0 0.0 0.0001 -180.0003 180.0003 -0.0001 0.0001 180.0002 -180.0 0.0001 -0.0002 -180.0001 -179.9999 0.0002 -0.0003 180.0001 -180.0002 0.0002 0.0002 -179.9999 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.16719999999992 AuxInfo=1/0/N:15,14,11,10,13,9,8,7,6,16,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.1/rA:25N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s8;s9s12;s10;s11s14;s1s12;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.850696 0.000000 5.399360 1.412210 0.000000 7.242488 2.450175 2.827979 0.000000 7.620850 2.828022 2.450189 1.412111 0.000000 5.932714 1.404918 2.431075 1.404817 2.430985 0.000000 6.804102 2.431063 1.404817 2.431075 1.404979 2.787438 0.000000 3.503407 1.404806 2.430621 3.739239 4.232761 2.450583 3.710881 0.000000 4.833935 2.430617 1.404892 4.232803 3.739373 3.710958 2.450573 2.785925 0.000000 8.374326 3.739151 4.232645 1.404733 2.430449 2.450375 3.710848 4.900958 5.637503 0.000000 9.012407 4.232705 3.739139 2.430559 1.404749 3.710806 2.450484 5.637477 4.901057 2.785938 0.000000 2.590969 2.433611 2.808392 4.883775 5.080939 3.724761 4.213151 1.395025 2.412700 6.148796 6.456262 0.000000 3.500423 2.808481 2.433691 5.080997 4.883868 4.213341 3.724688 2.412931 1.394896 6.456331 6.148843 1.391195 0.000000 9.648509 4.883742 5.080865 2.433578 2.808280 3.724593 4.213201 6.148841 6.456375 1.395026 2.412838 7.317319 7.448449 0.000000 9.931501 5.080967 4.883761 2.808429 2.433583 4.213188 3.724729 6.456379 6.148965 2.412902 1.395042 7.448439 7.317418 1.391208 0.000000 1.161681 3.738280 4.237679 6.161912 6.477062 4.896557 5.642427 2.446007 3.720182 7.346925 7.863521 1.429288 2.442670 8.584902 8.810519 0.000000 5.923291 2.159058 3.417108 2.158781 3.416879 1.090051 3.877489 2.682558 4.586455 2.682022 4.586133 4.072544 4.847366 4.072026 4.846930 5.013032 0.000000 7.406985 3.417063 2.158916 3.417063 2.159058 3.877517 1.090079 4.586327 2.682406 4.586290 2.682304 4.847043 4.072280 4.847094 4.072322 6.256057 4.967568 0.000000 3.479481 2.162160 3.418521 4.088951 4.871403 2.688257 4.589690 1.089421 3.875328 5.027775 6.253819 2.152847 3.397354 6.372176 6.892922 2.663881 2.458148 5.541125 0.000000 5.634766 3.422865 2.170128 4.882610 4.102926 4.597048 2.702342 3.873786 1.088044 6.265512 5.043266 3.389953 2.142368 6.906488 6.387322 4.583342 5.546955 2.474085 4.963137 0.000000 8.391065 4.103010 4.882751 2.170263 3.422888 2.702480 4.597180 5.043488 6.265791 1.088108 3.873858 6.387495 6.906767 2.142385 3.390081 7.448072 2.473999 5.547018 4.932146 7.007365 0.000000 9.495618 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-0.68664 0.00058 1.14764 -0.18520 -0.00057 -0.00913 -0.00042 0.28375 0.00010 0.64509 -0.21151 -2.31264 0.00782 -1.32985 -1.30480 -1.47734 0.77924 -0.12820 0.27487 -0.00119 0.15829 -0.56070 0.07514 0.95448 -0.82769 0.35579 -0.57446 -0.22848 -0.89542 0.57697 0.82184 -0.37704 -0.68045 0.08603 -0.15518 -0.76359 0.60644 -0.98191 -0.04429 0.27265 -2.48828 0.85226 -0.98424 -2.34241 1.58793 -0.02060 0.23165 -0.18394 0.22265 0.92254 2.48635 -0.03936 0.03621 0.07160 -0.08672 0.00181 0.07857 -0.01075 0.00238 0.00370 -0.03748 0.07000 0.02654 -0.06917 -0.00779 -0.00900 -0.00168 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.16036 0.82967 0.94658 0.74715 1.05170 0.85496 0.83220 0.15875 0.19880 0.21912 1.17425 0.81371 0.75687 0.38668 0.94200 0.93193 0.78371 -0.08867 -0.31452 0.20411 1.17426 0.81373 0.75844 0.38935 0.94620 0.92941 0.77827 -0.08838 -0.33001 0.20028 1.17427 0.81373 0.75857 0.38958 0.94453 0.93093 0.77816 -0.08627 -0.31509 0.20141 1.17427 0.81372 0.75889 0.39247 0.94575 0.93076 0.77575 -0.08274 -0.31794 0.20050 1.17432 0.81386 0.74899 0.59780 0.92872 0.94444 0.75830 0.20229 0.23187 0.24559 1.17432 0.81385 0.74824 0.59585 0.92760 0.94341 0.76191 0.20501 0.22686 0.24825 1.17434 0.81383 0.75183 0.60030 0.92448 0.95358 0.75024 0.14620 0.23645 0.22792 1.17434 0.81396 0.75321 0.54654 0.92698 0.94907 0.75500 0.07272 0.19455 0.24048 1.17434 0.81398 0.75340 0.54228 0.92744 0.94625 0.75800 0.07034 0.20071 0.24262 1.17434 0.81398 0.75324 0.54143 0.92439 0.94856 0.75938 0.06046 0.20936 0.24346 1.17424 0.81400 0.75583 0.35946 0.88911 0.94287 0.83010 -0.11645 -0.29278 0.21503 1.17433 0.81398 0.75078 0.56560 0.95163 0.92160 0.76263 0.17560 0.07642 0.23529 1.17437 0.81410 0.75558 0.51820 0.94255 0.93233 0.75339 0.09420 0.02166 0.24072 1.17437 0.81410 0.75587 0.51874 0.94892 0.92669 0.75176 0.13658 -0.02207 0.24020 1.17454 0.81353 0.78441 0.30834 0.94377 0.82169 0.80131 0.17253 0.25281 0.20489 0.51846 0.22973 0.51855 0.23057 0.51671 0.21293 0.51885 0.22834 0.51972 0.23098 0.51973 0.23180 0.51682 0.21878 0.51986 0.24056 0.51988 0.24075 -5.3992 -1.4636 -0.0001 5.5941 -110.4860 -78.7108 -96.9824 -9.3847 -0.0026 -0.0014 -15.0929 16.6823 -1.5894 -9.3847 -0.0026 -0.0014 -247.1326 -5.0538 -0.0022 -11.0472 -53.7275 -0.0111 12.2522 1.6485 -0.0003 -0.0018 -5749.9520 -740.9894 -106.5295 -330.3228 -0.1028 -21.3721 -0.0039 0.0099 0.0056 -917.2681 -886.4111 -175.7411 -0.0280 -0.0010 9.9120 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.16719999999992 AuxInfo=1/0/N:15,14,11,10,13,9,8,7,6,16,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.1/rA:25N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s8;s9s12;s10;s11s14;s1s12;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.936126 0.000000 5.499112 1.461841 0.000000 7.351894 2.472555 2.873412 0.000000 7.740535 2.871152 2.472273 1.461974 0.000000 6.032585 1.417392 2.484372 1.416137 2.482426 0.000000 6.913421 2.480703 1.414393 2.483901 1.417574 2.844525 0.000000 3.559552 1.435974 2.496644 3.792692 4.306762 2.492576 3.783144 0.000000 4.901309 2.496803 1.442325 4.315118 3.802398 3.789133 2.501530 2.847435 0.000000 8.524160 3.800697 4.314592 1.441696 2.498839 2.500096 3.789972 4.992670 5.756581 0.000000 9.169614 4.311612 3.799133 2.497674 1.440949 3.787410 2.500956 5.747432 5.002486 2.848120 0.000000 2.636396 2.466524 2.863073 4.939076 5.147769 3.768713 4.277211 1.400122 2.456536 6.242801 6.562613 0.000000 3.574452 2.864288 2.466312 5.149737 4.938579 4.281438 3.765841 2.469191 1.386461 6.565538 6.241051 1.448482 0.000000 9.788741 4.936067 5.145514 2.463528 2.859427 3.765593 4.276757 6.232155 6.562484 1.390968 2.457033 7.402570 7.542628 0.000000 10.079088 5.143652 4.935597 2.858259 2.463334 4.274158 3.766972 6.552410 6.242024 2.456242 1.391289 7.540882 7.401889 1.439487 0.000000 1.197261 3.785289 4.302046 6.231876 6.557939 4.956709 5.716290 2.464132 3.760782 7.456801 7.982614 1.439153 2.493319 8.685182 8.918082 0.000000 6.025464 2.175553 3.479138 2.174181 3.477444 1.097338 3.941862 2.721931 4.669330 2.729698 4.668612 4.116166 4.924356 4.114238 4.916797 5.075123 0.000000 7.518790 3.475752 2.172386 3.478383 2.174946 3.941847 1.097322 4.665532 2.731960 4.670557 2.730272 4.919950 4.112667 4.918780 4.115174 6.335538 5.039184 0.000000 3.542904 2.191274 3.489397 4.141140 4.951366 2.729257 4.666974 1.095554 3.942957 5.117311 6.366595 2.165259 3.463907 6.454229 6.993240 2.690158 2.498091 5.624942 0.000000 5.720980 3.486784 2.190712 4.955659 4.146268 4.669636 2.733077 3.943560 1.096127 6.371967 5.122970 3.454041 2.154687 6.999365 6.460036 4.645761 5.626389 2.504010 5.039083 0.000000 8.518708 4.143127 4.953961 2.190677 3.488680 2.730084 4.669562 5.110641 6.369810 1.096501 3.944621 6.457985 7.001130 2.164203 3.455272 7.535579 2.499533 5.626851 4.997624 7.102255 0.000000 9.633131 4.950555 4.140725 3.487715 2.189982 4.667320 2.730597 6.362007 5.120806 3.944616 1.096496 6.997496 6.455329 3.455795 2.164349 8.436053 5.625104 2.499870 7.097760 5.003880 5.041116 0.000000 3.529055 3.958104 3.464144 6.222732 5.920020 5.375387 4.662251 3.447832 2.164174 7.646160 7.162192 2.196729 1.094159 8.590876 8.377215 2.699686 5.997682 4.828068 4.351511 2.498348 8.095071 7.270318 0.000000 10.684762 5.914372 6.217852 3.458455 3.954652 4.657205 5.372072 7.148830 7.642712 2.160671 3.439705 8.374431 8.589521 1.095381 2.195272 9.612507 4.822743 5.995070 7.263441 8.094280 2.498296 4.349278 9.648250 0.000000 11.146463 6.215818 5.913414 3.953536 3.458081 5.369521 4.658295 7.632774 7.158794 3.438885 2.160853 8.587466 8.373214 2.195000 1.095427 9.978218 5.993182 4.823310 8.088212 7.269358 4.348779 2.498198 9.314608 2.513890 0.000000 1.8011396 0.2722351 0.2364905 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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5934 LenP2D= 20468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.24D-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= 173 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -630.695736973780 -630.759204185801 -0.063467212021 -630.796020907460 -0.036816721659 -630.461993896587 0.334027010873 -630.847681152728 -0.385687256141 -630.877814175919 -0.030133023191 -630.878808815419 -0.000994639501 -630.878971784313 -0.000162968893 -630.878990185356 -0.000018401043 -630.878992509144 -0.000002323788 -630.879103274173 -0.000110765029 -630.879103446211 -0.000000172039 -630.879103359348 0.000000086863 -630.879103520005 -0.000000160657 -630.879103537439 -0.000000017434 -630.879103537985 -0.000000000546 -630.879103538032 -0.000000000048 -630.879103538066 -0.000000000034 -630.879103538058 0.000000000008 -630.879103538 19 6.286527001678e+02 -3.283998477268e+03 1.114825122014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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. -2.12420814e+00 -5.75820135e-01 -4.66137954e-05 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.070425259 0.028202347 0.000012635 -0.007085388 0.024149905 -0.000020696 -0.019026625 -0.022666369 0.000017401 0.016748673 0.021568772 0.000001053 0.009502639 -0.025412053 -0.000007308 0.001356476 0.007865344 0.000006421 0.000400664 -0.006899220 0.000002360 0.016477298 0.011634705 0.000021270 0.027871580 -0.010539635 -0.000017312 -0.025550626 0.014290662 -0.000008444 -0.028121050 -0.006553159 -0.000004385 0.005649711 0.033779112 -0.000008179 -0.012867979 -0.043404441 0.000017106 0.008592210 0.031600638 0.000003863 -0.000366590 -0.032705603 0.000011766 -0.061549446 -0.023938698 -0.000016519 0.000563563 0.004521650 -0.000003233 -0.000565545 -0.004401634 0.000002039 0.000576665 0.003870744 -0.000005080 -0.002500235 -0.004640689 -0.000000759 0.003130456 0.005018918 0.000002200 0.001672203 -0.005679800 0.000000564 0.004880636 -0.001153405 -0.000001542 -0.004594740 0.004350670 -0.000002614 -0.005619808 -0.002858760 -0.000002609 0.070425259 0.017059804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -630.888395718189 -630.894041445332 -0.005645727143 -630.894100659135 -0.000059213803 -630.894134724227 -0.000034065092 -630.894168118674 -0.000033394448 -630.894170274407 -0.000002155733 -630.894283492439 -0.000113218032 -630.894283541968 -0.000000049529 -630.894283575891 -0.000000033923 -630.894283738520 -0.000000162629 -630.894283760439 -0.000000021919 -630.894283761514 -0.000000001075 -630.894283761673 -0.000000000159 -630.894283761701 -0.000000000028 -630.894283761715 -0.000000000014 -630.894283762 15 6.275603981715e+02 -3.253850754460e+03 1.100408275469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.16045 0.82963 0.95312 0.76730 1.03059 0.84244 0.82786 0.16613 0.21199 0.23252 1.17434 0.81379 0.75279 0.44579 0.92597 0.91190 0.77448 -0.08155 -0.32859 0.21052 1.17435 0.81381 0.75440 0.44951 0.93148 0.90703 0.76815 -0.08407 -0.34123 0.20633 1.17436 0.81380 0.75437 0.45228 0.92975 0.90876 0.76720 -0.08051 -0.33021 0.20793 1.17436 0.81380 0.75482 0.45478 0.92956 0.90996 0.76419 -0.07791 -0.33021 0.20686 1.17435 0.81388 0.74835 0.60867 0.92142 0.93922 0.75687 0.21465 0.22026 0.25091 1.17434 0.81389 0.74751 0.60459 0.92048 0.93838 0.76184 0.21443 0.21641 0.25381 1.17438 0.81386 0.75171 0.61472 0.91349 0.94815 0.74488 0.15087 0.21970 0.23274 1.17438 0.81399 0.75339 0.55264 0.91967 0.94020 0.75409 0.07472 0.18000 0.24417 1.17438 0.81401 0.75356 0.55170 0.91907 0.93676 0.75557 0.07667 0.18673 0.24696 1.17438 0.81401 0.75335 0.55104 0.91257 0.94272 0.75714 0.06867 0.19355 0.24784 1.17430 0.81406 0.75344 0.39714 0.87996 0.92463 0.82309 -0.12194 -0.26899 0.22111 1.17439 0.81401 0.75189 0.57330 0.94967 0.89909 0.75861 0.15483 0.07647 0.23885 1.17442 0.81414 0.75496 0.53630 0.93858 0.91499 0.74921 0.08723 0.02438 0.24438 1.17442 0.81413 0.75532 0.53691 0.94413 0.91023 0.74721 0.12861 -0.01803 0.24375 1.17459 0.81361 0.78659 0.34217 0.93304 0.80659 0.78889 0.15720 0.25235 0.21202 0.51458 0.23545 0.51468 0.23654 0.51323 0.21952 0.51472 0.23735 0.51548 0.23970 0.51550 0.24052 0.51321 0.22888 0.51539 0.25176 0.51542 0.25199 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 N C C C C C C C C C C C C C C C H H H H H H H H H -0.022020 0.400566 0.420246 0.402258 0.399790 -0.648568 -0.645685 -0.564495 -0.407257 -0.415407 -0.415256 0.403192 -0.391112 -0.238574 -0.236681 -0.267067 0.249965 0.248779 0.267247 0.247926 0.244820 0.243982 0.257910 0.232851 0.232589 0.00000 -2.18528739e+00 -5.67220295e-01 3.55867345e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5544 -1.4417 0.0001 5.7385 -111.0913 -78.2687 -97.9834 -9.3764 0.0002 -0.0006 -15.3101 17.5124 -2.2023 -9.3764 0.0002 -0.0006 -260.6123 -5.2643 -0.0032 -12.2710 -54.5223 0.0028 11.8068 1.6299 -0.0003 0.0009 -5942.1766 -766.9749 -108.7324 -340.7157 0.0332 -21.5478 0.0062 0.0253 0.0130 -943.5930 -919.2766 -182.8425 0.0024 0.0083 10.2382 0 -630.8942838 3.444E-9 2.465E-4 -11.3827083,13.0200592,-1.6373509,-6.971156,0.0001671,-0.0004475 C01 [X(C15H9N1)] -2.1852874 -0.5672203 0.0000356 @ -0.001043282 -0.000470740 -0.000000305 0.000076220 -0.000532195 -0.000000789 0.000361525 0.000614023 0.000000269 -0.000293002 -0.000556608 0.000000671 -0.000144196 0.000619914 -0.000000193 0.000014247 0.000213223 -0.000000030 -0.000067406 -0.000274472 0.000000447 -0.000080148 -0.000092237 0.000000688 -0.000301669 -0.000156251 0.000000073 0.000312188 0.000053248 -0.000000341 0.000292426 -0.000142213 -0.000000393 -0.000016971 0.000121525 -0.000000775 0.000198820 0.000192580 0.000000533 -0.000099071 -0.000116705 -0.000000153 -0.000078395 0.000138007 0.000000225 0.000947008 0.000347549 0.000000530 0.000001342 -0.000050387 -0.000000019 0.000008180 0.000053976 -0.000000274 -0.000026023 -0.000020961 -0.000000067 0.000029937 0.000057375 -0.000000175 -0.000051465 -0.000045982 0.000000022 -0.000037383 0.000058098 0.000000145 -0.000034549 -0.000004626 -0.000000165 0.000006463 -0.000064039 0.000000090 0.000025202 0.000057900 -0.000000014 194.16719999999992 AuxInfo=1/0/N:15,14,11,10,13,9,8,7,6,16,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.1/rA:25N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s8;s9s12;s10;s11s14;s1s12;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000034341 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C15H9N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 194.16719999999992 0 1 AuxInfo=1/0/N:15,14,11,10,13,9,8,7,6,16,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.1/rA:25N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s8;s9s12;s10;s11s14;s1s12;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4486.inp" -scrdir="/scratch/" chk=000034341-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 000034341 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 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 0 0 0 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 (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| 0.001044 0.000250 0.009744 0.001375 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.520025e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.9878253139 178 420 178 53 53 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 25 25 25 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 0 194.16719999999992 AuxInfo=1/0/N:15,14,11,10,13,9,8,7,6,16,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.1/rA:25N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s8;s9s12;s10;s11s14;s1s12;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.936126 0.000000 5.499113 1.461840 0.000000 7.351894 2.472556 2.873411 0.000000 7.740536 2.871152 2.472272 1.461973 0.000000 6.032584 1.417392 2.484372 1.416138 2.482426 0.000000 6.913421 2.480703 1.414393 2.483901 1.417574 2.844526 0.000000 3.559551 1.435975 2.496645 3.792692 4.306762 2.492576 3.783145 0.000000 4.901309 2.496803 1.442325 4.315118 3.802399 3.789133 2.501530 2.847435 0.000000 8.524160 3.800697 4.314591 1.441695 2.498839 2.500097 3.789971 4.992670 5.756580 0.000000 9.169614 4.311611 3.799132 2.497674 1.440949 3.787410 2.500955 5.747432 5.002486 2.848119 0.000000 2.636396 2.466524 2.863074 4.939076 5.147769 3.768713 4.277211 1.400122 2.456536 6.242801 6.562613 0.000000 3.574452 2.864288 2.466312 5.149737 4.938579 4.281438 3.765841 2.469191 1.386461 6.565537 6.241050 1.448482 0.000000 9.788741 4.936067 5.145513 2.463528 2.859427 3.765593 4.276757 6.232155 6.562484 1.390968 2.457033 7.402570 7.542628 0.000000 10.079088 5.143652 4.935596 2.858259 2.463334 4.274158 3.766972 6.552410 6.242024 2.456242 1.391289 7.540882 7.401888 1.439487 0.000000 1.197262 3.785289 4.302046 6.231876 6.557938 4.956708 5.716290 2.464132 3.760782 7.456801 7.982614 1.439153 2.493319 8.685181 8.918082 0.000000 6.025464 2.175553 3.479138 2.174181 3.477443 1.097337 3.941862 2.721931 4.669329 2.729699 4.668612 4.116165 4.924356 4.114238 4.916797 5.075122 0.000000 7.518790 3.475752 2.172385 3.478383 2.174946 3.941847 1.097322 4.665532 2.731960 4.670556 2.730272 4.919950 4.112667 4.918780 4.115174 6.335537 5.039184 0.000000 3.542904 2.191273 3.489397 4.141140 4.951365 2.729257 4.666973 1.095554 3.942956 5.117311 6.366595 2.165259 3.463906 6.454228 6.993240 2.690158 2.498091 5.624941 0.000000 5.720980 3.486784 2.190713 4.955659 4.146267 4.669636 2.733077 3.943560 1.096127 6.371967 5.122969 3.454042 2.154687 6.999364 6.460036 4.645761 5.626388 2.504010 5.039083 0.000000 8.518709 4.143127 4.953961 2.190677 3.488679 2.730084 4.669562 5.110641 6.369810 1.096501 3.944620 6.457985 7.001130 2.164202 3.455271 7.535579 2.499534 5.626850 4.997624 7.102255 0.000000 9.633131 4.950555 4.140725 3.487715 2.189982 4.667320 2.730597 6.362007 5.120806 3.944615 1.096496 6.997497 6.455329 3.455795 2.164349 8.436053 5.625104 2.499870 7.097759 5.003880 5.041116 0.000000 3.529055 3.958103 3.464144 6.222732 5.920020 5.375386 4.662251 3.447831 2.164174 7.646160 7.162192 2.196728 1.094159 8.590875 8.377214 2.699686 5.997681 4.828067 4.351511 2.498348 8.095071 7.270318 0.000000 10.684762 5.914372 6.217851 3.458455 3.954652 4.657206 5.372072 7.148830 7.642712 2.160671 3.439705 8.374431 8.589521 1.095381 2.195272 9.612506 4.822744 5.995070 7.263441 8.094280 2.498295 4.349278 9.648250 0.000000 11.146462 6.215817 5.913413 3.953535 3.458081 5.369522 4.658294 7.632774 7.158793 3.438885 2.160853 8.587466 8.373213 2.195000 1.095427 9.978217 5.993181 4.823310 8.088211 7.269357 4.348778 2.498197 9.314607 2.513890 0.000000 C15H9N 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 0 194.16719999999992 AuxInfo=1/0/N:15,14,11,10,13,9,8,7,6,16,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3,15.3,16.1/rA:25N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;s2;;s4;s2s4;s3s5;s2;s3;s4;s5;s8;s9s12;s10;s11s14;s1s12;s6;s7;s8;s9;s10;s11;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8011397 0.2722351 0.2364905 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= 6555 NPrTT= 34293 LenC2= 5934 LenP2D= 20468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 3.24D-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= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -630.730143211966 -630.785760901740 -0.055617689774 -630.794116162673 -0.008355260932 -630.558880929506 0.235235233167 -630.874512058613 -0.315631129107 -630.893146571703 -0.018634513090 -630.894030853403 -0.000884281699 -630.894134994544 -0.000104141141 -630.894158899176 -0.000023904633 -630.894161755326 -0.000002856150 -630.894284751518 -0.000122996191 -630.894284863969 -0.000000112452 -630.894284839905 0.000000024065 -630.894285008646 -0.000000168741 -630.894285042983 -0.000000034337 -630.894285043794 -0.000000000811 -630.894285043837 -0.000000000043 -630.894285043846 -0.000000000009 -630.894285043844 0.000000000001 -630.894285044 19 6.275604093878e+02 -3.253850843232e+03 1.100408323487e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781496. 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.49D-15 1.28D-09 XBig12= 1.32D+03 2.44D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.49D-15 1.28D-09 XBig12= 2.39D+02 4.06D+00. 75 vectors produced by pass 2 Test12= 8.49D-15 1.28D-09 XBig12= 1.63D+00 1.92D-01. 75 vectors produced by pass 3 Test12= 8.49D-15 1.28D-09 XBig12= 9.83D-04 3.26D-03. 63 vectors produced by pass 4 Test12= 8.49D-15 1.28D-09 XBig12= 2.63D-07 1.07D-04. 13 vectors produced by pass 5 Test12= 8.49D-15 1.28D-09 XBig12= 2.98D-11 7.29D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.28D-09 XBig12= 5.74D-15 8.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 378 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.585 -2.362 161.838 0.003 0.003 62.025 771.294 -11.338 389.121 0.006 0.009 92.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.500S Tue May 2 05:00:20 2017 -14.01778 -9.95867 -9.95047 -9.93929 -9.93828 -9.93664 -9.93579 -9.93544 -9.93178 -9.92816 -9.92610 -9.92427 -9.92338 -9.92288 -9.92223 -9.92203 -0.83968 -0.82100 -0.79404 -0.75194 -0.73183 -0.70439 -0.69494 -0.65933 -0.61593 -0.58450 -0.56248 -0.55498 -0.52704 -0.49531 -0.47434 -0.45409 -0.43485 -0.42277 -0.42101 -0.40132 -0.38698 -0.38579 -0.37976 -0.37253 -0.36143 -0.35365 -0.32979 -0.32102 -0.31863 -0.30646 -0.30186 -0.29602 -0.28736 -0.27855 -0.24929 -0.23686 -0.19578 -0.11376 -0.07515 -0.05292 -0.02275 -0.01590 -0.01519 0.04462 0.07188 0.09140 0.09156 0.09407 0.10257 0.10543 0.11249 0.11741 0.12049 0.12603 0.14722 0.17363 0.18306 0.18758 0.19952 0.21053 0.21862 0.22542 0.23104 0.23689 0.24006 0.25879 0.26058 0.26918 0.27556 0.27690 0.29072 0.29949 0.30408 0.31561 0.32736 0.33502 0.33623 0.34273 0.34616 0.35041 0.35186 0.35921 0.35948 0.37320 0.37889 0.38452 0.39037 0.39191 0.39844 0.40903 0.40969 0.41433 0.42615 0.43390 0.45252 0.45313 0.46335 0.46639 0.47471 0.49090 0.49286 0.53037 0.53562 0.53935 0.54848 0.55733 0.56580 0.60535 0.61878 0.62734 0.64274 0.64894 0.66542 0.67941 0.72953 0.73484 0.76418 0.79307 0.81670 0.81931 0.83973 0.87055 0.91588 0.92366 0.93668 0.96186 0.97326 0.97616 0.99503 1.00788 1.03241 1.05446 1.07941 1.08708 1.13687 1.15022 1.17152 1.18253 1.23470 1.27836 1.32511 1.34302 1.37213 1.38326 1.40971 1.44974 22.22870 22.41393 22.47202 22.52765 22.55202 22.56138 22.61340 22.63345 22.66342 22.69737 22.72018 22.73625 22.75891 22.76889 22.78227 31.48157 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 N C C C C C C C C C C C C C C C H H H H H H H H H -0.022019 0.400565 0.420250 0.402264 0.399789 -0.648570 -0.645686 -0.564498 -0.407257 -0.415407 -0.415259 0.403199 -0.391114 -0.238576 -0.236679 -0.267069 0.249964 0.248778 0.267247 0.247926 0.244820 0.243982 0.257910 0.232852 0.232589 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C C C C C C C C C C C C C C C -0.022019 0.400565 0.420250 0.402264 0.399789 -0.398606 -0.396908 -0.297251 -0.159331 -0.170587 -0.171277 0.403199 -0.133204 -0.005724 -0.004091 -0.267069 0.00000 2.18183540e+00 5.80374626e-01 3.55881076e-05 3.53585185e+02 -2.36241205e+00 1.61837648e+02 2.67985965e-03 3.05417134e-03 6.20247305e+01 -6.9777 -2.4785 -0.0006 0.0002 0.0007 7.5467 60.3828 109.9717 115.8341 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.3712 109.9713 115.8312 152.2903 236.2239 246.9973 279.0191 330.2867 378.1572 381.7122 461.8473 473.0807 475.2637 476.1443 549.5227 550.5541 562.9212 617.8370 644.2143 648.2962 735.3146 749.0333 756.3041 760.3822 794.1575 819.9857 828.8393 859.3986 889.7763 900.4363 923.2212 947.1260 953.7240 972.4684 983.9280 994.6820 1014.4881 1113.1457 1157.7216 1162.9204 1174.2584 1189.1602 1203.0100 1274.7752 1284.1638 1288.1714 1298.9892 1354.8849 1396.4556 1426.6326 1431.2767 1439.7620 1457.6027 1482.7585 1541.3496 1562.1915 1586.0231 1631.0344 1636.8478 2169.6763 3119.7472 3122.6682 3123.2036 3128.1074 3132.5646 3145.1432 3145.9144 3164.4428 3167.2355 6.8750 4.2931 9.3076 5.4252 5.2613 4.8362 4.6237 8.7060 3.3112 5.1249 5.3442 2.4785 6.6151 2.7512 7.9932 3.8439 6.6767 6.6162 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