Gaussian 09 GINC-KIMIK2064 CBGUSER 000147615 EM64L-G09RevD.01 23-Jul-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 208.17389999999995 0 1 AuxInfo=1/0/N:16,15,13,11,10,9,12,17,14,8,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s6;s4;s8s9;s6;s5;s8;s2s7;s11;s13s15;s2s12;s1;s9;s10;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9133.inp" -scrdir="/scratch/" chk=000147615.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 000147615 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 14 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 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 R30 1 1 1 2 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 4 7 18 14 17 4 5 6 9 7 12 8 11 14 10 13 10 19 20 15 22 17 21 16 23 24 16 25 26 27 1.3732 1.369 1.0107 1.3503 1.3491 1.399 1.4471 1.4377 1.3969 1.3963 1.4073 1.4229 1.4122 1.3898 1.3971 1.4038 1.3931 1.0854 1.0889 1.3962 1.0831 1.39 1.0821 1.3938 1.0884 1.0823 1.3896 1.0863 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 7 14 4 4 5 1 1 3 3 3 7 3 3 8 1 1 5 6 6 10 4 4 10 8 8 9 6 6 15 5 5 17 8 8 16 2 2 7 11 11 16 13 13 15 2 2 12 1 1 1 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 17 17 17 7 18 18 17 5 6 6 3 9 9 7 12 12 8 11 11 5 14 14 10 13 13 10 19 19 9 20 20 15 22 22 17 21 21 16 23 23 7 24 24 16 25 25 15 26 26 12 27 27 110.9102 124.4698 124.62 118.4779 106.3149 117.7277 135.9574 107.9023 128.577 123.5206 107.4455 135.4676 117.0868 119.001 122.6389 118.3601 107.4271 129.7474 122.8255 120.2858 119.5954 120.1188 118.0363 121.2901 120.6736 121.4286 120.4184 118.153 121.0305 121.6631 117.3063 117.1169 123.2596 119.6235 120.8983 120.5827 118.519 119.4356 117.2162 123.3482 120.1708 119.8677 119.9615 119.9449 119.9921 120.0629 125.0573 114.8034 120.1393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 7 7 18 18 4 4 18 18 17 17 14 14 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 7 7 3 3 11 11 3 3 8 8 1 1 5 5 6 6 13 13 6 6 10 10 4 4 19 19 6 6 22 22 5 5 21 21 8 8 23 23 11 11 25 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 4 4 4 4 7 7 7 7 14 14 17 17 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 3 9 3 9 5 14 5 14 7 24 12 27 1 9 1 9 7 12 7 12 8 11 8 11 10 19 10 19 1 14 1 14 17 21 17 21 10 13 10 13 15 22 15 22 2 24 2 24 9 20 9 20 16 23 16 23 8 20 8 20 16 25 16 25 2 27 2 27 15 26 15 26 13 26 13 26 0.0605 -179.9364 -179.9742 0.029 -0.0138 179.9548 -179.9791 -0.0105 -0.0071 -179.9676 -0.008 179.9881 -0.0802 179.9169 179.9528 -0.0501 0.0722 -179.894 -179.9698 0.064 0.042 -179.9411 -179.9124 0.1045 -179.9867 0.013 0.0169 -179.9835 -0.0367 179.992 179.9366 -0.0347 179.9825 -0.0003 0.0188 -179.964 -0.0032 -179.9902 179.9807 -0.0064 179.9885 0.0112 0.0053 -179.972 -179.9352 0.0228 0.0292 179.9872 -0.0315 -179.9988 179.9555 -0.0118 -0.0029 179.9995 -179.99 0.0124 0.0252 179.9932 -179.9745 -0.0065 0.0052 179.9993 179.9834 -0.0225 0.0017 -179.9942 179.9852 -0.0107 0.0135 179.999 -179.9888 -0.0032 -0.0146 179.9999 179.9913 0.0058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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= 39168 LenC2= 6902 LenP2D= 23731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.75D-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 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01692 0.01771 0.01830 0.01848 0.01939 0.01969 0.02034 0.02049 0.02071 0.02073 0.02083 0.02103 0.02106 0.02135 0.02139 0.02147 0.02160 0.02174 0.02178 0.02196 0.02201 0.02257 0.02266 0.02321 0.12340 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16146 0.16233 0.21906 0.22176 0.22457 0.22803 0.22977 0.23997 0.24380 0.24600 0.24889 0.25074 0.27371 0.34946 0.34996 0.35253 0.35262 0.35290 0.35364 0.35601 0.35689 0.35731 0.36422 0.36801 0.37729 0.39677 0.41005 0.42091 0.42594 0.43311 0.44834 0.45100 0.45360 0.45681 0.45821 0.45956 0.46621 0.47883 0.48130 0.48905 0.50002 0.53798 0.54924 RFO step: Lambda=-5.72228651D-07. 1 2 0.00042308 0.00000011 0.00000008 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 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 D69 D70 D71 D72 D73 D74 D75 D76 2.64749 2.64579 1.92266 2.57187 2.59909 2.69994 2.75509 2.72257 2.69011 2.72775 2.68174 2.74585 2.70481 2.66616 2.72528 2.70476 2.63174 2.06939 2.07173 2.64553 2.06547 2.66521 2.06506 2.64206 2.07260 2.07249 2.69673 2.07056 2.06971 2.06997 1.90475 2.18767 2.19077 2.05952 1.85856 2.08375 2.34088 1.90620 2.22990 2.14708 1.86521 2.38134 2.03663 2.05390 2.16491 2.06438 1.89006 2.27622 2.11691 2.09946 2.08175 2.10198 2.05441 2.11468 2.11410 2.12778 2.06388 2.09152 2.11362 2.08768 2.08188 2.06494 2.13774 2.08050 2.11366 2.07151 2.09802 2.11468 2.03598 2.13252 2.10423 2.09023 2.08873 2.08874 2.10069 2.09376 2.17368 2.01016 2.09935 0.00008 -3.14155 -3.14147 0.00008 0.00000 3.14153 3.14155 -0.00011 -0.00003 -3.14159 0.00001 -3.14156 -0.00013 3.14151 3.14151 -0.00004 0.00013 -3.14146 -3.14153 0.00007 0.00006 -3.14158 -3.14147 0.00008 -3.14154 -0.00001 0.00000 3.14153 -0.00008 3.14157 3.14151 -0.00002 3.14159 -0.00005 0.00000 3.14155 -0.00004 3.14155 -3.14159 0.00000 -3.14155 0.00007 0.00000 -3.14157 -3.14148 0.00007 0.00004 -3.14159 0.00001 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00001 0.00001 -3.14157 -3.14152 0.00008 0.00001 -3.14157 3.14157 -0.00001 0.00000 3.14157 -3.14155 0.00003 0.00002 -3.14156 3.14159 0.00001 -0.00002 3.14156 3.14156 -0.00004 -0.00014 -0.00015 -0.00003 -0.00005 0.00000 -0.00014 0.00003 0.00010 0.00006 -0.00013 0.00004 -0.00017 0.00006 0.00000 0.00004 0.00010 0.00003 -0.00004 -0.00003 0.00002 0.00000 -0.00004 -0.00003 0.00001 -0.00004 -0.00007 0.00010 -0.00004 -0.00003 -0.00003 0.00007 -0.00005 -0.00001 -0.00006 0.00000 -0.00004 0.00004 -0.00002 -0.00002 0.00005 -0.00003 0.00008 -0.00005 0.00002 -0.00008 0.00006 -0.00001 -0.00008 0.00009 0.00004 0.00006 -0.00010 -0.00003 -0.00003 0.00006 -0.00005 0.00006 -0.00001 -0.00007 0.00005 0.00002 -0.00003 0.00004 -0.00001 -0.00006 0.00005 0.00001 -0.00002 -0.00003 0.00006 0.00003 0.00005 -0.00008 -0.00001 0.00009 -0.00008 0.00007 -0.00011 0.00005 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 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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 -0.00030 -0.00030 -0.00006 -0.00008 0.00003 -0.00030 0.00009 0.00025 0.00015 -0.00024 0.00010 -0.00044 0.00016 -0.00002 0.00013 0.00023 0.00007 -0.00010 -0.00008 0.00002 0.00001 -0.00010 -0.00008 0.00001 -0.00010 -0.00020 0.00025 -0.00012 -0.00010 -0.00007 0.00018 -0.00021 0.00003 -0.00022 0.00005 -0.00018 0.00013 -0.00010 -0.00012 0.00021 -0.00011 0.00033 -0.00022 0.00005 -0.00024 0.00019 -0.00002 -0.00033 0.00035 0.00019 0.00021 -0.00040 -0.00009 -0.00028 0.00037 -0.00017 0.00025 -0.00008 -0.00033 0.00021 0.00011 -0.00010 0.00024 -0.00015 -0.00026 0.00019 0.00007 -0.00011 -0.00020 0.00031 0.00019 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0.00000 0.00000 0.00002 0.00001 0.00003 2.64720 2.64550 1.92259 2.57178 2.59915 2.69960 2.75518 2.72279 2.69026 2.72753 2.68182 2.74541 2.70499 2.66613 2.72542 2.70500 2.63179 2.06930 2.07165 2.64552 2.06549 2.66510 2.06499 2.64205 2.07251 2.07230 2.69700 2.07045 2.06961 2.06989 1.90494 2.18745 2.19079 2.05927 1.85862 2.08358 2.34098 1.90610 2.22978 2.14730 1.86510 2.38170 2.03638 2.05393 2.16470 2.06455 1.89001 2.27590 2.11727 2.09965 2.08197 2.10157 2.05430 2.11438 2.11450 2.12760 2.06407 2.09151 2.11331 2.08785 2.08203 2.06487 2.13797 2.08034 2.11340 2.07166 2.09813 2.11461 2.03578 2.13280 2.10442 2.09058 2.08819 2.08873 2.10127 2.09318 2.17397 2.00950 2.09971 -0.00006 -3.14159 -3.14158 0.00007 0.00001 -3.14159 3.14153 -0.00007 0.00002 3.14157 -0.00002 3.14155 0.00009 -3.14156 -3.14155 -0.00001 -0.00008 3.14158 3.14156 0.00004 0.00001 -3.14155 3.14154 -0.00001 3.14153 -0.00005 0.00001 -3.14157 0.00005 -3.14154 3.14159 0.00000 3.14152 -0.00004 0.00001 -3.14156 0.00000 -3.14159 3.14155 -0.00003 3.14158 0.00000 0.00003 -3.14155 3.14159 0.00004 -0.00001 -3.14156 0.00000 3.14158 3.14159 -0.00002 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14158 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14156 3.14157 0.00001 0.00001 -3.14159 -3.14157 0.00001 -0.00001 3.14159 3.14157 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000045 0.002072 0.000423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.446989e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 4 7 18 14 17 4 5 6 9 7 12 8 11 14 10 13 10 19 20 15 22 17 21 16 23 24 16 25 26 27 1.401 1.4001 1.0174 1.361 1.3754 1.4287 1.4579 1.4407 1.4235 1.4435 1.4191 1.453 1.4313 1.4109 1.4422 1.4313 1.3927 1.0951 1.0963 1.4 1.093 1.4104 1.0928 1.3981 1.0968 1.0967 1.427 1.0957 1.0952 1.0954 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 4 4 7 14 4 4 5 1 1 3 3 3 7 3 3 8 1 1 5 6 6 10 4 4 10 8 8 9 6 6 15 5 5 17 8 8 16 2 2 7 11 11 16 13 13 15 2 2 12 1 1 1 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 17 17 17 7 18 18 17 5 6 6 3 9 9 7 12 12 8 11 11 5 14 14 10 13 13 10 19 19 9 20 20 15 22 22 17 21 21 16 23 23 7 24 24 16 25 25 15 26 26 12 27 27 109.1342 125.3441 125.5217 118.002 106.4876 119.3899 134.1225 109.2173 127.7638 123.0188 106.8685 136.441 116.6905 117.6797 124.04 118.2803 108.2923 130.4175 121.2901 120.2901 119.2752 120.4347 117.7087 121.162 121.1293 121.9128 118.2518 119.8355 121.1017 119.6155 119.2827 118.3124 122.4837 119.2039 121.1037 118.6888 120.2074 121.1625 116.6533 122.1843 120.5632 119.7616 119.6752 119.6757 120.3606 119.9637 124.5425 115.1735 120.284 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 18 18 4 4 18 18 17 17 14 14 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 12 12 3 3 7 7 3 3 11 11 3 3 8 8 1 1 5 5 6 6 13 13 6 6 10 10 4 4 19 19 6 6 22 22 5 5 21 21 8 8 23 23 11 11 25 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 4 4 4 4 7 7 7 7 14 14 17 17 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 12 12 12 12 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 13 13 13 13 10 10 10 10 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 3 9 3 9 5 14 5 14 7 24 12 27 1 9 1 9 7 12 7 12 8 11 8 11 10 19 10 19 1 14 1 14 17 21 17 21 10 13 10 13 15 22 15 22 2 24 2 24 9 20 9 20 16 23 16 23 8 20 8 20 16 25 16 25 2 27 2 27 15 26 15 26 13 26 13 0.0048 -179.9978 -179.9929 0.0045 -0.0001 -180.0039 179.9975 -0.0062 -0.0018 180.0002 0.0006 180.0018 -0.0074 -180.005 -180.0046 -0.0021 0.0072 180.0075 180.0038 0.0041 0.0032 -179.9994 180.007 0.0044 180.003 -0.0005 0.0 -180.0035 -0.0045 -180.0011 179.9953 -0.0013 179.9999 -0.0027 0.0002 -180.0024 -0.0024 -180.0023 180.0 0.0002 180.0026 0.0042 0.0 -179.9984 180.0064 0.0042 0.0022 -179.9999 0.0004 179.9999 180.0002 -0.0002 -0.0007 -179.9996 -180.0006 0.0005 0.0008 -179.9987 180.0043 0.0048 0.0004 -179.9989 179.9988 -0.0004 0.0002 -180.001 180.0027 0.0015 0.0011 -179.9982 -180.0 0.0007 -0.001 179.9983 179.9983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.17389999999995 AuxInfo=1/0/N:16,15,13,11,10,9,12,17,14,8,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s6;s4;s8s9;s6;s5;s8;s2s7;s11;s13s15;s2s12;s1;s9;s10;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.680139 0.000000 2.241397 4.223229 0.000000 1.373219 4.589726 1.398956 0.000000 2.229091 2.810280 1.447063 2.277812 0.000000 3.585103 5.475435 1.437687 2.428081 2.674295 0.000000 1.368977 2.366239 2.292443 2.258698 1.396339 3.720377 0.000000 4.138485 6.684932 2.464752 2.778423 3.885719 1.422856 4.671413 0.000000 2.495845 5.971275 2.463057 1.396872 3.627644 2.841327 3.617930 2.433545 0.000000 3.709518 6.873997 2.824915 2.391892 4.235109 2.445688 4.615974 1.397091 1.393058 0.000000 4.741079 5.822355 2.500259 3.743877 3.244704 1.412196 4.546626 2.434697 4.252451 3.718645 0.000000 3.540792 2.430336 2.641544 3.675709 1.407275 3.483712 2.391590 4.861374 4.997501 5.458931 3.495686 0.000000 5.541130 7.910565 3.749015 4.182233 5.101820 2.443005 6.014752 1.403841 3.710995 2.427132 2.787070 5.890836 0.000000 2.497718 1.350252 3.628889 3.616449 2.446459 5.026050 1.389774 6.048442 4.933345 5.994149 5.688934 2.791796 7.374410 0.000000 5.999004 7.201585 3.774455 4.871511 4.637417 2.444687 5.917938 2.808356 5.082011 4.205358 1.396202 4.837904 2.409854 7.083101 0.000000 6.332547 8.134649 4.259982 5.047250 5.407809 2.822592 6.539432 2.433729 4.867003 3.706403 2.414673 5.884273 1.393805 7.820494 1.389625 0.000000 4.032427 1.349139 3.809359 4.572324 2.386561 4.824035 2.676656 6.164087 5.960665 6.619893 4.881570 1.389982 7.252525 2.319607 6.209569 7.274164 0.000000 1.010672 4.160244 3.213517 2.116172 3.202933 4.492801 2.113687 4.861347 2.828141 4.185825 5.710148 4.451194 6.258616 2.841686 6.930327 7.163422 4.758158 0.000000 2.820659 6.486566 3.442966 2.168904 4.439772 3.926698 4.130084 3.416914 1.085371 2.159007 5.337726 5.842492 4.584642 5.313930 6.137915 5.827494 6.668189 2.756750 0.000000 4.614079 7.922618 3.913700 3.373526 5.318407 3.436070 5.628094 2.162922 2.134926 1.088947 4.595729 6.547459 2.667119 6.989398 4.840991 4.057236 7.704456 4.940931 2.460695 0.000000 4.423727 3.386943 3.034297 4.292265 2.195871 3.436106 3.400836 4.858858 5.495472 5.703041 3.011690 1.082145 5.674254 3.871613 4.221398 5.418515 2.142452 5.384453 6.440701 6.769992 0.000000 4.897316 5.238008 2.771251 4.153425 3.002639 2.184797 4.394091 3.432778 4.933495 4.621566 1.083138 2.815763 3.869243 5.343544 2.123695 3.376077 4.145544 5.904297 6.006147 5.568360 2.100668 0.000000 6.196158 8.844987 4.632049 4.823408 6.038035 3.435804 6.832632 2.170326 4.062703 2.672494 3.875265 6.915335 1.088442 8.214210 3.385982 2.139172 8.259423 6.801659 4.750762 2.448411 6.746105 4.957037 0.000000 2.863925 2.081171 4.470193 4.170183 3.439864 5.901102 2.180961 6.797048 5.356291 6.554538 6.677551 3.873485 8.164957 1.082300 8.063740 8.720310 3.287600 2.820406 5.531597 7.477968 4.952331 6.393192 8.935326 0.000000 6.892800 7.672157 4.651406 5.844103 5.311373 3.425586 6.659876 3.894651 6.144568 5.291646 2.154074 5.248172 3.394612 7.723372 1.086296 2.149159 6.557522 7.854497 7.208336 5.909506 4.450589 2.434149 4.279079 8.748107 0.000000 7.404495 9.184105 5.345923 6.103195 6.480087 3.908573 7.624792 3.415317 5.825242 4.578180 3.399187 6.894041 2.152983 8.900509 2.149975 1.085981 8.280729 8.217745 6.732661 4.742124 6.353457 4.265795 2.456395 9.805555 2.476165 0.000000 5.118375 2.056381 4.755212 5.619497 3.382748 5.622657 3.761440 7.010690 6.997649 7.580072 5.452151 2.151081 8.001306 3.273483 6.691403 7.866659 1.085952 5.833087 7.736100 8.668716 2.470146 4.570476 9.042832 4.133076 6.877982 8.819622 0.000000 1.0770960 0.3513138 0.2649092 -9.92044 -9.91988 -9.91979 -9.91594 -9.91321 -9.91248 -9.91197 -9.90925 -9.90510 -9.90462 -9.90289 -9.90200 -0.93271 -0.86489 -0.80828 -0.75746 -0.75029 -0.70840 -0.69720 -0.67741 -0.66806 -0.61014 -0.58114 -0.56745 -0.56029 -0.53815 -0.50982 -0.48719 -0.47273 -0.45200 -0.44243 -0.42974 -0.41393 -0.41065 -0.40630 -0.38923 -0.38009 -0.37211 -0.36850 -0.35606 -0.34235 -0.33407 -0.33067 -0.30392 -0.30049 -0.28835 -0.27959 -0.24360 -0.23803 -0.20108 -0.19548 -0.19088 -0.08293 -0.04638 -0.03768 -0.01719 0.00459 0.05035 0.06213 0.08333 0.09718 0.11005 0.11447 0.11727 0.13220 0.13529 0.13833 0.15029 0.15130 0.15896 0.17057 0.17909 0.19296 0.20368 0.20671 0.21298 0.21848 0.23918 0.24305 0.24798 0.25128 0.27099 0.27167 0.27719 0.28443 0.28589 0.29288 0.30106 0.31067 0.31960 0.32398 0.33699 0.34271 0.34714 0.35211 0.36309 0.36533 0.37663 0.37920 0.37960 0.38390 0.39150 0.39465 0.41068 0.41562 0.41894 0.41926 0.42406 0.43656 0.44112 0.44862 0.45991 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0.23237 0.49652 0.19451 0.51929 0.23830 0.51895 0.23488 0.52092 0.25306 0.52426 0.24849 0.52033 0.23433 0.52256 0.22259 0.52057 0.24518 0.52066 0.24475 0.52170 0.23474 2.6134 2.5907 -0.0005 3.6799 -104.3909 -77.1818 -104.1025 -8.3339 0.0072 -0.0053 -9.1659 18.0433 -8.8774 -8.3339 0.0072 -0.0053 131.8254 19.0094 -0.0091 -11.7916 37.0037 -0.0025 -6.9404 2.4644 -0.0043 0.0693 -4210.7315 -1156.3621 -113.9202 -166.3029 0.1841 -32.6415 -0.0338 -0.0009 -0.0099 -752.7858 -736.3929 -276.8142 -0.0447 -0.0376 1.3455 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 0 208.17389999999995 AuxInfo=1/0/N:16,15,13,11,10,9,12,17,14,8,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s6;s4;s8s9;s6;s5;s8;s2s7;s11;s13s15;s2s12;s1;s9;s10;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756741 0.000000 2.306902 4.286922 0.000000 1.400992 4.658291 1.428746 0.000000 2.304881 2.865653 1.457932 2.312841 0.000000 3.659403 5.524799 1.440720 2.477364 2.669442 0.000000 1.400091 2.414548 2.330342 2.282309 1.443465 3.758772 0.000000 4.205789 6.759210 2.476273 2.817168 3.904584 1.453044 4.720104 0.000000 2.536137 6.067614 2.506865 1.423542 3.683961 2.912141 3.668169 2.478455 0.000000 3.749320 6.957118 2.849856 2.410314 4.271061 2.510980 4.657922 1.442157 1.392658 0.000000 4.842300 5.881449 2.536340 3.817226 3.259926 1.431325 4.610189 2.476038 4.341740 3.801355 0.000000 3.619079 2.465885 2.671718 3.724946 1.419115 3.489792 2.436736 4.895842 5.069185 5.514889 3.512272 0.000000 5.636187 8.005640 3.786440 4.248384 5.141868 2.488764 6.090291 1.431296 3.777281 2.493921 2.831121 5.942672 0.000000 2.551911 1.360975 3.677059 3.666680 2.487889 5.068190 1.410870 6.112040 5.013571 6.060783 5.744051 2.814346 7.461358 0.000000 6.097526 7.264889 3.806787 4.940824 4.655547 2.465505 5.982821 2.844067 5.163965 4.286203 1.399954 4.860632 2.442704 7.141809 0.000000 6.437882 8.229081 4.304363 5.121292 5.449753 2.864959 6.621670 2.463912 4.941608 3.778127 2.455211 5.937870 1.398120 7.906474 1.427048 0.000000 4.124432 1.375379 3.864457 4.642818 2.429307 4.855010 2.736806 6.223878 6.056405 6.699082 4.916395 1.410367 7.328485 2.345550 6.248604 7.347785 0.000000 1.017426 4.249313 3.286181 2.155710 3.287606 4.578211 2.156547 4.939907 2.876561 4.232938 5.819876 4.538354 6.364033 2.916367 7.037780 7.276999 4.861490 0.000000 2.853276 6.590484 3.496343 2.199770 4.507566 4.007168 4.184074 3.475200 1.095077 2.171525 5.436785 5.923214 4.664006 5.403535 6.231249 5.913181 6.773434 2.797183 0.000000 4.676287 8.023501 3.945922 3.413185 5.365331 3.491081 5.690090 2.185975 2.158837 1.096311 4.660536 6.608797 2.699496 7.079841 4.897499 4.094059 7.794038 5.015922 2.504245 0.000000 4.510553 3.430990 3.063637 4.346404 2.207665 3.433229 3.454889 4.886180 5.568524 5.760026 3.010487 1.092782 5.713775 3.904673 4.228111 5.459322 2.165016 5.479372 6.523249 6.824898 0.000000 4.972645 5.261257 2.788599 4.203922 2.989236 2.188508 4.428583 3.470899 5.006355 4.692521 1.093002 2.801974 3.923980 5.361233 2.156706 3.440686 4.145931 5.986877 6.087241 5.628715 2.073457 0.000000 6.263662 8.931222 4.655503 4.863619 6.069038 3.477240 6.890368 2.181445 4.092845 2.703016 3.927882 6.963826 1.096774 8.288397 3.441353 2.168106 8.331598 6.877554 4.793295 2.443694 6.787886 5.020754 0.000000 2.906047 2.096226 4.529152 4.224523 3.493775 5.959072 2.200380 6.874186 5.441053 6.628464 6.748918 3.910497 8.266944 1.096713 8.138619 8.821175 3.325578 2.883943 5.624868 7.580795 4.999855 6.426292 9.022130 0.000000 7.003324 7.739659 4.696423 5.924713 5.339525 3.455120 6.735629 3.939751 6.237229 5.381875 2.164087 5.278432 3.432114 7.787626 1.095695 2.187520 6.599082 7.973147 7.311903 5.974187 4.464266 2.478458 4.343357 8.828371 0.000000 7.519168 9.285291 5.399590 6.187001 6.530152 3.960148 7.716154 3.457359 5.908894 4.660630 3.443149 6.954047 2.168464 8.994709 2.190267 1.095242 8.359482 8.340939 6.827943 4.788941 6.399463 4.337588 2.503524 9.915281 2.516529 0.000000 5.219805 2.091217 4.815394 5.697925 3.430250 5.653736 3.831129 7.071907 7.100407 7.665157 5.481455 2.178789 8.075133 3.310749 6.724060 7.936575 1.095379 5.946383 7.849149 8.761304 2.495954 4.568746 9.116031 4.182039 6.910513 8.892922 0.000000 1.0340841 0.3445521 0.2584408 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= 186 186 186 186 186 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= 39168 LenC2= 6883 LenP2D= 23606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.95D-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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -686.001620363174 -686.066341857395 -0.064721494221 -686.143456177982 -0.077114320587 -685.872053142565 0.271403035418 -686.171994150809 -0.299941008245 -686.198746355547 -0.026752204738 -686.199174065792 -0.000427710245 -686.199202593367 -0.000028527575 -686.199204858750 -0.000002265383 -686.199223485245 -0.000018626494 -686.199223653386 -0.000000168142 -686.199223606337 0.000000047050 -686.199223725352 -0.000000119016 -686.199223728846 -0.000000003494 -686.199223728999 -0.000000000153 -686.199223729022 -0.000000000023 -686.199223729014 0.000000000008 -686.199223729 17 6.838928737118e+02 -3.732165571100e+03 1.293343414721e+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. 1.02818804e+00 1.01924362e+00 -2.15522274e-04 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 7 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 1 -0.011268199 0.036647077 0.000001634 -0.020992609 0.009830374 -0.000038551 0.014496512 -0.013752075 0.000107443 -0.003045364 0.001045369 -0.000073880 0.023255198 -0.031599351 -0.000025471 -0.021402362 -0.014259371 -0.000006535 -0.011383003 0.016166697 -0.000013348 0.005871504 -0.007538702 -0.000006273 0.015602871 0.010905391 0.000001238 -0.013064097 0.035051054 -0.000014810 0.004519454 -0.012099746 -0.000008228 0.008235431 -0.001132818 -0.000026885 0.018278742 -0.009735974 0.000017806 -0.007154113 -0.006263221 0.000048008 -0.017132950 -0.013962348 -0.000002750 0.019946969 0.014060084 0.000007651 -0.003622476 -0.018132494 0.000027735 -0.002687009 0.006051659 0.000002943 -0.001063558 0.006632649 0.000003085 0.005219120 0.001045367 0.000014928 0.004194302 -0.005342697 0.000002243 -0.007640824 -0.001819533 -0.000002328 0.002033915 0.005833420 0.000004767 -0.005705925 0.007328249 -0.000025217 0.000528864 -0.006325005 -0.000011932 0.006310444 -0.001769639 0.000003025 -0.002330835 -0.006864417 0.000013703 0.036647077 0.010845776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.211930074553 -686.211941337667 -0.000011263113 -686.211937226680 0.000004110986 -686.211943402772 -0.000006176092 -686.211943676189 -0.000000273417 -686.211943680811 -0.000000004622 -686.211943682763 -0.000000001952 -686.211943682927 -0.000000000164 -686.211943682949 -0.000000000023 -686.211943682956 -0.000000000006 -686.211943683 10 6.827768223654e+02 -3.701043632165e+03 1.278463947282e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.056903 -13.993955 -9.958485 -9.954909 -9.937211 -9.927350 -9.926662 -9.926411 -9.922101 -9.921640 -9.919819 -9.918875 -9.914939 -9.911641 -9.911054 -9.909129 -9.909070 -0.916154 -0.854478 -0.798101 -0.750588 -0.743949 -0.700404 -0.692068 -0.672572 -0.665091 -0.603031 -0.575895 -0.566254 -0.557366 -0.532077 -0.507371 -0.482683 -0.469900 -0.451322 -0.440286 -0.425727 -0.410302 -0.402873 -0.400201 -0.387807 -0.379927 -0.374601 -0.366294 -0.348736 -0.341680 -0.330135 -0.328530 -0.307212 -0.298070 -0.285147 -0.278665 -0.241521 -0.235174 -0.201599 -0.199208 -0.192044 -0.084533 -0.050426 -0.042819 -0.026555 -0.000112 0.044632 0.051775 0.079527 0.091662 0.098055 0.111195 0.113439 0.126615 0.130482 0.132498 0.139536 0.143269 0.152284 0.166127 0.171733 0.184968 0.194257 0.199658 0.210174 0.215441 0.229000 0.234246 0.247897 0.250118 0.265301 0.270452 0.272319 0.276828 0.285831 0.290460 0.297356 0.301048 0.320176 0.321427 0.327874 0.334983 0.342258 0.350646 0.351679 0.357906 0.363775 0.369911 0.373475 0.378111 0.388588 0.389941 0.400810 0.402922 0.410162 0.413050 0.417114 0.417254 0.435911 0.438839 0.439542 0.451625 0.466739 0.467036 0.480139 0.493391 0.530887 0.535407 0.558704 0.571433 0.572813 0.579349 0.589646 0.594985 0.597012 0.621683 0.637644 0.644350 0.650422 0.670575 0.681223 0.695321 0.709716 0.742839 0.768687 0.807178 0.820108 0.835336 0.866560 0.878464 0.896126 0.924440 0.941171 0.954269 0.969369 0.975986 0.984163 0.994739 1.002794 1.016856 1.081307 1.096377 1.117953 1.137627 1.147819 1.174892 1.186078 1.208043 1.233190 1.266203 1.272771 1.323789 1.391090 1.439493 1.457867 1.487587 1.538122 22.256115 22.459410 22.476326 22.537212 22.568644 22.573225 22.605181 22.625740 22.669152 22.672878 22.697165 22.729272 22.752735 22.774369 22.808251 31.506642 31.514334 22.044833 22.047039 15.953773 15.953052 15.954698 15.952870 15.953526 15.955599 15.954500 15.953494 15.951902 15.954675 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1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15909 0.83116 0.82087 0.74282 0.97040 0.98992 1.17057 0.15475 0.16581 0.46636 1.15980 0.83034 0.89350 0.73719 1.16086 0.92585 0.82395 0.27123 -0.10085 0.29089 1.17423 0.81377 0.74146 0.49151 0.91444 0.89302 0.83242 -0.14121 0.00637 0.23814 1.17435 0.81389 0.76159 0.33137 0.83050 0.94397 0.81221 -0.01824 -0.08459 0.20655 1.17431 0.81383 0.74958 0.44277 0.89839 0.92446 0.79819 -0.14649 -0.11801 0.22016 1.17434 0.81375 0.75155 0.47653 0.90979 0.92308 0.77468 -0.19546 -0.13212 0.20303 1.17432 0.81388 0.75828 0.34560 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0.51651 0.24502 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 N 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 H -0.471742 0.007238 0.035825 0.228408 0.242829 0.300838 0.169049 0.395813 -0.398470 -0.452728 -0.389490 -0.289476 -0.449907 -0.454883 -0.255999 -0.249352 -0.381721 0.310728 0.238644 0.241038 0.218573 0.222432 0.240940 0.245111 0.228354 0.229477 0.238470 0.00000 1.05100863e+00 1.02374887e+00 -7.21697841e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6714 2.6021 -0.0002 3.7293 -104.3930 -76.4419 -105.1137 -8.4482 0.0016 -0.0003 -9.0768 18.8743 -9.7975 -8.4482 0.0016 -0.0003 135.9661 20.5351 -0.0320 -12.5756 37.3818 -0.0097 -6.7883 2.3336 -0.0098 0.0038 -4292.5367 -1191.2856 -116.1065 -172.6089 0.0384 -34.3617 -0.0031 -0.0063 -0.0007 -765.6945 -756.3942 -288.5507 -0.0020 -0.0008 1.6728 0 -686.2119437 4.654E-9 9.43E-5 -6.7483763,14.0325796,-7.2842033,-6.2810102,0.0011857,-0.0002069 C01 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-0.000059757 -0.000001069 -0.000056774 0.000052052 0.000001367 208.17389999999995 AuxInfo=1/0/N:16,15,13,11,10,9,12,17,14,8,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s6;s4;s8s9;s6;s5;s8;s2s7;s11;s13s15;s2s12;s1;s9;s10;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000147615 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C15H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:16,15,13,11,10,9,12,17,14,8,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s6;s4;s8s9;s6;s5;s8;s2s7;s11;s13s15;s2s12;s1;s9;s10;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25101.inp" -scrdir="/scratch/" chk=000147615-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 000147615 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 14 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 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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| 0.000352 0.000095 0.002193 0.000651 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.449085e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1053.5909283193 190 448 190 57 57 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 0 208.17389999999995 AuxInfo=1/0/N:16,15,13,11,10,9,12,17,14,8,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s6;s4;s8s9;s6;s5;s8;s2s7;s11;s13s15;s2s12;s1;s9;s10;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756741 0.000000 2.306902 4.286922 0.000000 1.400992 4.658290 1.428746 0.000000 2.304881 2.865653 1.457933 2.312841 0.000000 3.659403 5.524799 1.440720 2.477364 2.669442 0.000000 1.400090 2.414548 2.330342 2.282309 1.443465 3.758772 0.000000 4.205789 6.759209 2.476272 2.817168 3.904584 1.453044 4.720104 0.000000 2.536137 6.067614 2.506865 1.423543 3.683961 2.912141 3.668169 2.478455 0.000000 3.749319 6.957118 2.849856 2.410314 4.271061 2.510980 4.657922 1.442157 1.392658 0.000000 4.842300 5.881449 2.536339 3.817226 3.259926 1.431325 4.610189 2.476038 4.341740 3.801355 0.000000 3.619079 2.465885 2.671719 3.724946 1.419115 3.489793 2.436736 4.895843 5.069185 5.514889 3.512272 0.000000 5.636187 8.005640 3.786440 4.248384 5.141869 2.488764 6.090291 1.431296 3.777281 2.493922 2.831122 5.942673 0.000000 2.551911 1.360976 3.677060 3.666680 2.487889 5.068190 1.410870 6.112040 5.013571 6.060783 5.744051 2.814346 7.461358 0.000000 6.097526 7.264889 3.806786 4.940824 4.655547 2.465505 5.982820 2.844066 5.163964 4.286203 1.399954 4.860632 2.442704 7.141809 0.000000 6.437882 8.229081 4.304362 5.121292 5.449753 2.864958 6.621669 2.463912 4.941608 3.778127 2.455210 5.937870 1.398120 7.906474 1.427048 0.000000 4.124431 1.375379 3.864457 4.642818 2.429307 4.855011 2.736806 6.223878 6.056405 6.699082 4.916396 1.410367 7.328485 2.345550 6.248604 7.347785 0.000000 1.017426 4.249313 3.286182 2.155710 3.287606 4.578212 2.156547 4.939907 2.876562 4.232938 5.819876 4.538354 6.364033 2.916367 7.037780 7.276999 4.861490 0.000000 2.853276 6.590484 3.496343 2.199770 4.507566 4.007168 4.184074 3.475200 1.095077 2.171525 5.436785 5.923214 4.664006 5.403535 6.231249 5.913181 6.773434 2.797183 0.000000 4.676288 8.023501 3.945922 3.413186 5.365332 3.491081 5.690091 2.185975 2.158838 1.096311 4.660536 6.608798 2.699496 7.079842 4.897499 4.094059 7.794039 5.015923 2.504245 0.000000 4.510553 3.430990 3.063637 4.346404 2.207666 3.433229 3.454889 4.886180 5.568524 5.760026 3.010487 1.092783 5.713776 3.904673 4.228111 5.459322 2.165016 5.479372 6.523249 6.824899 0.000000 4.972645 5.261257 2.788599 4.203922 2.989236 2.188508 4.428583 3.470899 5.006355 4.692522 1.093002 2.801974 3.923980 5.361233 2.156706 3.440686 4.145931 5.986877 6.087242 5.628716 2.073456 0.000000 6.263662 8.931221 4.655502 4.863619 6.069037 3.477239 6.890367 2.181445 4.092845 2.703016 3.927881 6.963826 1.096774 8.288397 3.441352 2.168105 8.331598 6.877554 4.793295 2.443694 6.787886 5.020754 0.000000 2.906047 2.096226 4.529153 4.224523 3.493774 5.959072 2.200381 6.874186 5.441053 6.628464 6.748918 3.910497 8.266944 1.096713 8.138619 8.821174 3.325579 2.883943 5.624869 7.580796 4.999855 6.426292 9.022130 0.000000 7.003323 7.739659 4.696423 5.924713 5.339526 3.455119 6.735629 3.939752 6.237230 5.381875 2.164087 5.278433 3.432114 7.787626 1.095695 2.187520 6.599082 7.973148 7.311904 5.974188 4.464266 2.478458 4.343357 8.828371 0.000000 7.519168 9.285291 5.399590 6.187002 6.530153 3.960148 7.716154 3.457359 5.908894 4.660631 3.443148 6.954047 2.168465 8.994709 2.190266 1.095243 8.359482 8.340940 6.827944 4.788941 6.399463 4.337588 2.503524 9.915282 2.516528 0.000000 5.219805 2.091217 4.815395 5.697925 3.430250 5.653736 3.831130 7.071908 7.100408 7.665157 5.481456 2.178789 8.075133 3.310750 6.724061 7.936575 1.095379 5.946383 7.849150 8.761305 2.495954 4.568746 9.116031 4.182039 6.910513 8.892922 0.000000 C15H10N2 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 0 208.17389999999995 AuxInfo=1/0/N:16,15,13,11,10,9,12,17,14,8,6,5,4,7,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:27NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s3;s3;s3;s1s5;s6;s4;s8s9;s6;s5;s8;s2s7;s11;s13s15;s2s12;s1;s9;s10;s12;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0340841 0.3445521 0.2584408 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= 39168 LenC2= 6883 LenP2D= 23606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.95D-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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -686.031575758637 -686.081753547668 -0.050177789031 -686.148139036920 -0.066385489251 -685.961937227994 0.186201808925 -686.197581479129 -0.235644251134 -686.211181436184 -0.013599957055 -686.211896842228 -0.000715406044 -686.211944681196 -0.000047838968 -686.211945390367 -0.000000709171 -686.211948366637 -0.000002976270 -686.211948048953 0.000000317684 -686.211948562267 -0.000000513314 -686.211948598979 -0.000000036712 -686.211948609388 -0.000000010409 -686.211948609773 -0.000000000385 -686.211948609791 -0.000000000018 -686.211948609809 -0.000000000018 -686.211948610 17 6.827767851294e+02 -3.701043560084e+03 1.278463898025e+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= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121559. 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= 9.02D-15 1.19D-09 XBig12= 9.00D+02 2.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.02D-15 1.19D-09 XBig12= 1.60D+02 1.76D+00. 81 vectors produced by pass 2 Test12= 9.02D-15 1.19D-09 XBig12= 1.85D+00 1.23D-01. 81 vectors produced by pass 3 Test12= 9.02D-15 1.19D-09 XBig12= 2.10D-03 4.43D-03. 68 vectors produced by pass 4 Test12= 9.02D-15 1.19D-09 XBig12= 4.76D-07 8.48D-05. 16 vectors produced by pass 5 Test12= 9.02D-15 1.19D-09 XBig12= 2.14D-11 6.41D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.19D-09 XBig12= 3.40D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.670 -1.906 202.090 0.002 0.000 66.549 592.926 -9.147 480.415 0.008 -0.001 101.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1632.600S 2017-07-23T20:17:30.000+02:00 -14.05690 -13.99396 -9.95849 -9.95491 -9.93721 -9.92735 -9.92666 -9.92641 -9.92210 -9.92164 -9.91982 -9.91888 -9.91494 -9.91164 -9.91106 -9.90913 -9.90907 -0.91615 -0.85448 -0.79810 -0.75059 -0.74395 -0.70040 -0.69207 -0.67257 -0.66509 -0.60303 -0.57590 -0.56625 -0.55737 -0.53208 -0.50737 -0.48268 -0.46990 -0.45132 -0.44029 -0.42573 -0.41030 -0.40287 -0.40020 -0.38781 -0.37993 -0.37460 -0.36629 -0.34874 -0.34168 -0.33014 -0.32853 -0.30721 -0.29807 -0.28515 -0.27866 -0.24152 -0.23517 -0.20160 -0.19921 -0.19204 -0.08453 -0.05043 -0.04282 -0.02656 -0.00011 0.04463 0.05177 0.07952 0.09166 0.09805 0.11119 0.11344 0.12661 0.13048 0.13250 0.13954 0.14327 0.15228 0.16613 0.17173 0.18496 0.19426 0.19966 0.21017 0.21544 0.22900 0.23424 0.24789 0.25011 0.26530 0.27045 0.27231 0.27683 0.28583 0.29046 0.29736 0.30104 0.32017 0.32142 0.32787 0.33498 0.34226 0.35064 0.35168 0.35790 0.36377 0.36991 0.37347 0.37811 0.38858 0.38994 0.40081 0.40292 0.41015 0.41305 0.41711 0.41725 0.43591 0.43884 0.43954 0.45162 0.46674 0.46704 0.48014 0.49339 0.53089 0.53541 0.55870 0.57143 0.57281 0.57935 0.58965 0.59499 0.59701 0.62168 0.63765 0.64435 0.65042 0.67058 0.68122 0.69532 0.70972 0.74284 0.76869 0.80718 0.82011 0.83534 0.86656 0.87846 0.89613 0.92444 0.94117 0.95427 0.96937 0.97599 0.98416 0.99474 1.00279 1.01686 1.08130 1.09638 1.11795 1.13762 1.14782 1.17489 1.18608 1.20804 1.23319 1.26620 1.27277 1.32379 1.39109 1.43949 1.45787 1.48759 1.53812 22.25611 22.45941 22.47632 22.53721 22.56864 22.57322 22.60518 22.62574 22.66915 22.67288 22.69716 22.72927 22.75273 22.77437 22.80825 31.50664 31.51433 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 N 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 H -0.471744 0.007245 0.035853 0.228395 0.242816 0.300837 0.169053 0.395797 -0.398463 -0.452726 -0.389491 -0.289476 -0.449898 -0.454890 -0.255997 -0.249352 -0.381726 0.310728 0.238645 0.241038 0.218573 0.222431 0.240940 0.245112 0.228354 0.229479 0.238470 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 17 N N C C C C C C C C C C C C C C C -0.161016 0.007245 0.035853 0.228395 0.242816 0.300837 0.169053 0.395797 -0.159819 -0.211689 -0.167060 -0.070903 -0.208958 -0.209778 -0.027643 -0.019873 -0.143256 0.00000 1.04405362e+00 1.03083323e+00 -7.24443572e-05 2.86669620e+02 -1.90562499e+00 2.02090344e+02 2.18911143e-03 -2.64701401e-04 6.65487606e+01 -11.4992 -0.0007 -0.0002 0.0007 5.1002 8.8472 78.6045 88.9776 155.9588 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 78.6007 88.9723 155.9587 168.2891 206.0915 295.9597 325.4458 335.3458 370.2906 413.3718 437.7446 480.6711 518.9728 525.7864 531.6925 542.0763 562.0619 606.0673 608.2360 655.1799 690.6191 694.6799 746.9263 755.0614 772.1383 804.2566 814.3264 815.0094 828.7074 857.9195 879.2969 893.1687 946.1758 947.7364 951.5893 967.9726 989.6097 1007.9673 1021.0520 1045.8808 1109.9599 1149.3275 1165.5693 1173.9767 1209.2550 1232.6256 1237.5434 1251.8569 1282.5100 1305.0147 1333.1637 1356.2663 1390.5904 1397.4276 1425.4104 1436.9903 1447.5353 1460.4761 1467.2308 1541.9518 1552.2465 1574.1080 1591.5577 1612.0274 1632.4699 3115.3577 3120.2165 3127.5888 3134.6365 3137.9264 3151.6300 3156.5337 3169.3635 3178.7660 3610.1946 4.6047 4.3907 5.5621 4.7723 4.1729 4.0965 5.0347 5.5029 7.0439 3.0064 2.8293 5.8887 1.5968 1.9197 7.5205 4.5062 3.2553 7.8636 4.6561 6.5996 6.0529 3.1647 6.0329 1.3327 3.9578 2.6917 1.3909 5.1057 1.6209 5.8871 1.8034 1.4567 1.3867 6.0452 1.3765 1.4083 1.3511 5.0248 2.3399 2.2601 2.2493 1.2835 2.2609 1.1067 1.7171 1.6340 1.5515 1.9449 2.6103 2.0766 4.4777 1.8602 2.6130 3.4389 3.7716 3.0254 2.1244 3.3412 3.6259 5.0978 7.1702 5.8891 6.5029 7.4170 6.9630 1.0914 1.0871 1.0869 1.0892 1.0892 1.0979 1.0959 1.0977 1.0944 1.0805 0.0168 0.0205 0.0797 0.0796 0.1044 0.2114 0.3142 0.3646 0.5691 0.3027 0.3194 0.8016 0.2534 0.3127 1.2526 0.7801 0.6059 1.7018 1.0149 1.6691 1.7009 0.8998 1.9830 0.4477 1.3903 1.0258 0.5434 1.9981 0.6558 2.5530 0.8215 0.6847 0.7314 3.1992 0.7344 0.7774 0.7796 3.0079 1.4373 1.4566 1.6327 0.9989 1.8097 0.8987 1.4794 1.4628 1.3999 1.7958 2.5296 2.0837 4.6889 2.0160 2.9771 3.9566 4.5150 3.6808 2.6227 4.1989 4.5990 7.1412 10.1789 8.5975 9.7052 11.3559 10.9329 6.2410 6.2360 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