Gaussian 09 GINC-KIMIK2075 CBGUSER 000149602 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.21749999999992 1 1 AuxInfo=1/0/N:9,10,15,16,8,11,12,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s5;s6;s7;s2s11;s3s12;s9s13;s10s14;s8;s9;s10;s11;s12;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30991.inp" -scrdir="/scratch/" chk=000149602.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149602 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 6 7 13 24 25 14 26 27 6 8 9 7 8 10 11 12 17 15 18 16 19 13 20 14 21 15 16 22 23 1.738 1.7787 1.2843 1.021 1.0211 1.4102 1.0113 1.0114 1.4655 1.3466 1.4619 1.3995 1.4659 1.4054 1.3472 1.4048 1.0891 1.3381 1.0866 1.3945 1.0882 1.4863 1.0872 1.3946 1.0893 1.48 1.3893 1.0842 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 13 13 24 14 14 26 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 4 4 15 5 5 16 6 6 13 7 7 14 2 2 11 3 3 12 9 9 13 10 10 14 1 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 16 16 16 7 24 25 25 26 27 27 8 9 9 8 10 10 4 11 11 5 12 12 5 17 17 15 18 18 16 19 19 13 20 20 14 21 21 11 15 15 12 16 16 13 22 22 14 23 23 103.3058 121.9019 121.9167 116.1814 120.0641 120.0295 119.9056 123.2365 119.4505 117.313 122.1416 119.2965 118.5619 122.9121 117.482 119.6059 123.3023 117.3322 119.3655 125.1017 119.6809 115.2174 121.9831 119.0692 118.9477 120.8713 120.6781 118.4506 120.9752 122.0034 117.0213 120.8374 120.0725 119.0901 120.6864 120.5801 118.7335 120.0617 120.1055 119.8328 119.2518 121.178 119.5702 119.7965 119.3533 120.8502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 7 7 6 6 24 24 25 25 26 26 27 27 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 4 4 1 1 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 2 2 11 11 3 3 12 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 7 7 13 13 13 13 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 11 5 12 11 15 11 15 12 16 12 16 1 11 1 11 5 17 5 17 15 18 15 18 1 12 1 12 4 17 4 17 16 19 16 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 2 15 2 15 3 16 3 16 9 22 9 22 10 23 10 23 -0.0047 179.9952 0.0147 -179.9862 -179.9973 0.0051 -0.0007 -179.9983 0.2005 -179.8656 179.8626 -0.2034 -0.0051 179.9951 179.9958 -0.004 0.0069 -179.9918 -179.994 0.0073 0.0092 179.9985 -179.99 -0.0007 -0.0158 179.9852 -179.9918 0.0091 0.0041 -179.9971 179.9803 -0.0209 -0.014 179.9984 -179.9909 0.0215 179.9907 0.0049 -0.0095 -179.9953 -179.999 -0.0134 0.0001 179.9857 -0.0002 179.9954 -179.9895 0.006 0.0094 -179.9787 179.9973 0.0092 -179.9794 0.0182 0.0071 -179.9953 179.9294 -0.0047 -0.0563 -179.9905 179.9846 -0.0111 -0.0131 179.9913 -179.9341 0.0538 0.0 179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6681 LenP2D= 22190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.58D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01071 0.01254 0.01485 0.01557 0.01557 0.01615 0.01707 0.01776 0.01817 0.01873 0.01896 0.01966 0.01988 0.02023 0.02089 0.02090 0.02091 0.02142 0.02182 0.02199 0.02317 0.02366 0.03222 0.03222 0.13179 0.15977 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16267 0.21090 0.22397 0.22851 0.23401 0.23626 0.24447 0.24856 0.24910 0.25000 0.25108 0.25361 0.27581 0.29679 0.33083 0.34231 0.34857 0.34908 0.35005 0.35044 0.35162 0.35195 0.35289 0.35522 0.35788 0.38160 0.41085 0.41335 0.43301 0.44166 0.44184 0.44759 0.45685 0.45741 0.45836 0.46349 0.46916 0.52716 0.53765 0.58611 0.69320 RFO step: Lambda=-5.37916190D-06. 1 2 0.00098562 0.00000050 0.00000030 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.42004 3.42276 2.59256 1.92581 1.92590 2.59175 1.92580 1.92578 2.73277 2.67515 2.72731 2.73205 2.67593 2.72651 2.64549 2.64466 2.07521 2.61662 2.07082 2.61683 2.07042 2.69980 2.07129 2.70051 2.07049 2.72720 2.72748 2.06952 2.06936 1.81191 2.11462 2.12287 2.04570 2.12130 2.11314 2.04874 2.14664 2.04092 2.09563 2.14659 2.04033 2.09627 2.12528 2.03664 2.12126 2.12484 2.03410 2.12424 2.21111 2.03672 2.03535 2.13156 2.06078 2.09084 2.13036 2.06354 2.08929 2.09713 2.10033 2.08573 2.09455 2.10282 2.08581 2.10839 2.09381 2.08099 2.10767 2.09439 2.08113 2.09452 2.10241 2.08625 2.09576 2.10140 2.08603 -0.00002 3.14158 0.00001 -3.14156 3.14159 0.00004 0.00000 -3.14156 -0.00006 3.14152 -3.14155 0.00003 0.00000 3.14159 3.14159 -0.00001 0.00002 3.14159 -3.14157 -0.00001 0.00001 3.14158 -3.14158 -0.00001 0.00000 3.14158 -3.14155 0.00003 -0.00002 -3.14159 3.14152 -0.00004 -0.00005 3.14156 3.14158 0.00001 3.14158 0.00001 -0.00001 -3.14158 -3.14158 0.00000 0.00003 -3.14157 -0.00001 3.14157 -3.14158 0.00000 0.00003 -3.14159 -3.14159 -0.00002 -3.14154 0.00001 0.00003 3.14159 3.14152 -0.00005 -0.00006 3.14154 3.14155 -0.00002 -0.00001 -3.14158 -3.14155 0.00006 0.00003 -3.14154 0.00016 -0.00015 -0.00054 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00038 -0.00001 -0.00023 -0.00031 -0.00020 0.00000 -0.00040 -0.00009 -0.00009 -0.00024 -0.00014 -0.00020 -0.00002 -0.00058 -0.00024 -0.00063 -0.00001 -0.00009 -0.00030 -0.00014 -0.00006 -0.00012 -0.00020 -0.00015 0.00035 0.00003 0.00000 -0.00003 0.00013 0.00003 -0.00017 0.00016 0.00006 -0.00022 -0.00002 -0.00031 0.00033 0.00003 0.00012 -0.00015 -0.00019 0.00003 0.00016 -0.00032 0.00032 0.00000 -0.00009 -0.00003 0.00012 -0.00032 0.00032 0.00001 0.00012 -0.00005 -0.00007 -0.00023 0.00006 0.00017 -0.00001 -0.00008 0.00009 0.00011 -0.00004 -0.00007 -0.00003 0.00009 -0.00006 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 0.00000 0.00000 0.00000 0.00015 0.00002 0.00013 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00010 0.00011 0.00002 0.00003 0.00000 0.00008 0.00002 -0.00004 -0.00001 0.00002 -0.00003 -0.00009 0.00000 0.00024 -0.00005 -0.00002 -0.00002 0.00008 0.00002 -0.00004 -0.00001 0.00002 -0.00008 -0.00008 0.00016 0.00006 0.00006 -0.00013 -0.00006 0.00009 -0.00003 0.00006 -0.00011 0.00005 0.00003 -0.00009 0.00006 -0.00007 0.00004 0.00003 0.00002 -0.00018 0.00015 -0.00005 0.00011 -0.00006 0.00006 -0.00010 0.00004 -0.00013 -0.00006 0.00020 0.00005 0.00001 -0.00006 0.00002 -0.00007 0.00004 0.00007 0.00000 -0.00007 -0.00001 -0.00008 0.00010 0.00002 0.00008 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00080 -0.00044 -0.00048 -0.00008 -0.00006 -0.00009 -0.00002 -0.00008 -0.00115 0.00025 -0.00060 -0.00056 -0.00055 0.00019 -0.00056 -0.00023 -0.00027 -0.00025 -0.00041 -0.00046 -0.00003 -0.00163 -0.00071 -0.00135 -0.00001 -0.00024 -0.00051 -0.00040 -0.00016 -0.00033 -0.00133 -0.00101 0.00234 0.00027 0.00004 -0.00032 0.00053 0.00014 -0.00067 0.00063 0.00026 -0.00089 -0.00008 -0.00135 0.00142 0.00004 0.00052 -0.00056 -0.00079 -0.00014 0.00094 -0.00135 0.00167 -0.00033 -0.00023 -0.00044 0.00067 -0.00155 0.00171 -0.00016 0.00046 -0.00015 -0.00031 -0.00089 0.00022 0.00067 0.00006 -0.00026 0.00020 0.00066 -0.00025 -0.00041 -0.00013 0.00061 -0.00048 0.00002 0.00001 -0.00002 -0.00005 0.00003 -0.00003 0.00002 -0.00004 0.00004 0.00007 -0.00006 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00006 -0.00002 0.00003 -0.00001 0.00009 0.00004 0.00006 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00005 -0.00003 -0.00001 0.00001 -0.00008 -0.00001 -0.00005 0.00001 0.00007 0.00004 0.00005 0.00002 0.00007 0.00004 0.00001 -0.00002 -0.00003 -0.00005 0.00000 -0.00002 0.00095 -0.00042 -0.00035 -0.00010 -0.00008 -0.00006 -0.00002 -0.00008 -0.00125 0.00036 -0.00058 -0.00053 -0.00055 0.00028 -0.00054 -0.00027 -0.00029 -0.00023 -0.00044 -0.00055 -0.00004 -0.00139 -0.00076 -0.00137 -0.00004 -0.00016 -0.00049 -0.00045 -0.00017 -0.00031 -0.00141 -0.00109 0.00250 0.00033 0.00011 -0.00044 0.00047 0.00023 -0.00071 0.00069 0.00015 -0.00084 -0.00004 -0.00144 0.00149 -0.00003 0.00056 -0.00053 -0.00077 -0.00032 0.00109 -0.00140 0.00178 -0.00039 -0.00016 -0.00054 0.00070 -0.00168 0.00165 0.00003 0.00051 -0.00014 -0.00037 -0.00087 0.00015 0.00072 0.00013 -0.00026 0.00013 0.00064 -0.00033 -0.00031 -0.00010 0.00069 -0.00058 0.00002 0.00001 -0.00002 -0.00005 0.00003 -0.00003 0.00002 -0.00004 0.00003 0.00006 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00002 0.00003 -0.00001 0.00008 0.00004 0.00006 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 0.00001 -0.00007 -0.00001 -0.00005 0.00001 0.00007 0.00004 0.00006 0.00002 0.00006 0.00004 0.00001 -0.00002 -0.00003 -0.00006 0.00000 -0.00002 3.42100 3.42234 2.59221 1.92572 1.92582 2.59169 1.92578 1.92569 2.73152 2.67550 2.72673 2.73152 2.67537 2.72678 2.64495 2.64439 2.07492 2.61639 2.07038 2.61628 2.07038 2.69840 2.07053 2.69913 2.07045 2.72703 2.72699 2.06907 2.06919 1.81159 2.11321 2.12178 2.04820 2.12163 2.11325 2.04830 2.14711 2.04115 2.09492 2.14727 2.04049 2.09543 2.12524 2.03520 2.12275 2.12481 2.03466 2.12371 2.21034 2.03641 2.03644 2.13017 2.06256 2.09046 2.13020 2.06300 2.08999 2.09544 2.10197 2.08577 2.09506 2.10268 2.08544 2.10752 2.09396 2.08170 2.10781 2.09412 2.08126 2.09516 2.10208 2.08594 2.09566 2.10208 2.08544 0.00000 -3.14159 0.00000 3.14157 -3.14157 0.00001 0.00002 3.14159 -0.00002 3.14159 3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14158 3.14159 0.00001 0.00001 3.14159 -3.14158 0.00000 0.00000 3.14158 3.14159 -0.00002 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00002 0.00000 -3.14158 0.00000 -3.14158 3.14159 0.00000 -0.00002 3.14158 3.14159 -0.00001 3.14157 0.00000 -0.00002 -3.14159 -3.14159 -0.00002 -0.00001 3.14157 -3.14157 0.00002 0.00000 3.14159 -3.14159 0.00001 0.00002 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000630 0.000147 0.005755 0.000986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.013944e-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 R28 R29 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 6 7 13 24 25 14 26 27 6 8 9 7 8 10 11 12 17 15 18 16 19 13 20 14 21 15 16 22 23 1.8098 1.8112 1.3719 1.0191 1.0191 1.3715 1.0191 1.0191 1.4461 1.4156 1.4432 1.4457 1.416 1.4428 1.3999 1.3995 1.0982 1.3847 1.0958 1.3848 1.0956 1.4287 1.0961 1.429 1.0957 1.4432 1.4433 1.0951 1.0951 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 13 13 24 14 14 26 6 6 8 7 7 8 1 1 4 1 1 5 4 4 5 4 4 15 5 5 16 6 6 13 7 7 14 2 2 11 3 3 12 9 9 13 10 10 14 1 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 16 16 16 7 24 25 25 26 27 27 8 9 9 8 10 10 4 11 11 5 12 12 5 17 17 15 18 18 16 19 19 13 20 20 14 21 21 11 15 15 12 16 16 13 22 22 14 23 23 103.8145 121.159 121.6313 117.2097 121.5415 121.0742 117.3843 122.9934 116.9361 120.0705 122.9903 116.9024 120.1073 121.7697 116.691 121.5393 121.7446 116.5454 121.71 126.6874 116.6957 116.6169 122.1296 118.0739 119.7965 122.0608 118.2319 119.7072 120.1564 120.3399 119.5036 120.0087 120.4829 119.5084 120.8019 119.9664 119.2317 120.7607 119.9996 119.2397 120.0069 120.4595 119.5336 120.0783 120.4012 119.5204 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 7 7 6 6 24 24 25 25 26 26 27 27 8 8 9 9 6 6 9 9 6 6 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 4 4 1 1 5 5 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 2 2 11 11 3 3 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 7 7 13 13 13 13 14 14 14 14 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 11 5 12 11 15 11 15 12 16 12 16 1 11 1 11 5 17 5 17 15 18 15 18 1 12 1 12 4 17 4 17 16 19 16 19 13 20 13 20 14 21 14 21 13 22 13 22 14 23 14 23 2 15 2 15 3 16 3 16 9 22 9 22 10 23 10 -0.0009 -180.0005 0.0008 180.0018 -180.0 0.0022 -0.0003 180.0019 -0.0032 179.996 180.0025 0.0017 0.0 -180.0004 180.0 -0.0004 0.0013 -180.0004 180.0013 -0.0004 0.0007 -180.0005 180.0007 -0.0005 0.0002 -180.0009 180.0026 0.0015 -0.0014 180.0003 -180.0039 -0.0022 -0.0031 179.9982 179.9992 0.0005 -180.0007 0.0003 -0.0003 180.0007 -179.9995 0.0002 0.0015 -179.9988 -0.0004 -180.0015 180.0009 -0.0002 0.0016 180.0004 180.0003 -0.0009 180.0029 0.0007 0.0019 -180.0002 -180.0039 -0.0031 -0.0036 179.9973 -180.0025 -0.0014 -0.0004 180.0007 -179.9976 0.0036 0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.21749999999992 AuxInfo=1/0/N:9,10,15,16,8,11,12,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s5;s6;s7;s2s11;s3s12;s9s13;s10s14;s8;s9;s10;s11;s12;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.051919 0.000000 5.147865 10.078333 0.000000 2.817178 4.120424 6.576056 0.000000 2.802804 6.467644 4.216189 2.496502 0.000000 1.738030 3.625338 6.469559 1.465526 2.992914 0.000000 1.778705 6.381105 3.721216 2.985961 1.399456 2.758173 0.000000 3.165488 5.465072 5.681318 1.346588 1.465942 2.474744 2.508054 0.000000 4.153635 3.596701 7.973360 1.461886 3.797726 2.528166 4.442121 2.399367 0.000000 4.091842 7.806345 3.699640 3.733386 1.405416 4.393029 2.420437 2.468649 4.856516 0.000000 2.645094 2.409764 7.691394 2.431727 4.337643 1.347150 4.028612 3.675693 2.851643 5.734407 0.000000 2.726138 7.662626 2.429775 4.387977 2.420758 4.075920 1.404800 3.782301 5.840249 2.776052 5.267231 0.000000 4.052605 1.284312 8.932424 2.836124 5.205956 2.466775 5.213919 4.180876 2.432390 6.531014 1.486316 6.542519 0.000000 4.041926 8.813503 1.410173 5.188364 2.806031 5.188497 2.434524 4.271182 6.571613 2.408394 6.460929 1.394604 7.631709 0.000000 4.632617 2.402887 9.004860 2.449497 4.938359 2.894660 5.341755 3.634801 1.338145 6.102455 2.552357 6.741863 1.479999 7.627908 0.000000 4.582496 8.876618 2.425738 4.925551 2.435394 5.316682 2.805852 3.759710 6.158142 1.394517 6.657242 2.408911 7.627003 1.389314 7.353784 0.000000 4.253812 6.038152 6.197786 2.109923 2.166911 3.456710 3.444251 1.089082 2.580871 2.613786 4.541347 4.587636 4.778160 4.813242 3.917654 4.006921 0.000000 5.019261 4.488653 8.296251 2.204864 4.084490 3.507246 4.997961 2.619362 1.086608 4.886349 3.937546 6.350167 3.423608 6.886764 2.092580 6.260877 2.324599 0.000000 4.973545 8.148950 4.562598 4.031111 2.172593 4.975940 3.412991 2.684656 4.890256 1.088248 6.274703 3.864083 6.864987 3.384317 6.208018 2.138905 2.363414 4.676811 0.000000 2.795003 2.639196 7.939908 3.439707 5.038618 2.132896 4.453739 4.597271 3.936482 6.442644 1.087204 5.521127 2.204417 6.821892 3.518740 7.215182 5.532030 5.022904 7.093304 0.000000 2.839799 7.890892 2.644276 5.064980 3.410098 4.458780 2.166467 4.669776 6.525516 3.865272 5.484889 1.089284 6.874031 2.146766 7.283940 3.390133 5.558690 7.149660 4.953206 5.524567 0.000000 5.716194 2.673401 10.018093 3.442041 5.889099 3.978433 6.388177 4.512503 2.113874 6.969563 3.535059 7.791899 2.224811 8.628663 1.084248 8.269366 4.602689 2.425499 6.955425 4.411951 8.359435 0.000000 5.669327 9.881088 2.669438 5.859098 3.413523 6.359037 3.892569 4.615759 7.002758 2.147512 7.704329 3.400538 8.618358 2.158712 8.248108 1.086845 4.666506 6.981690 2.445742 8.290305 4.294361 9.114902 0.000000 5.998979 1.021047 10.949214 4.742588 7.185639 4.480145 7.232405 6.057715 3.932671 8.474554 3.357084 8.551953 2.019405 9.651040 2.608835 9.617028 6.489805 4.652095 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6.265982 8.506247 4.536995 7.964332 2.659892 9.239262 2.093285 9.462023 3.374193 6.929870 8.937781 5.492594 8.030963 2.468891 10.517602 3.696668 11.304318 10.475313 0.000000 6.102055 11.083521 1.019077 7.322091 4.845301 7.382116 4.534257 6.237156 8.663355 4.021810 8.683626 3.364802 9.821060 2.088617 9.791129 2.646153 6.646677 8.886900 4.736526 8.948466 3.696429 10.782288 2.450193 11.910926 11.305449 1.741383 0.000000 1.4799382 0.2490015 0.2131404 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6656 LenP2D= 22006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.88D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1008.16279952639 -1008.18874721715 -0.025947690754 -1008.34883981646 -0.160092599312 -1006.98354060707 1.365299209386 -1008.31731067053 -1.333770063461 -1008.43914724686 -0.121836576330 -1008.44280958739 -0.003662340531 -1008.44676980328 -0.003960215887 -1008.44760322375 -0.000833420464 -1008.44763253660 -0.000029312852 -1008.44763329379 -0.000000757193 -1008.44781290987 -0.000179616081 -1008.44781308132 -0.000000171450 -1008.44781283568 0.000000245645 -1008.44781321574 -0.000000380061 -1008.44781323391 -0.000000018169 -1008.44781323457 -0.000000000661 -1008.44781323468 -0.000000000109 -1008.44781323466 0.000000000015 -1008.44781323 19 1.005127827322e+03 -4.541192174684e+03 1.431199923392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22025883e+00 3.93602520e-01 -2.66189433e-03 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 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.015092271 0.022943285 0.000000419 0.081154249 0.039068101 0.000013074 0.029344868 -0.012573722 -0.000123071 0.044092108 0.012487321 -0.000007583 0.047184407 -0.033298979 -0.000030579 -0.009545316 -0.043201946 -0.000005397 -0.023307708 0.017894241 -0.000009399 -0.071424171 -0.004421817 0.000017052 -0.035592185 0.000293224 0.000012973 -0.025118616 -0.004557103 0.000016613 0.071329477 -0.004952760 0.000016539 0.021595270 0.017781681 -0.000009063 -0.105317006 -0.038622831 -0.000027505 -0.045731488 0.031722846 0.000123283 0.031298204 0.041377063 0.000001057 0.008934532 -0.038160541 -0.000008845 0.000993135 -0.005097657 -0.000004106 -0.004820887 -0.005556922 -0.000005260 0.003224869 -0.004059741 -0.000001619 0.000585192 0.006410721 -0.000002772 0.000290497 0.004756679 -0.000001530 0.007763633 -0.002507632 0.000000526 -0.004767704 -0.002512587 -0.000003607 0.000531240 0.000884874 0.000000703 0.001575897 -0.000082399 0.000000627 -0.003537880 0.005164075 0.000019984 -0.005642346 -0.001177475 0.000017485 0.105317006 0.025173224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1008.47658962583 -1008.47663045452 -0.000040828691 -1008.47661570555 0.000014748973 -1008.47663743731 -0.000021731760 -1008.47663887800 -0.000001440697 -1008.47663893920 -0.000000061194 -1008.47663895819 -0.000000018992 -1008.47663895970 -0.000000001517 -1008.47663895990 -0.000000000200 -1008.47663895993 -0.000000000024 -1008.47663895994 -0.000000000015 -1008.47663896 11 1.004291963443e+03 -4.512961824720e+03 1.417623982706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.251385 -14.155715 -14.155672 -10.103712 -10.103684 -10.089594 -10.089544 -10.064618 -10.061336 -10.061309 -10.047871 -10.047870 -10.043311 -10.043267 -10.041013 -10.040998 -7.852952 -5.875598 -5.869900 -5.863677 -0.990949 -0.990439 -0.944119 -0.908752 -0.871358 -0.853181 -0.826910 -0.804096 -0.788183 -0.735428 -0.706552 -0.694650 -0.691128 -0.653288 -0.628786 -0.620349 -0.609525 -0.594865 -0.580212 -0.558481 -0.542668 -0.530097 -0.519734 -0.513525 -0.504711 -0.504309 -0.490135 -0.486494 -0.472377 -0.467031 -0.455969 -0.441512 -0.420471 -0.420181 -0.415832 -0.373559 -0.356465 -0.325829 -0.314024 -0.244781 -0.178685 -0.169461 -0.162562 -0.126652 -0.111907 -0.102490 -0.064632 -0.064195 -0.037799 -0.028169 -0.021453 -0.015763 -0.007534 -0.007516 -0.001256 0.021076 0.025437 0.027671 0.037861 0.062589 0.064593 0.091849 0.099634 0.099919 0.108446 0.115093 0.130486 0.137476 0.147667 0.148859 0.153008 0.172456 0.173844 0.179448 0.199484 0.201107 0.207784 0.208548 0.218040 0.220028 0.222608 0.235182 0.235356 0.242878 0.245338 0.249784 0.251037 0.275136 0.278180 0.278681 0.283993 0.292636 0.301955 0.303719 0.305768 0.322286 0.327936 0.334084 0.343086 0.348339 0.371900 0.388730 0.394692 0.398422 0.408514 0.417540 0.418566 0.442082 0.450135 0.484386 0.510851 0.513869 0.529243 0.535338 0.542880 0.566293 0.609430 0.615323 0.641593 0.663695 0.670180 0.691173 0.704245 0.758636 0.779294 0.781825 0.807570 0.822072 0.838989 0.839268 0.840762 0.864701 0.876114 0.893099 0.930545 0.945380 0.963115 1.011119 1.027903 1.029273 1.067110 1.068307 1.069417 1.165312 1.212936 1.249294 1.276328 1.291229 1.320581 1.345551 4.970060 5.014995 5.172768 7.428972 22.117333 22.286963 22.377233 22.417614 22.433065 22.442289 22.476715 22.542321 22.580428 22.585977 22.616074 22.639889 22.654498 31.348358 31.348732 191.709890 121.095643 22.046027 22.046046 15.957377 15.957572 15.953506 15.954009 15.952867 15.953195 15.953478 15.954194 15.954350 15.953420 15.953615 15.954065 15.954362 18.392170 17.451876 17.461409 17.471143 1.863838 1.872353 1.646876 1.579926 1.864369 1.617629 1.634983 1.745745 1.862162 1.739795 1.585745 1.438807 1.512165 1.605582 1.291043 1.378627 1.480182 1.414220 1.555204 1.461835 1.469475 1.327059 1.228982 1.623279 1.442296 0.995014 1.371266 1.056729 1.653993 1.589496 1.232293 1.566084 1.756651 1.275276 1.334587 1.161114 1.359311 1.660726 1.520943 1.632012 1.495752 1.452120 1.600812 2.005910 1.723403 2.674376 1.287542 1.275416 1.826024 1.252041 1.196007 1.728766 1.268828 1.263648 1.339928 1.313895 1.432976 1.388604 1.514983 1.689757 1.672796 1.524761 1.267424 1.115401 1.127130 1.293627 1.295423 1.353924 1.544638 1.413393 1.291521 1.295171 1.239881 1.507299 1.921378 1.407813 1.853248 1.325631 1.829912 1.661450 1.659785 1.495186 1.493050 2.014364 2.126231 2.203684 1.957403 1.896923 1.541684 2.206292 2.221565 1.488494 2.356541 2.145716 2.449302 2.139952 1.492335 1.657984 2.024264 2.068819 1.669025 2.740527 1.961271 2.463887 1.802508 2.332960 1.514026 2.053868 2.990937 3.020077 2.410993 2.734879 3.183380 2.505620 1.999613 2.203063 2.678183 2.059327 2.375477 2.237498 2.699855 2.532663 2.147618 2.686343 3.155136 3.094512 2.877391 2.920084 2.787385 2.860097 2.883920 2.890395 3.020602 2.943469 3.028393 2.982259 2.988111 2.803287 2.738366 2.933096 2.856456 2.750511 2.569281 2.875640 2.820324 2.963079 3.217971 3.018993 3.185224 3.278352 13.834975 13.876481 13.874397 29.860950 57.411801 57.408150 57.411376 57.408392 57.400179 57.402011 57.399774 57.399503 57.401340 57.402653 57.395798 57.382870 57.384264 80.071187 80.070860 495.440514 1.004291963443D+03 PT819.800S 2017-07-28T12:07:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C C H H H H H H H H H H H 0.343713 -0.606525 -0.675428 0.645105 0.679226 -0.290236 -0.371785 -0.433722 -0.311939 -0.389413 -0.495308 -0.507151 0.488460 0.582518 -0.430472 -0.450764 0.272550 0.262149 0.258479 0.259988 0.259128 0.260888 0.260631 0.359710 0.356735 0.335004 0.338457 1.00000 -10.08959 -10.08954 -10.06462 -10.06134 -10.06131 -10.04787 -10.04787 -10.04331 -10.04327 -10.04101 -10.04100 -7.85295 -5.87560 -5.86990 -5.86368 -0.99095 -0.99044 -0.94412 -0.90875 -0.87136 -0.85318 -0.82691 -0.80410 -0.78818 -0.73543 -0.70655 -0.69465 -0.69113 -0.65329 -0.62879 -0.62035 -0.60953 -0.59487 -0.58021 -0.55848 -0.54267 -0.53010 -0.51973 -0.51353 -0.50471 -0.50431 -0.49013 -0.48649 -0.47238 -0.46703 -0.45597 -0.44151 -0.42047 -0.42018 -0.41583 -0.37356 -0.35646 -0.32583 -0.31402 -0.24478 -0.17869 -0.16946 -0.16256 -0.12665 -0.11191 -0.10249 -0.06463 -0.06419 -0.03780 -0.02817 -0.02145 -0.01576 -0.00753 -0.00752 -0.00126 0.02108 0.02544 0.02767 0.03786 0.06259 0.06459 0.09185 0.09963 0.09992 0.10845 0.11509 0.13049 0.13748 0.14767 0.14886 0.15301 0.17246 0.17384 0.17945 0.19948 0.20111 0.20778 0.20855 0.21804 0.22003 0.22261 0.23518 0.23536 0.24288 0.24534 0.24978 0.25104 0.27514 0.27818 0.27868 0.28399 0.29264 0.30195 0.30372 0.30577 0.32229 0.32794 0.33408 0.34309 0.34834 0.37190 0.38873 0.39469 0.39842 0.40851 0.41754 0.41857 0.44208 0.45013 0.48439 0.51085 0.51387 0.52924 0.53534 0.54288 0.56629 0.60943 0.61532 0.64159 0.66369 0.67018 0.69117 0.70425 0.75864 0.77929 0.78183 0.80757 0.82207 0.83899 0.83927 0.84076 0.86470 0.87611 0.89310 0.93054 0.94538 0.96312 1.01112 1.02790 1.02927 1.06711 1.06831 1.06942 1.16531 1.21294 1.24929 1.27633 1.29123 1.32058 1.34555 4.97006 5.01500 5.17277 7.42897 22.11733 22.28696 22.37723 22.41761 22.43307 22.44229 22.47671 22.54232 22.58043 22.58598 22.61607 22.63989 22.65450 31.34836 31.34873 191.70989 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 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181 182 183 184 185 186 187 188 189 190 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74108 1.22727 0.97903 1.00525 1.09659 0.87769 1.78939 1.79758 1.80783 0.21143 0.21043 0.20899 0.59389 0.69709 0.82383 0.28387 0.53187 0.83395 1.15906 0.83134 0.81936 0.76560 0.97180 0.99943 1.17572 0.18425 0.24127 0.50732 1.15906 0.83134 0.81940 0.76546 0.97159 0.99985 1.17572 0.18337 0.24188 0.50712 1.17429 0.81389 0.75156 0.41068 0.92802 0.89037 0.81094 -0.14577 -0.50170 0.20055 1.17428 0.81389 0.75156 0.41035 0.92808 0.89038 0.81114 -0.14400 -0.50312 0.20057 1.17442 0.81374 0.74103 0.74617 0.88503 0.90286 0.78299 0.05288 -0.04126 0.26446 1.17442 0.81374 0.74106 0.74643 0.88589 0.90141 0.78316 0.05427 -0.04349 0.26429 1.17443 0.81377 0.75823 0.63739 0.93272 0.96238 0.69323 -0.00893 0.24081 0.22085 1.17441 0.81398 0.75870 0.55472 0.91698 0.95175 0.73205 0.06351 0.16359 0.22347 1.17441 0.81398 0.75871 0.55459 0.91745 0.95148 0.73208 0.06409 0.16306 0.22344 1.17424 0.81410 0.73906 0.56957 0.88681 0.93848 0.82952 0.12212 0.17938 0.23420 1.17424 0.81410 0.73912 0.56974 0.88716 0.93835 0.82950 0.12390 0.17810 0.23418 1.17448 0.81405 0.77637 0.31779 0.86353 0.93488 0.74400 -0.09812 -0.24517 0.17202 1.17448 0.81405 0.77638 0.31790 0.86264 0.93588 0.74388 -0.09604 -0.24676 0.17208 1.17432 0.81409 0.74718 0.57464 0.94997 0.89285 0.78899 0.18794 0.05476 0.23936 1.17432 0.81409 0.74719 0.57434 0.94959 0.89311 0.78906 0.18765 0.05510 0.23949 0.51227 0.22080 0.51167 0.23247 0.51171 0.23210 0.50950 0.22937 0.50962 0.22875 0.51035 0.23458 0.51042 0.23466 0.48741 0.16448 0.48775 0.16626 0.48775 0.16617 0.48739 0.16446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C C H H H H H H H H H H H 0.282940 -0.655159 -0.654788 0.667170 0.666876 -0.322325 -0.321198 -0.424893 -0.353162 -0.353292 -0.487488 -0.488379 0.546156 0.545513 -0.424099 -0.423943 0.266926 0.255868 0.256186 0.261136 0.261628 0.255072 0.254927 0.348110 0.345995 0.346075 0.348148 1.00000 -9.02324057e-03 3.68366605e-01 -1.00182383e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0229 0.9363 -0.0003 0.9366 13.3436 -72.7586 -106.0753 0.5236 0.0059 -0.0025 68.5070 -17.5952 -50.9118 0.5236 0.0059 -0.0025 -0.9734 -34.0467 0.0326 1.1577 64.6960 0.0032 0.3936 -11.6834 0.0084 0.0020 -1619.9735 -841.1221 -116.8944 2.5807 0.0444 -7.2087 0.0235 -0.1607 0.0458 -682.1256 -1000.5746 -205.6166 -0.0166 -0.0271 -4.8037 0 -1008.476639 7.587E-9 2.263E-4 50.9333072,-13.0816056,-37.8517016,0.3892961,0.0043657,-0.0018871 C01 [X(C13H11N2S1)] -0.0015246 0.0959587 0.0000966 @ -0.000174547 0.000109845 0.000000244 -0.000092430 0.000105210 -0.000001581 0.000029468 -0.000043742 0.000000767 0.000144229 0.000695703 0.000000363 0.000168916 0.000562618 -0.000002817 0.000745770 -0.000854905 -0.000000092 0.000175381 -0.000029787 -0.000001679 -0.000271616 -0.000420636 -0.000002009 -0.000229784 -0.000319186 0.000001358 -0.000193646 -0.000077466 0.000003793 -0.000066609 0.000406056 0.000000038 -0.000477752 -0.000569285 0.000000829 -0.000067804 0.000120069 0.000003420 0.000550684 0.000126785 0.000002090 -0.000206756 0.000070833 -0.000000354 0.000106892 0.000147603 -0.000002359 0.000063734 0.000095363 0.000000174 0.000161790 0.000125277 -0.000000407 0.000069569 0.000023407 0.000000022 0.000128334 -0.000248298 -0.000000179 -0.000008923 -0.000008569 0.000000704 -0.000107971 0.000089699 -0.000000561 0.000006200 0.000092459 0.000000599 -0.000188242 -0.000221909 0.000000021 -0.000264389 0.000008136 -0.000000326 -0.000028359 -0.000021206 -0.000001082 0.000027862 0.000035927 -0.000000974 216.21749999999992 AuxInfo=1/0/N:9,10,15,16,8,11,12,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s5;s6;s7;s2s11;s3s12;s9s13;s10s14;s8;s9;s10;s11;s12;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000149602 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.21749999999992 1 1 AuxInfo=1/0/N:9,10,15,16,8,11,12,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s5;s6;s7;s2s11;s3s12;s9s13;s10s14;s8;s9;s10;s11;s12;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23588.inp" -scrdir="/scratch/" chk=000149602-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 000149602 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 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000860 0.000227 0.005751 0.001452 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.042413e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1082.5692118695 190 440 190 59 59 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.21749999999992 AuxInfo=1/0/N:9,10,15,16,8,11,12,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s5;s6;s7;s2s11;s3s12;s9s13;s10s14;s8;s9;s10;s11;s12;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.170547 0.000000 5.168902 10.227056 0.000000 2.850023 4.245960 6.625730 0.000000 2.850657 6.626913 4.245573 2.530699 0.000000 1.809809 3.706870 6.547005 1.446121 3.050094 0.000000 1.811248 6.549325 3.704799 3.049988 1.445740 2.849819 0.000000 3.189277 5.661120 5.661185 1.415627 1.416039 2.514917 2.514905 0.000000 4.159544 3.695685 8.013668 1.443232 3.820328 2.462737 4.489245 2.476762 0.000000 4.159745 8.014353 3.696357 3.820191 1.442806 4.488980 2.461604 2.477206 4.944120 0.000000 2.740676 2.435287 7.807410 2.483749 4.448790 1.399932 4.159457 3.790097 2.833724 5.885543 0.000000 2.739500 7.808053 2.434751 4.448389 2.485101 4.157741 1.399494 3.791147 5.885604 2.835799 5.380958 0.000000 4.089461 1.371924 8.997628 2.874086 5.275660 2.451613 5.296297 4.289383 2.449228 6.650787 1.428672 6.606894 0.000000 4.088370 8.998122 1.371497 5.274976 2.874127 5.294621 2.449740 4.289870 6.650579 2.450338 6.606676 1.429046 7.732447 0.000000 4.645905 2.437792 9.069157 2.475037 5.000991 2.837128 5.414207 3.754333 1.384655 6.229733 2.477416 6.803914 1.443170 7.731769 0.000000 4.644581 9.069099 2.437963 5.000024 2.473940 5.412522 2.834387 3.754296 6.229218 1.384769 6.803028 2.477969 7.731230 1.443320 7.461173 0.000000 4.287430 6.212198 6.211910 2.146331 2.145806 3.476278 3.475590 1.098154 2.645726 2.645225 4.629869 4.630672 4.867010 4.867094 4.028432 4.027968 0.000000 5.031395 4.584990 8.340434 2.184568 4.096597 3.453009 5.044315 2.680726 1.095829 4.966471 3.929485 6.402348 3.445356 6.969542 2.150839 6.327553 2.377979 0.000000 5.033134 8.343641 4.584267 4.099469 2.185775 5.046747 3.452901 2.683991 4.969612 1.095620 6.404486 3.931374 6.972329 3.445413 6.330856 2.149815 2.380645 4.749243 0.000000 2.846729 2.680405 8.012875 3.477068 5.119485 2.170570 4.540099 4.681970 3.929746 6.559001 1.096079 5.586130 2.187436 6.921098 3.470588 7.324308 5.602634 5.025534 7.194620 0.000000 2.846223 8.013993 2.679632 5.119150 3.478393 4.538551 2.171344 4.682919 6.559072 3.931393 5.586800 1.095655 6.921739 2.187474 7.325434 3.470724 5.603280 7.192615 5.026991 5.576641 0.000000 5.740678 2.678656 10.092084 3.467317 5.954014 3.932212 6.468617 4.633168 2.157315 7.101025 3.467594 7.864176 2.200048 8.742164 1.095140 8.382649 4.714149 2.484363 7.081941 4.373203 8.411788 0.000000 5.739269 10.091893 2.678947 5.953019 3.465960 6.466928 3.929389 4.632985 7.100476 2.156733 7.863153 3.467964 8.741498 2.199972 8.382507 1.095058 4.713498 7.078545 2.481890 8.410565 4.373158 9.257039 0.000000 6.104184 1.019096 11.084225 4.846937 7.324115 4.537275 7.385031 6.238136 4.022634 8.664925 3.365687 8.684973 2.089868 9.822313 2.647222 9.791969 6.648153 4.739188 8.891195 3.697278 8.950102 2.451163 10.783029 0.000000 5.245396 1.019141 10.401366 4.863833 7.083755 4.052434 6.803732 6.267315 4.537125 8.508585 2.662365 7.966621 2.094608 9.241475 3.374668 9.463610 6.931368 5.493812 8.942384 2.471698 8.033833 3.696511 10.519047 1.739829 0.000000 5.241970 10.399615 1.019088 7.080914 4.862339 6.799515 4.049256 6.265982 8.506246 4.536994 7.964332 2.659892 9.239262 2.093284 9.462023 3.374192 6.929870 8.937780 5.492594 8.030962 2.468891 10.517602 3.696668 11.304317 10.475313 0.000000 6.102056 11.083522 1.019077 7.322091 4.845301 7.382116 4.534257 6.237157 8.663355 4.021810 8.683627 3.364803 9.821061 2.088617 9.791130 2.646153 6.646678 8.886900 4.736526 8.948466 3.696429 10.782289 2.450193 11.910926 11.305450 1.741383 0.000000 C13H11N2S(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.21749999999992 AuxInfo=1/0/N:9,10,15,16,8,11,12,4,5,13,14,6,7,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1s4;s1s5;s4s5;s4;s5;s6;s7;s2s11;s3s12;s9s13;s10s14;s8;s9;s10;s11;s12;s15;s16;s2;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4799381 0.2490015 0.2131404 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= 7503 NPrTT= 38043 LenC2= 6656 LenP2D= 22006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.88D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1008.20148802153 -1008.24507326328 -0.043585241750 -1008.44385140588 -0.198778142601 -1008.41963124856 0.024220157317 -1008.46896517339 -0.049333924826 -1008.47602446533 -0.007059291940 -1008.47644042674 -0.000415961412 -1008.47646424885 -0.000023822112 -1008.47646737485 -0.000003125996 -1008.47663850141 -0.000171126559 -1008.47663816981 0.000000331598 -1008.47663843577 -0.000000265964 -1008.47663878995 -0.000000354180 -1008.47663882402 -0.000000034070 -1008.47663882470 -0.000000000677 -1008.47663882474 -0.000000000036 -1008.47663882474 -0.000000000003 -1008.47663882476 -0.000000000022 -1008.47663882 18 1.004291964709e+03 -4.512961778637e+03 1.417623963233e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121573. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.20D-15 1.19D-09 XBig12= 3.91D+03 5.93D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.20D-15 1.19D-09 XBig12= 3.90D+02 2.89D+00. 81 vectors produced by pass 2 Test12= 9.20D-15 1.19D-09 XBig12= 2.57D+00 2.56D-01. 81 vectors produced by pass 3 Test12= 9.20D-15 1.19D-09 XBig12= 9.29D-04 4.50D-03. 65 vectors produced by pass 4 Test12= 9.20D-15 1.19D-09 XBig12= 1.66D-07 4.19D-05. 13 vectors produced by pass 5 Test12= 9.20D-15 1.19D-09 XBig12= 2.82D-11 6.50D-07. 2 vectors produced by pass 6 Test12= 9.20D-15 1.19D-09 XBig12= 3.57D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 447.823 0.009 165.495 -0.021 0.009 62.814 1331.872 -0.008 378.152 -0.068 0.026 92.826 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1317.800S 2017-07-28T12:12:46.000+02:00 -88.25138 -14.15572 -14.15567 -10.10371 -10.10368 -10.08959 -10.08954 -10.06462 -10.06134 -10.06131 -10.04787 -10.04787 -10.04331 -10.04327 -10.04101 -10.04100 -7.85295 -5.87560 -5.86990 -5.86368 -0.99095 -0.99044 -0.94412 -0.90875 -0.87136 -0.85318 -0.82691 -0.80410 -0.78818 -0.73543 -0.70655 -0.69465 -0.69113 -0.65329 -0.62879 -0.62035 -0.60953 -0.59487 -0.58021 -0.55848 -0.54267 -0.53010 -0.51973 -0.51353 -0.50471 -0.50431 -0.49013 -0.48649 -0.47238 -0.46703 -0.45597 -0.44151 -0.42047 -0.42018 -0.41583 -0.37356 -0.35646 -0.32583 -0.31402 -0.24478 -0.17869 -0.16946 -0.16256 -0.12665 -0.11191 -0.10249 -0.06463 -0.06419 -0.03780 -0.02817 -0.02145 -0.01576 -0.00753 -0.00752 -0.00126 0.02108 0.02544 0.02767 0.03786 0.06259 0.06459 0.09185 0.09963 0.09992 0.10845 0.11509 0.13049 0.13748 0.14767 0.14886 0.15301 0.17246 0.17384 0.17945 0.19948 0.20111 0.20778 0.20855 0.21804 0.22003 0.22261 0.23518 0.23536 0.24288 0.24534 0.24978 0.25104 0.27514 0.27818 0.27868 0.28399 0.29264 0.30195 0.30372 0.30577 0.32229 0.32794 0.33408 0.34309 0.34834 0.37190 0.38873 0.39469 0.39842 0.40851 0.41754 0.41857 0.44208 0.45013 0.48439 0.51085 0.51387 0.52924 0.53534 0.54288 0.56629 0.60943 0.61532 0.64159 0.66369 0.67018 0.69117 0.70425 0.75864 0.77929 0.78183 0.80757 0.82207 0.83899 0.83927 0.84076 0.86470 0.87611 0.89310 0.93054 0.94538 0.96312 1.01112 1.02790 1.02927 1.06711 1.06831 1.06942 1.16531 1.21294 1.24929 1.27633 1.29123 1.32058 1.34555 4.97006 5.01499 5.17277 7.42897 22.11733 22.28696 22.37723 22.41761 22.43307 22.44229 22.47671 22.54232 22.58043 22.58598 22.61607 22.63989 22.65450 31.34836 31.34873 191.70989 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S N N C C C C C C C C C C C C C H H H H H H H H H H H 0.282941 -0.655158 -0.654790 0.667181 0.666865 -0.322325 -0.321197 -0.424893 -0.353163 -0.353293 -0.487492 -0.488375 0.546148 0.545523 -0.424092 -0.423950 0.266927 0.255868 0.256186 0.261137 0.261626 0.255071 0.254927 0.348109 0.345995 0.346076 0.348149 1.00000 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 S N N C C C C C C C C C C C C C 0.282941 0.038946 0.039435 0.667181 0.666865 -0.322325 -0.321197 -0.157967 -0.097295 -0.097107 -0.226356 -0.226748 0.546148 0.545523 -0.169021 -0.169022 1.00000 9.64629410e-04 -9.59654810e-02 9.75716324e-05 4.47822814e+02 9.26597589e-03 1.65494539e+02 -2.13086407e-02 8.86043178e-03 6.28143983e+01 -7.8852 -0.0023 -0.0018 -0.0008 5.1356 5.6085 47.0171 82.7480 163.2222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0106 82.7466 163.2221 168.2757 174.1288 194.9897 277.6949 293.7265 305.7559 382.2695 420.1060 423.6543 432.8582 442.5195 450.3461 471.5761 479.9614 484.1028 507.8099 583.4597 589.0605 593.6069 613.7478 618.1299 674.0647 676.1872 744.1318 748.2398 809.0714 819.2922 832.0134 843.0537 869.7150 873.6097 895.6368 896.7562 942.7933 976.2024 989.5377 1022.6492 1037.3583 1043.0044 1056.1623 1149.6624 1175.1676 1214.2888 1275.6903 1284.3391 1290.5111 1351.6533 1364.2457 1395.0994 1405.7010 1449.3328 1481.7293 1500.5572 1503.6701 1525.7391 1530.1742 1580.0511 1624.1118 1649.0038 1662.0911 1664.8944 3120.7118 3137.2515 3140.0604 3141.1682 3141.6008 3161.9656 3163.1327 3532.5436 3534.4196 3667.3724 3668.2321 6.7903 4.0950 4.9016 4.5005 5.6898 4.2122 4.3505 6.9442 4.7032 3.7789 3.2287 11.9600 2.8278 3.2689 2.8575 6.9617 1.0334 1.0424 6.7814 1.6373 1.4775 5.5621 2.2354 2.3272 7.2146 7.3201 3.2089 3.1829 5.2409 1.3935 1.4953 4.5391 1.6383 1.6630 6.0417 5.4575 1.4027 1.3676 1.4732 2.8642 1.9420 1.5373 1.9910 1.4729 1.2331 1.2593 1.5139 1.3721 2.3634 1.8237 2.9042 2.7061 3.8387 3.8366 6.1113 6.8394 3.7260 4.9441 4.7300 5.6139 5.1706 3.5225 1.2271 1.4087 1.0908 1.0925 1.0882 1.0920 1.0887 1.0987 1.0987 1.0464 1.0468 1.1039 1.1040 0.0088 0.0165 0.0769 0.0751 0.1016 0.0944 0.1977 0.3530 0.2591 0.3253 0.3357 1.2648 0.3122 0.3772 0.3414 0.9122 0.1403 0.1439 1.0303 0.3284 0.3021 1.1547 0.4961 0.5239 1.9314 1.9720 1.0469 1.0499 2.0213 0.5511 0.6099 1.9008 0.7301 0.7478 2.8554 2.5858 0.7346 0.7679 0.8499 1.7649 1.2313 0.9853 1.3085 1.1470 1.0034 1.0940 1.4516 1.3335 2.3191 1.9631 3.1846 3.1032 4.4691 4.7482 7.9053 9.0735 4.9636 6.7811 6.5252 8.2576 8.0357 5.6434 1.9972 2.3005 6.2588 6.3351 6.3218 6.3483 6.3306 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