Gaussian 09 GINC-KIMIK2069 CBGUSER 000029216 EM64L-G09RevD.01 3-May-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 210.1914999999999 0 1 AuxInfo=1/0/N:15,11,14,13,10,9,7,6,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26SO1NN2NC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s1;s4s6;s1s3s4;s6;s7;s3;s2s3s5;s9;s10s13;s5;s9;s10;s11;s11;s11;s13;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13887.inp" -scrdir="/scratch/" chk=000029216.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 000029216 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 11 11 11 13 13 14 15 15 15 6 8 12 8 11 12 7 8 12 15 23 7 9 10 13 16 14 17 18 19 20 14 21 22 24 25 26 1.7242 1.7105 1.234 1.3697 1.505 1.4528 1.3872 1.3125 1.3966 1.4453 1.0118 1.3981 1.4042 1.4118 1.3972 1.0858 1.3978 1.0864 1.0942 1.0942 1.093 1.3905 1.0869 1.0866 1.0929 1.0931 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 11 7 12 12 15 1 1 7 4 4 6 1 1 3 6 6 13 7 7 14 3 3 3 18 18 19 2 2 3 9 9 14 10 10 13 5 5 5 24 24 25 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 11 12 12 8 15 23 23 7 9 9 6 10 10 3 4 4 13 16 16 14 17 17 18 19 20 19 20 20 3 5 5 14 21 21 13 22 22 24 25 26 25 26 26 89.6678 121.9172 121.9225 116.1604 109.5698 122.3999 120.8474 116.6833 109.088 129.0334 121.8786 115.169 126.1558 118.6752 115.8616 116.5054 127.633 118.2895 121.2498 120.4606 119.7523 120.3134 119.9343 109.3495 109.3534 110.9552 111.6481 107.7608 107.7657 122.8483 121.47 115.6798 120.8648 119.4698 119.6654 120.5396 119.6298 119.8305 108.6351 109.7891 108.7166 109.5217 110.0181 110.135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 11 12 12 8 8 8 12 12 12 8 8 11 11 8 8 7 7 15 15 23 23 12 12 12 23 23 23 1 1 9 9 1 1 7 7 4 4 6 6 6 6 16 16 7 7 17 17 9 9 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 7 7 8 8 12 12 12 12 15 15 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 7 9 3 4 1 4 1 4 18 19 20 18 19 20 2 5 2 5 6 10 1 3 2 3 2 3 24 25 26 24 25 26 4 10 4 10 13 16 13 16 14 17 14 17 14 21 14 21 13 22 13 22 10 22 10 22 0.0071 -179.9835 179.9368 -0.0074 0.0637 -179.9993 -179.9421 -0.0051 61.2234 -61.3073 179.9538 -118.7711 118.6981 -0.0407 179.9914 -0.5098 -0.0141 179.4847 0.0007 179.999 0.0052 -179.9315 0.0086 -179.4976 176.8785 -2.6277 73.7363 -46.0073 -166.5492 -103.2562 137.0002 16.4583 -0.006 179.9956 179.9854 -0.013 179.9992 -0.0089 0.0097 -179.9984 -179.9866 0.0037 0.0117 -179.9981 -0.0051 180.0 -179.997 0.0081 -0.0074 179.9938 -179.9977 0.0035 0.0042 -179.9971 179.999 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34277 LenC2= 6153 LenP2D= 20329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.60D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00713 0.01061 0.01230 0.01453 0.01815 0.01917 0.01948 0.02008 0.02025 0.02050 0.02079 0.02117 0.02154 0.02157 0.02180 0.02280 0.04847 0.06430 0.07125 0.07478 0.07568 0.07697 0.13154 0.14429 0.15944 0.16000 0.16000 0.16000 0.16009 0.16018 0.16042 0.16068 0.16094 0.16797 0.21335 0.21988 0.22417 0.23393 0.24036 0.24898 0.25045 0.25665 0.26599 0.28382 0.29860 0.33348 0.34153 0.34335 0.34375 0.34462 0.34554 0.34579 0.35186 0.35202 0.35280 0.35302 0.38188 0.39558 0.39881 0.41086 0.43366 0.44134 0.45405 0.46038 0.46192 0.46856 0.49452 0.51085 0.58102 0.85644 0.88051 RFO step: Lambda=-5.70480116D-07. 1 2 3 0.00128662 0.00000244 0.00000000 0.00000236 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.43774 3.52193 2.39293 2.60914 2.79467 2.77452 2.65553 2.51294 2.58051 2.77030 1.96718 2.70640 2.65723 2.67383 2.67369 2.06772 2.66414 2.06735 2.08807 2.08802 2.07868 2.68286 2.06921 2.06973 2.09098 2.08504 2.08306 1.51754 2.08218 2.17080 2.03020 1.96793 2.09647 2.04780 2.13877 1.92603 2.22936 2.12779 2.01362 2.18690 2.08267 2.07839 1.99967 2.20513 2.05956 2.11993 2.10370 2.07734 2.08545 2.12039 1.93218 1.93207 1.86469 1.91235 1.91093 1.91098 2.08372 2.18654 2.01292 2.10698 2.08361 2.09260 2.11203 2.08551 2.08565 1.94951 1.92717 1.90027 1.87747 1.90121 1.90770 -0.00003 3.14152 -3.14030 0.00013 -0.00081 -3.14109 3.13856 -0.00172 1.06044 -1.06379 3.13992 -2.07911 2.07984 0.00037 -3.13710 0.00684 0.00233 -3.13691 0.00017 -3.14136 -0.00019 3.14014 0.00900 -3.13510 3.13282 -0.01128 1.31821 -0.77022 -2.86469 -1.80465 2.39011 0.29563 -0.00007 3.14146 3.14157 -0.00008 -3.14147 0.00001 0.00007 3.14155 3.14157 0.00009 0.00005 -3.14143 -0.00002 3.14152 -3.14150 0.00004 0.00000 -3.14155 3.14148 -0.00007 -0.00001 3.14154 -3.14155 0.00000 0.00000 0.00018 0.00021 0.00011 0.00004 0.00005 0.00013 0.00013 -0.00005 -0.00003 0.00008 0.00006 -0.00006 -0.00010 -0.00003 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00008 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00019 0.00014 0.00004 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00006 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00005 -0.00003 -0.00002 0.00003 -0.00004 0.00001 0.00001 0.00001 0.00005 -0.00004 -0.00002 -0.00001 -0.00019 0.00000 0.00019 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00003 -0.00003 -0.00005 0.00004 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00004 0.00003 0.00003 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00030 0.00082 0.00005 -0.00006 -0.00012 0.00008 0.00004 -0.00007 -0.00013 0.00002 0.00010 0.00004 0.00000 -0.00001 0.00005 0.00002 0.00004 0.00001 0.00003 0.00003 0.00004 0.00004 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00012 0.00003 -0.00001 -0.00002 0.00018 -0.00005 -0.00013 0.00019 0.00008 -0.00008 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00014 0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00003 0.00003 -0.00009 -0.00008 0.00005 0.00006 -0.00017 0.00024 -0.00007 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00014 -0.00014 -0.00011 -0.00011 -0.00004 0.00002 -0.00002 -0.00006 0.00000 -0.00004 -0.00042 0.00000 -0.00039 0.00002 0.00001 0.00000 0.00000 0.00000 0.00015 -0.00029 0.00028 -0.00016 0.00041 0.00044 0.00043 0.00028 0.00030 0.00030 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 0.00067 -0.00001 0.00017 0.00022 0.00017 0.00022 0.00001 0.00008 0.00003 -0.00013 0.00024 0.00002 -0.00017 -0.00011 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00005 -0.00006 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00008 -0.00038 0.00010 0.00028 0.00007 0.00008 0.00032 -0.00040 0.00015 0.00016 -0.00031 -0.00008 -0.00002 0.00010 0.00024 -0.00022 -0.00002 0.00022 -0.00018 -0.00004 0.00007 -0.00007 0.00000 -0.00002 -0.00001 0.00035 -0.00024 -0.00005 -0.00003 -0.00016 -0.00010 0.00026 -0.00002 0.00011 -0.00009 -0.00006 0.00012 -0.00006 -0.00005 -0.00028 0.00021 0.00011 -0.00002 0.00003 -0.00008 -0.00002 -0.00008 0.00009 0.00004 -0.00016 0.00006 -0.00014 -0.00003 0.00029 0.00011 -0.00006 0.00027 0.00009 0.00012 0.00024 0.00014 0.00027 0.00001 0.00003 -0.00008 0.00012 0.00019 0.00006 -0.00019 -0.00032 0.00360 0.00368 0.00368 0.00399 0.00407 0.00407 0.00006 0.00004 0.00000 -0.00002 -0.00006 -0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00024 0.00149 0.00004 0.00011 0.00010 0.00025 0.00025 -0.00006 -0.00005 0.00005 -0.00003 0.00028 0.00001 -0.00018 -0.00005 0.00004 0.00002 -0.00002 0.00003 0.00002 0.00009 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00005 -0.00005 -0.00035 0.00009 0.00026 0.00025 0.00003 0.00018 -0.00022 0.00023 0.00008 -0.00032 -0.00008 -0.00004 0.00012 0.00027 -0.00036 0.00009 0.00023 -0.00018 -0.00005 0.00006 -0.00011 0.00005 0.00001 0.00002 0.00026 -0.00032 0.00000 0.00004 -0.00033 0.00015 0.00019 -0.00004 0.00012 -0.00008 -0.00005 0.00013 -0.00007 -0.00001 -0.00030 0.00024 0.00007 -0.00004 0.00003 -0.00007 -0.00002 -0.00009 0.00009 -0.00010 -0.00030 -0.00005 -0.00025 -0.00007 0.00031 0.00009 -0.00012 0.00026 0.00005 -0.00030 0.00024 -0.00025 0.00029 0.00002 0.00003 -0.00008 0.00012 0.00034 -0.00023 0.00009 -0.00048 0.00400 0.00411 0.00411 0.00426 0.00437 0.00437 0.00005 0.00004 0.00000 -0.00001 -0.00005 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 3.43750 3.52342 2.39297 2.60925 2.79477 2.77477 2.65578 2.51288 2.58045 2.77036 1.96715 2.70668 2.65724 2.67366 2.67364 2.06776 2.66416 2.06734 2.08810 2.08804 2.07877 2.68285 2.06921 2.06975 2.09103 2.08502 2.08312 1.51749 2.08182 2.17090 2.03046 1.96818 2.09650 2.04799 2.13855 1.92627 2.22944 2.12748 2.01354 2.18686 2.08278 2.07866 1.99930 2.20522 2.05979 2.11975 2.10364 2.07741 2.08533 2.12045 1.93219 1.93209 1.86496 1.91203 1.91093 1.91101 2.08339 2.18669 2.01311 2.10694 2.08373 2.09251 2.11197 2.08564 2.08557 1.94950 1.92687 1.90051 1.87755 1.90117 1.90773 -0.00010 3.14150 -3.14039 0.00022 -0.00092 -3.14140 3.13851 -0.00197 1.06037 -1.06348 3.14001 -2.07922 2.08011 0.00042 -3.13739 0.00708 0.00209 -3.13662 0.00019 -3.14133 -0.00027 3.14025 0.00934 -3.13533 3.13291 -0.01176 1.32221 -0.76611 -2.86058 -1.80039 2.39448 0.30000 -0.00002 3.14150 3.14157 -0.00010 -3.14152 -0.00002 0.00008 3.14158 3.14157 0.00008 0.00005 -3.14143 -0.00002 3.14153 -3.14152 0.00002 0.00001 -3.14156 3.14149 -0.00008 -0.00003 3.14154 -3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000052 0.007592 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.635353e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 5 5 5 6 6 7 9 9 10 10 11 11 11 13 13 14 15 15 15 6 8 12 8 11 12 7 8 12 15 23 7 9 10 13 16 14 17 18 19 20 14 21 22 24 25 26 1.8192 1.8637 1.2663 1.3807 1.4789 1.4682 1.4052 1.3298 1.3655 1.466 1.041 1.4322 1.4061 1.4149 1.4149 1.0942 1.4098 1.094 1.105 1.1049 1.1 1.4197 1.095 1.0953 1.1065 1.1034 1.1023 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 6 8 8 11 7 12 12 15 1 1 7 4 4 6 1 1 3 6 6 13 7 7 14 3 3 3 18 18 19 2 2 3 9 9 14 10 10 13 5 5 5 24 24 25 1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 11 12 12 8 15 23 23 7 9 9 6 10 10 3 4 4 13 16 16 14 17 17 18 19 20 19 20 20 3 5 5 14 21 21 13 22 22 24 25 26 25 26 26 86.9484 119.2999 124.3779 116.322 112.7538 120.1187 117.3305 122.5425 110.3536 127.733 121.9135 115.3717 125.3003 119.328 119.083 114.5725 126.3445 118.0042 121.4629 120.5329 119.023 119.4874 121.4896 110.7056 110.6995 106.8391 109.5697 109.4881 109.4908 119.3884 125.2795 115.3319 120.7209 119.3822 119.8969 121.0104 119.4908 119.4988 111.6984 110.4185 108.8772 107.5712 108.9315 109.3031 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 8 6 6 11 11 12 12 8 8 8 12 12 12 8 8 11 11 8 8 7 7 15 15 23 23 12 12 12 23 23 23 1 1 9 9 1 1 7 7 4 4 6 6 6 6 16 16 7 7 17 17 9 9 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 6 6 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 7 7 8 8 12 12 12 12 15 15 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 7 9 3 4 1 4 1 4 18 19 20 18 19 20 2 5 2 5 6 10 1 3 2 3 2 3 24 25 26 24 25 26 4 10 4 10 13 16 13 16 14 17 14 17 14 21 14 21 13 22 13 22 10 22 10 -0.0017 179.9956 -179.926 0.0073 -0.0466 -179.9713 179.8261 -0.0986 60.7588 -60.9508 179.904 -119.124 119.1663 0.0212 -179.7424 0.3919 0.1337 -179.7319 0.0096 -179.9866 -0.0109 179.9167 0.5157 -179.6277 179.4971 -0.6463 75.528 -44.1304 -164.1348 -103.3987 136.943 16.9386 -0.0038 179.9927 179.9987 -0.0048 -179.993 0.0005 0.0041 179.9975 179.9988 0.0052 0.0027 -179.9909 -0.0013 179.9956 -179.9948 0.0021 0.0 -179.9978 179.9935 -0.0043 -0.0007 179.997 -179.9976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1914999999999 AuxInfo=1/0/N:15,11,14,13,10,9,7,6,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26SO1NN2NC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s1;s4s6;s1s3s4;s6;s7;s3;s2s3s5;s9;s10s13;s5;s9;s10;s11;s11;s11;s13;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.975269 0.000000 2.616398 2.361887 0.000000 2.579221 4.178659 2.407101 0.000000 4.491748 2.296295 2.412434 2.585652 0.000000 1.724230 6.018140 3.744660 2.351382 4.872626 0.000000 2.550384 5.529673 3.542770 1.387250 3.945960 1.398135 0.000000 1.710479 3.597063 1.369660 1.312542 2.783963 2.421674 2.206132 0.000000 2.827428 7.417929 5.123503 3.666574 6.233777 1.404206 2.449544 3.820958 0.000000 3.897718 6.639865 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74101 1.22738 0.97737 1.00651 1.09028 0.81724 1.79149 1.79989 1.80778 0.21089 0.20931 0.20881 0.62433 0.73621 0.82752 0.25226 0.47119 0.84859 1.13244 0.85926 0.96886 0.84009 1.05160 1.28556 1.07271 0.22172 0.43549 0.39988 1.15915 0.83110 0.81810 0.70946 0.95034 0.95679 1.18390 0.02641 0.11034 0.42327 1.15957 0.83044 0.86752 0.75005 0.97882 1.05631 0.95332 0.09003 0.13878 0.32278 1.15910 0.83121 0.82385 0.69361 1.03272 0.92991 1.17053 0.17674 0.08364 0.49021 1.17424 0.81384 0.74485 0.64975 0.93292 0.88025 0.85520 0.01933 0.02720 0.28862 1.17431 0.81391 0.77007 0.25912 0.86183 0.93444 0.82533 0.00966 -0.21968 0.19455 1.17425 0.81412 0.77681 0.40502 0.88477 0.89865 0.85395 0.00349 0.10068 0.23811 1.17434 0.81410 0.75071 0.52746 0.90072 0.95171 0.77940 0.00717 0.14963 0.22271 1.17435 0.81408 0.75294 0.52727 0.92133 0.93765 0.77053 0.03326 0.18505 0.23801 1.17423 0.81435 0.73417 0.71618 0.98425 0.74546 0.96521 0.21967 0.07960 0.19649 1.17444 0.81437 0.78604 0.14627 0.85877 0.85208 0.79590 0.06219 0.10461 0.16022 1.17436 0.81415 0.75507 0.51232 0.94395 0.91670 0.77038 0.15218 -0.04237 0.24385 1.17437 0.81414 0.75659 0.50301 0.92793 0.93719 0.76312 0.02938 0.05722 0.24603 1.17421 0.81444 0.73753 0.67301 0.90006 0.84417 0.96651 0.14929 0.11973 0.22374 0.51832 0.23389 0.51728 0.22886 0.51297 0.24086 0.51294 0.24045 0.50354 0.20262 0.51900 0.24482 0.51913 0.24397 0.47621 0.13173 0.51603 0.24615 0.51280 0.23696 0.51682 0.27214 3.2537 -0.3849 0.0773 3.2773 -101.6842 -80.6557 -98.2623 -0.7035 -0.0683 0.0412 -8.1501 12.8784 -4.7282 -0.7035 -0.0683 0.0412 137.9583 41.5514 0.2151 -13.3315 20.7659 -0.6394 -12.4811 8.9898 -0.3733 -0.0477 -4057.1770 -1210.3995 -117.0430 -7.8897 5.7931 57.1943 -2.5393 -1.3497 1.2564 -731.2726 -707.0639 -243.5135 -1.4414 0.4864 10.0955 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 0 210.1914999999999 AuxInfo=1/0/N:15,11,14,13,10,9,7,6,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26SO1NN2NC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s1;s4s6;s1s3s4;s6;s7;s3;s2s3s5;s9;s10s13;s5;s9;s10;s11;s11;s11;s13;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158877 0.000000 2.807380 2.363011 0.000000 2.702412 4.259400 2.418859 0.000000 4.695448 2.337865 2.394995 2.659636 0.000000 1.819172 6.174549 3.883767 2.398022 5.005471 0.000000 2.678214 5.636736 3.611492 1.405244 4.028388 1.432165 0.000000 1.863725 3.641820 1.380699 1.329788 2.833679 2.534142 2.277840 0.000000 2.901303 7.578502 5.273149 3.712569 6.360970 1.406147 2.481436 3.936832 0.000000 4.030503 6.715472 4.894897 2.504933 4.795380 2.457282 1.414931 3.627918 2.868832 0.000000 3.029378 2.754348 1.478874 3.733624 3.726519 4.594026 4.717765 2.468180 5.872831 6.092387 0.000000 4.216112 1.266286 1.468211 3.001105 1.365545 5.018661 4.389032 2.520166 6.424278 5.449197 2.503655 0.000000 4.166698 8.393195 6.204269 4.228100 6.850507 2.418130 2.827769 4.824502 1.414858 2.462812 7.009826 7.170561 0.000000 4.605101 8.017669 6.045356 3.759823 6.184261 2.800443 2.434160 4.699660 2.463677 1.409801 7.098368 6.755709 1.419711 0.000000 6.160995 2.842224 3.766139 3.991285 1.465982 6.381883 5.282408 4.298414 7.699403 5.817481 4.957329 2.454152 8.053968 7.227274 0.000000 3.131608 8.158653 5.802883 4.584360 7.177729 2.186463 3.477775 4.557673 1.094189 3.963006 6.156408 7.077799 2.184506 3.456413 8.566515 0.000000 4.847060 6.675761 5.168228 2.772304 4.534360 3.448549 2.173185 4.064593 3.962778 1.093995 6.504822 5.429728 3.461173 2.189887 5.325108 5.056963 0.000000 2.915005 3.505155 2.136242 4.061286 4.376025 4.559867 4.872328 2.789349 5.740010 6.257780 1.104961 3.236887 6.941049 7.155594 5.628368 5.915208 6.762058 0.000000 2.918654 3.506879 2.136145 4.062431 4.373738 4.563352 4.874748 2.790548 5.744028 6.260208 1.104933 3.237074 6.944846 7.158733 5.629184 5.919643 6.763884 1.805466 0.000000 4.124893 2.173758 2.083156 4.499206 3.821403 5.638486 5.625931 3.348184 6.945746 6.954099 1.099990 2.462654 8.044016 8.043929 4.809490 7.254356 7.250720 1.800525 1.800532 0.000000 5.066776 9.473949 7.258945 5.322872 7.943748 3.412485 3.922689 5.883199 2.172790 3.449775 7.995607 8.257639 1.094978 2.182718 9.134476 2.508001 4.361962 7.876376 7.880448 9.049457 0.000000 5.699247 8.884676 7.021236 4.664188 6.915098 3.895622 3.426995 5.704672 3.449517 2.169650 8.135185 7.618409 2.178643 1.095255 7.822490 4.353116 2.520502 8.210952 8.214022 9.052395 2.504805 0.000000 4.201566 3.235046 2.504224 1.792917 1.040985 4.190664 3.081132 2.386244 5.492892 3.760911 3.973454 2.062440 5.877920 5.156127 2.207843 6.377109 3.504641 4.523441 4.523696 4.331649 6.966351 5.874332 0.000000 6.649057 3.074301 4.219494 4.567212 2.138433 6.914750 5.840466 4.820835 8.226569 6.364610 5.308675 2.898333 8.585074 7.759597 1.106498 9.079948 5.861148 5.827018 6.129720 5.073160 9.658773 8.338558 2.859134 0.000000 6.645187 2.658999 4.077334 4.700670 2.120166 7.041969 6.029620 4.821461 8.386998 6.644749 5.071104 2.672656 8.818409 8.046927 1.103354 9.205643 6.193520 5.872440 5.650186 4.741014 9.902838 8.669369 2.996283 1.782936 0.000000 6.583080 3.889316 4.483985 4.137636 2.099965 6.512542 5.266259 4.741815 7.740588 5.540391 5.794797 3.338038 7.906975 6.929778 1.102310 8.686363 4.877244 6.466169 6.385020 5.765675 8.956763 7.394475 2.404904 1.797460 1.799047 0.000000 1.0809180 0.3305715 0.2539778 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6786 NPrTT= 34277 LenC2= 6116 LenP2D= 20155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1023.96097563964 -1023.60373562253 0.357240017115 -1024.19408547629 -0.590349853765 -1024.25308318117 -0.058997704874 -1024.30465090591 -0.051567724743 -1024.32059885831 -0.015947952396 -1024.32239079305 -0.001791934743 -1024.32251185194 -0.000121058886 -1024.32254583639 -0.000033984455 -1024.32254723499 -0.000001398597 -1024.32251219650 0.000035038492 -1024.32251228631 -0.000000089817 -1024.32251227975 0.000000006566 -1024.32251236271 -0.000000082960 -1024.32251237556 -0.000000012853 -1024.32251237588 -0.000000000316 -1024.32251237591 -0.000000000029 -1024.32251237591 -0.000000000003 -1024.32251238 18 1.021313661545e+03 -4.558781782153e+03 1.436456788648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28009323e+00 -1.51424924e-01 3.04045688e-02 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 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015558012 -0.078724529 0.000098445 -0.040066130 -0.021067868 -0.001183796 -0.032374110 0.000725977 -0.000128722 0.001410946 0.022725667 0.000865814 -0.003833624 -0.020230899 -0.002777903 0.036262539 0.001645029 -0.000025483 0.010258527 0.029726698 -0.000079758 -0.037806651 0.005718080 -0.000362269 -0.004521253 -0.007288973 0.000039347 -0.004756230 0.007031294 0.000004840 0.007602136 0.014517630 0.000040124 0.034773218 0.042261088 0.001759118 0.013783859 -0.014217320 0.000029124 -0.005457761 0.016396332 -0.000029439 -0.006879161 -0.007596340 0.001455621 0.001924393 -0.005709064 0.000010081 -0.004116300 0.004265077 -0.000029350 0.004357869 -0.005079150 0.003649329 0.004344809 -0.005088295 -0.003640817 -0.004609787 0.009299783 -0.000061377 0.005500380 -0.001764832 0.000004229 0.003257005 0.004798839 -0.000012418 0.019880054 -0.007240614 -0.001354548 -0.009079481 0.006634086 0.005836420 -0.007412541 0.002397971 -0.002709768 0.001999284 0.005864332 -0.001396846 0.078724529 0.015831442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.34741739750 -1024.34744511561 -0.000027718114 -1024.34744323840 0.000001877218 -1024.34744551551 -0.000002277116 -1024.34744554255 -0.000000027040 -1024.34744556268 -0.000000020133 -1024.34744556426 -0.000000001572 -1024.34744556432 -0.000000000067 -1024.34744556431 0.000000000015 -1024.34744556429 0.000000000017 -1024.34744556 10 1.020306129397e+03 -4.517071343912e+03 1.416228852889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 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 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0.24855 0.50928 0.24846 0.49982 0.20836 0.51493 0.25344 0.51517 0.25386 0.46050 0.14157 0.51004 0.24984 0.50795 0.23691 0.51222 0.27288 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 S O N N N C C C C C C C C C C H H H H H H H H H H H 0.239662 -0.298081 -0.164501 -0.191702 -0.388091 -0.342406 0.422711 -0.088710 -0.277759 -0.352937 -0.635240 0.278971 -0.245148 -0.205273 -0.595612 0.245931 0.251239 0.242167 0.242269 0.291824 0.231627 0.230964 0.397928 0.240124 0.255143 0.214898 0.00000 1.21330682e+00 1.82179693e-01 -6.65577691e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0839 0.4631 -0.0169 3.1185 -100.3979 -81.1986 -99.2934 -2.6060 0.1406 0.0025 -6.7680 12.4313 -5.6634 -2.6060 0.1406 0.0025 136.3011 54.6926 -0.2320 -15.0171 29.9909 -1.3062 -14.7893 12.7431 -0.5741 -0.0971 -4180.6773 -1266.9333 -119.3124 -28.3562 9.4376 57.0089 -3.9653 -0.3333 -0.1993 -755.0567 -738.0646 -254.9680 0.0936 0.4129 15.0670 0 -1024.3474456 3.79E-9 8.243E-5 -5.0318126,9.2423987,-4.2105861,-1.9374991,0.1045288,0.0018523 C01 [X(C10H11N3O1S1)] 1.2133068 0.1821797 -0.0066558 @ 0.000138548 -0.000085844 -0.000005680 -0.000178363 -0.000136579 -0.000029325 -0.000219000 0.000066580 -0.000025192 -0.000041782 0.000103771 -0.000012320 -0.000197983 -0.000021058 -0.000067355 0.000063050 -0.000161275 0.000001508 0.000173624 0.000161397 -0.000003780 -0.000099856 -0.000125771 0.000015381 -0.000056395 0.000139177 0.000001773 -0.000025916 -0.000096944 -0.000000779 0.000041092 0.000030032 -0.000007493 0.000297251 0.000276882 0.000043943 -0.000001139 -0.000008391 -0.000001344 -0.000005745 -0.000025787 0.000000731 0.000013294 0.000014390 -0.000006464 -0.000002494 -0.000008416 -0.000001553 -0.000014556 -0.000023583 0.000000350 0.000017975 -0.000024935 -0.000015767 0.000020725 -0.000026875 0.000014229 -0.000034936 -0.000030709 0.000003741 -0.000011907 0.000028127 -0.000001210 0.000023648 -0.000020113 -0.000000118 0.000080044 0.000002523 0.000085741 0.000039245 0.000005415 0.000016258 0.000000078 -0.000041273 0.000023480 -0.000018503 0.000009261 -0.000028756 210.1914999999999 AuxInfo=1/0/N:15,11,14,13,10,9,7,6,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26SO1NN2NC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s1;s4s6;s1s3s4;s6;s7;s3;s2s3s5;s9;s10s13;s5;s9;s10;s11;s11;s11;s13;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000029216 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1914999999999 0 1 AuxInfo=1/0/N:15,11,14,13,10,9,7,6,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26SO1NN2NC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s1;s4s6;s1s3s4;s6;s7;s3;s2s3s5;s9;s10s13;s5;s9;s10;s11;s11;s11;s13;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31781.inp" -scrdir="/scratch/" chk=000029216-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 000029216 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 (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| 0.000270 0.000082 0.161711 0.033907 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.940410e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1056.1889221670 180 416 180 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1914999999999 AuxInfo=1/0/N:15,11,14,13,10,9,7,6,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26SO1NN2NC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s1;s4s6;s1s3s4;s6;s7;s3;s2s3s5;s9;s10s13;s5;s9;s10;s11;s11;s11;s13;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.158878 0.000000 2.807381 2.363011 0.000000 2.702412 4.259400 2.418860 0.000000 4.695448 2.337865 2.394995 2.659636 0.000000 1.819171 6.174549 3.883768 2.398022 5.005471 0.000000 2.678214 5.636737 3.611492 1.405243 4.028387 1.432165 0.000000 1.863725 3.641821 1.380699 1.329789 2.833679 2.534142 2.277840 0.000000 2.901303 7.578502 5.273149 3.712568 6.360969 1.406147 2.481436 3.936832 0.000000 4.030503 6.715472 4.894897 2.504933 4.795380 2.457282 1.414931 3.627918 2.868832 0.000000 3.029379 2.754348 1.478874 3.733625 3.726519 4.594026 4.717765 2.468180 5.872831 6.092388 0.000000 4.216112 1.266287 1.468210 3.001105 1.365544 5.018661 4.389032 2.520165 6.424277 5.449197 2.503655 0.000000 4.166698 8.393195 6.204269 4.228100 6.850507 2.418130 2.827770 4.824502 1.414858 2.462813 7.009826 7.170561 0.000000 4.605100 8.017669 6.045356 3.759822 6.184261 2.800442 2.434160 4.699660 2.463676 1.409801 7.098368 6.755708 1.419710 0.000000 6.160995 2.842223 3.766139 3.991284 1.465982 6.381882 5.282407 4.298413 7.699402 5.817480 4.957329 2.454152 8.053967 7.227273 0.000000 3.131608 8.158653 5.802883 4.584359 7.177728 2.186463 3.477774 4.557672 1.094189 3.963006 6.156408 7.077798 2.184506 3.456413 8.566514 0.000000 4.847060 6.675761 5.168228 2.772303 4.534360 3.448549 2.173185 4.064593 3.962777 1.093994 6.504822 5.429728 3.461172 2.189886 5.325108 5.056962 0.000000 2.915006 3.505156 2.136242 4.061286 4.376024 4.559868 4.872329 2.789349 5.740011 6.257780 1.104961 3.236887 6.941050 7.155594 5.628368 5.915208 6.762058 0.000000 2.918654 3.506879 2.136144 4.062431 4.373738 4.563352 4.874747 2.790548 5.744027 6.260208 1.104933 3.237073 6.944846 7.158732 5.629184 5.919642 6.763883 1.805467 0.000000 4.124893 2.173759 2.083155 4.499206 3.821403 5.638486 5.625931 3.348184 6.945745 6.954099 1.099989 2.462655 8.044016 8.043928 4.809490 7.254355 7.250720 1.800524 1.800532 0.000000 5.066776 9.473950 7.258946 5.322872 7.943748 3.412486 3.922689 5.883200 2.172790 3.449775 7.995607 8.257639 1.094978 2.182718 9.134476 2.508001 4.361962 7.876377 7.880448 9.049457 0.000000 5.699247 8.884676 7.021236 4.664188 6.915098 3.895622 3.426996 5.704672 3.449517 2.169651 8.135186 7.618408 2.178644 1.095256 7.822490 4.353116 2.520502 8.210953 8.214022 9.052395 2.504805 0.000000 4.201567 3.235046 2.504225 1.792918 1.040985 4.190664 3.081132 2.386244 5.492892 3.760911 3.973455 2.062440 5.877920 5.156126 2.207843 6.377109 3.504641 4.523441 4.523696 4.331650 6.966351 5.874332 0.000000 6.649058 3.074302 4.219495 4.567213 2.138433 6.914750 5.840466 4.820836 8.226569 6.364610 5.308675 2.898334 8.585074 7.759596 1.106498 9.079948 5.861148 5.827019 6.129721 5.073161 9.658773 8.338558 2.859135 0.000000 6.645187 2.658999 4.077334 4.700670 2.120165 7.041969 6.029620 4.821461 8.386997 6.644748 5.071104 2.672655 8.818409 8.046926 1.103354 9.205642 6.193520 5.872439 5.650186 4.741014 9.902837 8.669369 2.996282 1.782936 0.000000 6.583080 3.889316 4.483985 4.137636 2.099965 6.512541 5.266258 4.741815 7.740587 5.540391 5.794796 3.338038 7.906975 6.929777 1.102310 8.686362 4.877244 6.466169 6.385019 5.765675 8.956763 7.394475 2.404904 1.797460 1.799047 0.000000 C10H11N3OS 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 0 210.1914999999999 AuxInfo=1/0/N:15,11,14,13,10,9,7,6,12,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1/rA:26SO1NN2NC3C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;;;;s1;s4s6;s1s3s4;s6;s7;s3;s2s3s5;s9;s10s13;s5;s9;s10;s11;s11;s11;s13;s14;s5;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0809180 0.3305715 0.2539779 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= 6786 NPrTT= 34277 LenC2= 6116 LenP2D= 20155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.36D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1023.99899958495 -1023.17976286319 0.819236721755 -1023.88152597708 -0.701763113894 -1024.20912116902 -0.327595191936 -1024.30004701653 -0.090925847511 -1024.34278644212 -0.042739425591 -1024.34670622418 -0.003919782055 -1024.34724029689 -0.000534072714 -1024.34734097362 -0.000100676732 -1024.34735069575 -0.000009722130 -1024.34744216276 -0.000091467002 -1024.34744184751 0.000000315243 -1024.34744235346 -0.000000505943 -1024.34744244098 -0.000000087524 -1024.34744248855 -0.000000047570 -1024.34744249055 -0.000000001996 -1024.34744249067 -0.000000000121 -1024.34744249070 -0.000000000032 -1024.34744249068 0.000000000021 -1024.34744249 19 1.020306133068e+03 -4.517071408465e+03 1.416228910740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.74D-15 1.23D-09 XBig12= 5.67D+02 1.86D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 1.50D+02 2.61D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 1.26D+00 1.82D-01. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 8.91D-04 4.43D-03. 63 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 1.66D-07 3.75D-05. 12 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 1.45D-11 4.21D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 1.49D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 389 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.007 12.726 162.627 -0.380 0.451 66.099 452.396 42.334 350.960 -0.316 0.721 100.179 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1167.600S Wed May 3 09:43:45 2017 -88.13110 -18.73517 -14.06601 -14.01819 -14.01607 -10.02908 -10.01826 -9.95728 -9.95222 -9.93553 -9.92645 -9.92505 -9.91874 -9.91828 -9.91765 -7.73227 -5.75442 -5.75034 -5.74272 -0.96771 -0.91862 -0.86508 -0.84033 -0.78448 -0.74123 -0.69305 -0.67516 -0.66592 -0.63150 -0.58637 -0.55978 -0.55002 -0.52003 -0.49630 -0.46288 -0.44789 -0.43570 -0.43254 -0.40890 -0.40034 -0.39989 -0.39426 -0.38218 -0.37880 -0.36605 -0.35061 -0.34577 -0.34331 -0.33484 -0.32076 -0.31178 -0.27881 -0.26138 -0.25282 -0.22191 -0.22133 -0.21258 -0.20114 -0.06842 -0.04775 -0.03833 -0.01880 0.01648 0.01871 0.07021 0.09440 0.09692 0.10351 0.10603 0.11249 0.12125 0.12519 0.13464 0.14344 0.16492 0.17054 0.17292 0.17890 0.18665 0.20061 0.20606 0.20959 0.21819 0.23507 0.24139 0.24564 0.24993 0.26331 0.26592 0.27587 0.29436 0.29776 0.30630 0.31750 0.32421 0.33443 0.34103 0.34611 0.34709 0.35757 0.36668 0.37420 0.38084 0.38900 0.39489 0.39814 0.41254 0.41616 0.42001 0.42584 0.44821 0.48286 0.48744 0.49327 0.50625 0.52185 0.53513 0.55877 0.57777 0.58967 0.59669 0.60900 0.61372 0.63311 0.64778 0.66047 0.66588 0.69460 0.72562 0.76959 0.77825 0.78811 0.84998 0.85788 0.87488 0.89462 0.89725 0.91382 0.92919 0.93823 0.96809 0.98840 1.00470 1.03158 1.05131 1.06156 1.08062 1.09029 1.12021 1.12877 1.14421 1.17438 1.19362 1.22788 1.26863 1.30213 1.39041 1.41836 1.44683 1.48691 1.68219 5.08350 5.11453 5.25499 7.47409 22.28441 22.40407 22.43680 22.52374 22.53862 22.55635 22.56225 22.63452 22.65413 22.76192 31.47310 31.50162 31.54782 41.55640 191.74493 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 S O N N N C C C C C C C C C C H H H H H H H H H H H 0.239647 -0.298104 -0.164456 -0.191662 -0.388061 -0.342432 0.422682 -0.088815 -0.277734 -0.352872 -0.635246 0.279024 -0.245149 -0.205265 -0.595623 0.245929 0.251218 0.242171 0.242274 0.291816 0.231624 0.230967 0.397904 0.240124 0.255142 0.214897 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 S O N N N C C C C C C C C C C 0.239647 -0.298104 -0.164456 -0.191662 0.009843 -0.342432 0.422682 -0.088815 -0.031805 -0.101654 0.141015 0.279024 -0.013524 0.025702 0.114539 0.00000 1.20403430e+00 2.36248154e-01 -6.11231588e-03 2.41007302e+02 1.27263151e+01 1.62627160e+02 -3.80305741e-01 4.51496260e-01 6.60987301e+01 -21.5740 -0.0005 -0.0001 0.0013 0.4863 6.0078 9.5407 50.7817 71.4316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.0696 50.7798 71.4313 110.1817 115.0226 159.1721 190.6761 192.7492 216.1980 248.4761 290.7294 323.5226 340.5531 378.4824 389.9774 432.2591 487.7751 498.7388 540.4998 588.9659 594.9574 660.7148 683.4001 699.0555 704.6164 729.4963 761.1367 827.9646 853.2939 862.7365 876.4118 940.2473 981.3343 1009.0182 1020.2063 1042.4115 1087.8606 1121.1963 1122.8050 1129.4090 1161.9192 1168.4537 1186.1756 1219.5972 1252.1337 1265.7907 1312.4052 1378.4038 1415.3516 1431.8868 1436.4296 1446.8548 1460.5722 1476.7350 1490.7376 1493.9258 1547.8890 1566.1995 1575.3801 1606.7927 1665.8138 2983.2423 2985.0567 3067.4768 3071.5689 3108.1957 3121.9275 3137.1970 3149.9218 3163.5022 3174.5541 3184.7284 1.0229 4.6466 7.3457 4.1361 4.3493 3.2065 1.1319 5.5387 4.1113 4.4680 5.4470 4.0872 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