Gaussian 09 GINC-KIMIK2020 CBGUSER 000199279 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.2107999999999 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,9,7,8,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26SNC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s4;s7;s3;s8s9;s5;s6;s8;s11;s12s14;s2;s7;s9;s10;s11;s12;s14;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32161.inp" -scrdir="/scratch/" chk=000199279.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000199279 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 4 6 3 5 16 4 9 7 6 11 12 8 17 10 13 10 18 19 14 20 15 21 23 24 25 15 22 26 1.752 1.7505 1.4173 1.411 1.0182 1.4069 1.4099 1.3916 1.4079 1.4131 1.3939 1.4059 1.0916 1.4026 1.4936 1.3953 1.0872 1.0896 1.3949 1.0862 1.399 1.092 1.0998 1.0997 1.0975 1.3986 1.0903 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 4 1 1 3 2 2 6 1 1 5 4 4 8 7 7 10 3 3 10 8 8 9 5 5 14 6 6 15 8 8 8 23 23 24 11 11 15 12 12 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 5 16 16 4 9 9 3 7 7 6 11 11 5 12 12 8 17 17 10 13 13 10 18 18 9 19 19 14 20 20 15 21 21 23 24 25 24 25 25 15 22 22 14 26 26 104.0284 124.898 116.9951 117.345 122.3794 118.5275 119.0902 122.2786 116.8311 120.8703 122.3521 118.3829 119.2619 122.4161 116.9108 120.6501 120.0241 120.3735 119.6023 119.2827 119.7532 120.9641 119.8461 120.5422 119.6115 120.883 119.9182 119.1987 119.5561 120.5596 119.8841 119.8696 120.4071 119.7231 111.228 111.3006 112.7673 107.2569 107.0001 106.9895 120.8085 119.4154 119.7759 119.8488 119.9426 120.2086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 5 5 16 16 3 3 16 16 2 2 9 9 2 2 4 4 1 1 3 3 2 2 11 11 2 2 6 6 1 1 5 5 4 4 17 17 7 7 13 13 7 7 7 10 10 10 3 3 18 18 5 5 20 20 6 6 21 21 11 11 22 22 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 4 4 6 6 3 3 3 3 5 5 5 5 4 4 4 4 9 9 9 9 7 7 7 7 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 3 7 5 12 4 9 4 9 6 11 6 11 1 7 1 7 10 18 10 18 8 17 8 17 1 12 1 12 14 20 14 20 15 21 15 21 10 13 10 13 9 19 9 19 23 24 25 23 24 25 8 19 8 19 15 22 15 22 14 26 14 26 12 26 12 26 10.2252 -171.3926 -10.3755 171.363 -10.0729 170.553 -179.7754 0.8505 9.9265 -170.7189 179.5964 -1.049 -1.5836 -179.9018 177.7871 -0.531 179.3996 -0.4337 0.0045 -179.8288 -177.7623 2.0935 0.6442 -179.4999 1.8534 -179.9486 -177.4957 0.7023 -179.5055 0.3497 -0.1305 179.7247 177.5557 -2.2775 -0.7384 179.4284 -0.227 179.7124 179.916 -0.1446 -0.2985 179.8377 179.7629 -0.101 -60.8267 58.7136 178.9625 119.1117 -121.3481 -1.0992 0.4082 -179.727 -179.7569 0.1079 -0.4035 179.7611 179.7403 -0.0951 0.1997 -179.7559 -179.966 0.0785 0.3727 -179.6719 -179.7925 0.1629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 156 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= 6166 LenP2D= 20629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.25D-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 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00432 0.01358 0.01544 0.01618 0.01767 0.01853 0.01898 0.01909 0.01995 0.02028 0.02038 0.02070 0.02086 0.02095 0.02104 0.02106 0.02119 0.02133 0.02137 0.02151 0.07193 0.07208 0.14435 0.15371 0.15978 0.15981 0.15998 0.15999 0.16000 0.16000 0.16007 0.16022 0.16130 0.16537 0.21975 0.22374 0.22578 0.23215 0.23584 0.24297 0.24625 0.24965 0.25552 0.26277 0.29674 0.33337 0.33700 0.33830 0.34055 0.34600 0.34716 0.34798 0.34906 0.35161 0.35198 0.35441 0.38479 0.40572 0.40871 0.41199 0.41716 0.43023 0.44254 0.44522 0.44637 0.45014 0.45520 0.45868 0.46413 0.46672 0.51344 RFO step: Lambda=-4.28369696D-08. 1 2 3 0.00183600 0.00000336 0.00000000 0.00000275 0.00000061 0.00000061 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.47877 3.47775 2.67197 2.66698 1.92903 2.68567 2.67719 2.65790 2.68739 2.68302 2.66177 2.68533 2.07267 2.67402 2.87007 2.66834 2.07378 2.07125 2.66653 2.07377 2.67476 2.07029 2.09117 2.09079 2.08556 2.66934 2.06974 2.06823 1.74377 2.19296 2.02307 2.02478 2.12404 2.09586 2.06327 2.10629 2.06962 2.10479 2.12145 2.09081 2.07093 2.10878 2.06969 2.10194 2.11892 2.07889 2.08523 2.05497 2.10514 2.12308 2.10933 2.08138 2.09247 2.11440 2.08752 2.08119 2.10799 2.07980 2.09539 2.10346 2.08302 2.09656 1.94626 1.94578 1.94186 1.86874 1.87835 1.87924 2.09761 2.08636 2.09914 2.08376 2.09336 2.10607 0.44557 -2.77131 -0.44799 2.77326 -0.39406 2.74179 3.07002 -0.07731 0.39180 -2.74582 -3.07256 0.07301 -0.10472 3.11368 3.04251 -0.02228 3.13733 -0.00442 -0.00981 3.13163 -3.02910 0.09455 0.03728 -3.12226 0.10840 -3.11432 -3.03713 0.02334 -3.13681 0.00474 0.00864 -3.13300 3.02558 -0.09789 -0.03668 3.12304 -0.01902 3.12031 3.14059 -0.00327 -0.01338 3.14137 3.13050 0.00207 -1.06998 1.01778 3.11590 2.06925 -2.12617 -0.02805 0.02796 -3.12674 -3.11348 0.01500 -0.02757 3.12709 3.11407 -0.01446 0.01758 -3.12270 3.14091 0.00063 0.01438 -3.12853 -3.14037 -0.00010 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00024 0.00024 0.00008 0.00010 0.00004 -0.00001 -0.00006 -0.00003 -0.00004 -0.00007 -0.00002 0.00000 0.00003 -0.00005 0.00004 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00021 0.00025 -0.00004 -0.00006 0.00011 -0.00007 -0.00004 0.00044 -0.00036 -0.00005 0.00011 -0.00008 -0.00003 0.00046 -0.00037 -0.00004 0.00008 0.00004 -0.00011 0.00000 -0.00005 0.00005 0.00012 -0.00008 -0.00004 -0.00009 0.00010 0.00000 0.00012 -0.00009 -0.00003 0.00007 0.00005 -0.00012 -0.00011 -0.00003 -0.00007 0.00007 0.00005 0.00010 -0.00009 0.00000 0.00010 -0.00001 -0.00009 0.00009 -0.00245 -0.00192 0.00252 0.00193 0.00113 0.00130 0.00055 0.00072 -0.00104 -0.00125 -0.00046 -0.00067 0.00096 0.00044 0.00079 0.00026 -0.00023 -0.00035 -0.00006 -0.00018 -0.00083 -0.00067 -0.00028 -0.00012 -0.00111 -0.00052 -0.00090 -0.00031 0.00029 0.00036 0.00008 0.00016 0.00097 0.00076 0.00035 0.00014 0.00009 -0.00009 -0.00007 -0.00025 0.00012 0.00017 0.00030 0.00035 -0.00157 -0.00157 -0.00152 -0.00175 -0.00176 -0.00170 -0.00013 -0.00018 -0.00001 -0.00006 0.00011 0.00017 0.00004 0.00010 -0.00015 -0.00013 0.00006 0.00008 -0.00008 -0.00010 -0.00014 -0.00017 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00009 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00005 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00002 -0.00004 0.00004 0.00000 -0.00002 0.00002 0.00006 -0.00001 -0.00007 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00010 -0.00007 0.00009 0.00006 -0.00029 -0.00015 -0.00001 0.00013 0.00028 0.00012 0.00000 -0.00016 0.00021 0.00019 0.00007 0.00005 -0.00018 -0.00009 -0.00004 0.00005 0.00005 -0.00009 0.00007 -0.00007 -0.00019 -0.00016 -0.00003 -0.00001 0.00017 0.00009 0.00002 -0.00007 -0.00001 0.00008 -0.00003 0.00005 -0.00019 -0.00032 -0.00006 -0.00018 0.00021 0.00004 0.00033 0.00017 -0.00312 -0.00313 -0.00305 -0.00325 -0.00326 -0.00318 -0.00009 0.00007 -0.00018 -0.00002 0.00001 -0.00005 0.00010 0.00003 0.00006 0.00009 -0.00003 0.00001 -0.00005 -0.00008 0.00002 -0.00002 0.00022 0.00021 0.00008 0.00010 0.00002 -0.00004 -0.00004 -0.00003 -0.00006 -0.00004 -0.00002 0.00000 0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00001 -0.00005 -0.00001 0.00000 0.00024 0.00016 -0.00003 -0.00005 0.00014 -0.00010 -0.00004 0.00042 -0.00038 -0.00001 0.00014 -0.00011 -0.00003 0.00043 -0.00038 -0.00001 0.00002 0.00008 -0.00011 0.00002 -0.00007 0.00006 0.00009 -0.00004 -0.00005 -0.00007 0.00010 -0.00002 0.00009 -0.00004 -0.00004 0.00003 0.00009 -0.00012 -0.00013 -0.00001 -0.00001 0.00007 -0.00002 0.00012 -0.00007 -0.00002 0.00009 0.00000 -0.00009 0.00008 -0.00254 -0.00200 0.00261 0.00199 0.00083 0.00115 0.00053 0.00085 -0.00076 -0.00113 -0.00046 -0.00083 0.00117 0.00063 0.00086 0.00032 -0.00041 -0.00044 -0.00010 -0.00014 -0.00078 -0.00076 -0.00021 -0.00019 -0.00130 -0.00068 -0.00093 -0.00032 0.00046 0.00045 0.00010 0.00009 0.00096 0.00084 0.00032 0.00020 -0.00011 -0.00041 -0.00013 -0.00043 0.00032 0.00022 0.00062 0.00052 -0.00469 -0.00470 -0.00457 -0.00500 -0.00501 -0.00488 -0.00022 -0.00011 -0.00019 -0.00008 0.00012 0.00012 0.00013 0.00013 -0.00009 -0.00004 0.00003 0.00009 -0.00012 -0.00018 -0.00012 -0.00018 3.47898 3.47796 2.67205 2.66708 1.92906 2.68563 2.67715 2.65787 2.68733 2.68298 2.66175 2.68534 2.07268 2.67396 2.87011 2.66835 2.07379 2.07124 2.66654 2.07377 2.67477 2.07029 2.09119 2.09073 2.08555 2.66929 2.06972 2.06823 1.74401 2.19312 2.02304 2.02473 2.12418 2.09576 2.06323 2.10671 2.06924 2.10478 2.12159 2.09070 2.07089 2.10921 2.06931 2.10193 2.11895 2.07897 2.08513 2.05498 2.10506 2.12314 2.10942 2.08134 2.09243 2.11432 2.08762 2.08117 2.10808 2.07975 2.09535 2.10349 2.08312 2.09644 1.94613 1.94577 1.94184 1.86880 1.87833 1.87936 2.09754 2.08633 2.09924 2.08376 2.09327 2.10615 0.44302 -2.77330 -0.44538 2.77525 -0.39323 2.74294 3.07055 -0.07646 0.39104 -2.74695 -3.07302 0.07218 -0.10354 3.11431 3.04337 -0.02196 3.13691 -0.00486 -0.00991 3.13150 -3.02988 0.09379 0.03707 -3.12245 0.10710 -3.11501 -3.03806 0.02302 -3.13635 0.00518 0.00874 -3.13291 3.02654 -0.09705 -0.03636 3.12323 -0.01912 3.11990 3.14046 -0.00370 -0.01306 3.14159 3.13113 0.00259 -1.07467 1.01308 3.11133 2.06425 -2.13118 -0.03293 0.02774 -3.12686 -3.11366 0.01492 -0.02745 3.12721 3.11421 -0.01433 0.01749 -3.12273 3.14094 0.00072 0.01426 -3.12872 -3.14049 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000006 0.008692 0.001836 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.767928e-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 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 4 6 3 5 16 4 9 7 6 11 12 8 17 10 13 10 18 19 14 20 15 21 23 24 25 15 22 26 1.8409 1.8403 1.4139 1.4113 1.0208 1.4212 1.4167 1.4065 1.4221 1.4198 1.4085 1.421 1.0968 1.415 1.5188 1.412 1.0974 1.0961 1.4111 1.0974 1.4154 1.0956 1.1066 1.1064 1.1036 1.4126 1.0953 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 4 3 3 5 2 2 4 1 1 3 2 2 6 1 1 5 4 4 8 7 7 10 3 3 10 8 8 9 5 5 14 6 6 15 8 8 8 23 23 24 11 11 15 12 12 14 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 6 5 16 16 4 9 9 3 7 7 6 11 11 5 12 12 8 17 17 10 13 13 10 18 18 9 19 19 14 20 20 15 21 21 23 24 25 24 25 25 15 22 22 14 26 26 99.9104 125.6473 115.9132 116.0116 121.6986 120.0839 118.2167 120.6816 118.5804 120.5955 121.55 119.7944 118.6553 120.8242 118.5845 120.4323 121.4054 119.1117 119.475 117.741 120.6154 121.6434 120.8557 119.2544 119.8899 121.1459 119.6063 119.2435 120.7792 119.1636 120.0572 120.5192 119.3484 120.1243 111.5126 111.4852 111.2602 107.0708 107.6215 107.6725 120.1841 119.5395 120.2721 119.3906 119.9405 120.6688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 4 4 5 5 16 16 3 3 16 16 2 2 9 9 2 2 4 4 1 1 3 3 2 2 11 11 2 2 6 6 1 1 5 5 4 4 17 17 7 7 13 13 7 7 7 10 10 10 3 3 18 18 5 5 20 20 6 6 21 21 11 11 22 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 4 4 6 6 3 3 3 3 5 5 5 5 4 4 4 4 9 9 9 9 7 7 7 7 6 6 6 6 11 11 11 11 12 12 12 12 8 8 8 8 10 10 10 10 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 3 7 5 12 4 9 4 9 6 11 6 11 1 7 1 7 10 18 10 18 8 17 8 17 1 12 1 12 14 20 14 20 15 21 15 21 10 13 10 13 9 19 9 19 23 24 25 23 24 25 8 19 8 19 15 22 15 22 14 26 14 26 12 26 12 25.529 -158.7843 -25.6679 158.8962 -22.578 157.0932 175.899 -4.4297 22.4484 -157.3238 -176.0446 4.1831 -5.9998 178.4007 174.3231 -1.2765 179.7556 -0.2532 -0.5619 179.4294 -173.5547 5.417 2.1359 -178.8924 6.2107 -178.4376 -174.0145 1.3371 -179.726 0.2713 0.4951 -179.5075 173.353 -5.6088 -2.1014 178.9369 -1.0895 178.7805 179.9424 -0.1876 -0.7667 179.9872 179.3647 0.1186 -61.3053 58.3147 178.5278 118.5596 -121.8204 -1.6073 1.6021 -179.1492 -178.3891 0.8597 -1.5794 179.1689 178.4233 -0.8284 1.0074 -178.9175 179.9611 0.0362 0.8239 -179.2517 -179.9299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.2107999999999 AuxInfo=1/0/N:13,14,15,11,12,10,9,7,8,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26SNC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s4;s7;s3;s8s9;s5;s6;s8;s11;s12s14;s2;s7;s9;s10;s11;s12;s14;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.114754 0.000000 2.771566 1.417304 0.000000 1.752008 2.474627 1.406898 0.000000 2.772837 1.410995 2.507569 2.985253 0.000000 1.750482 2.469649 2.982325 2.760535 1.407899 0.000000 2.684584 3.743352 2.434134 1.391596 4.373894 4.057255 0.000000 4.007185 4.233872 2.817004 2.423049 5.191242 5.176003 1.405949 0.000000 4.065436 2.430027 1.409854 2.428121 3.754908 4.384468 2.806645 2.433803 0.000000 4.538497 3.710004 2.427498 2.788358 4.928361 5.293286 2.423440 1.402602 1.395344 0.000000 4.070184 2.425539 3.757928 4.390666 1.413066 2.433893 5.775234 6.526055 4.832750 6.116952 0.000000 2.686220 3.738283 4.373070 4.060233 2.434334 1.393885 5.264803 6.472143 5.770940 6.670198 2.809443 0.000000 5.183541 5.727495 4.310598 3.787258 6.656972 6.531410 2.508363 1.493627 3.805030 2.520701 8.006235 7.766041 0.000000 4.537800 3.702574 4.927369 5.294868 2.426335 2.789363 6.669424 7.587517 6.113554 7.335361 1.394906 2.421015 9.033918 0.000000 4.000443 4.218980 5.181688 5.170103 2.808429 2.417158 6.463640 7.572294 6.513398 7.579186 2.429075 1.399044 8.936633 1.398637 0.000000 4.132887 1.018172 2.086977 3.364933 2.085044 3.363278 4.520070 4.766874 2.574260 3.964505 2.572884 4.518361 6.238870 3.962155 4.756878 0.000000 2.804442 4.630967 3.424015 2.159671 5.037809 4.436328 1.091562 2.164346 3.898194 3.412150 6.445403 5.463653 2.708790 7.180396 6.770741 5.484413 0.000000 4.943774 2.657244 2.174300 3.419629 4.059506 4.962732 3.893800 3.413750 1.087211 2.151325 4.882613 6.311525 4.670897 6.246045 6.860757 2.360943 4.985328 0.000000 5.627851 4.577208 3.411057 3.877914 5.873548 6.340458 3.412952 2.163079 2.148837 1.089571 6.978181 7.723112 2.735277 8.250309 8.581725 4.650557 4.314607 2.464097 0.000000 4.947232 2.653793 4.062696 4.967919 2.176581 3.423801 6.315374 6.872921 4.883784 6.249277 1.086243 3.895640 8.364965 2.153040 3.410032 2.360490 7.100660 4.689807 6.989384 0.000000 2.808373 4.628221 5.038735 4.441302 3.425455 2.162422 5.465634 6.780741 6.442702 7.183284 3.901379 1.091964 7.951278 3.409269 2.159771 5.484244 5.445672 7.098434 8.262832 4.987551 0.000000 5.627745 4.574819 5.877147 6.344853 3.413376 3.879663 7.725185 8.593958 6.980615 8.255241 2.151387 3.408148 10.054616 1.090312 2.158604 4.654481 8.261834 6.992789 9.122980 2.471629 4.307580 0.000000 5.352093 6.210561 4.816963 4.143552 7.068013 6.827237 2.833148 2.151743 4.446343 3.244605 8.447109 8.012354 1.099784 9.421353 9.238440 6.780621 2.773982 5.337321 3.489919 8.862148 8.112457 10.463492 0.000000 5.358248 6.213605 4.817413 4.137613 7.018730 6.766255 2.820114 2.152564 4.454610 3.258100 8.372106 7.914121 1.099678 9.317107 9.122877 6.785296 2.747844 5.349094 3.512416 8.796771 8.007039 10.349316 1.770981 0.000000 6.118589 6.233677 4.847049 4.590731 7.303704 7.343278 3.439154 2.168899 4.039764 2.646949 8.594865 8.630752 1.097483 9.711373 9.734821 6.595304 3.781688 4.712201 2.399514 8.835047 8.895262 10.694071 1.766290 1.766084 0.000000 4.843553 5.305968 6.248497 6.153317 3.895466 3.401892 7.401473 8.563812 7.590916 8.632028 3.412394 2.158043 9.892397 2.160506 1.087038 5.825541 7.615891 7.946276 9.645333 4.304352 2.483034 2.487049 10.163107 10.030307 10.725471 0.000000 1.5733503 0.3282736 0.2730321 -9.93316 -9.90645 -9.90500 -9.90443 -9.90386 -9.90165 -9.90149 -9.89809 -9.89709 -9.88548 -7.69955 -5.72258 -5.71662 -5.70849 -0.88545 -0.79359 -0.79057 -0.74705 -0.70701 -0.69104 -0.67081 -0.63778 -0.61453 -0.58040 -0.56232 -0.54794 -0.50293 -0.49369 -0.48642 -0.43091 -0.42211 -0.41487 -0.41218 -0.39150 -0.38712 -0.38516 -0.38183 -0.37002 -0.34294 -0.33379 -0.33072 -0.32534 -0.31334 -0.30203 -0.29783 -0.28787 -0.27192 -0.23600 -0.22700 -0.19637 -0.14714 -0.04322 -0.03663 -0.03508 0.00390 0.02636 0.04800 0.06582 0.09829 0.10376 0.10821 0.11797 0.12023 0.13359 0.13548 0.14283 0.15289 0.16290 0.16928 0.17241 0.18631 0.19157 0.20799 0.21999 0.22366 0.24107 0.24394 0.24992 0.25737 0.26818 0.27168 0.28650 0.29085 0.29737 0.31166 0.32267 0.33134 0.33414 0.33994 0.34177 0.34915 0.35783 0.37282 0.37588 0.37937 0.38639 0.39748 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.09411 -14.03221 -9.95673 -9.95436 -9.93366 -9.93316 -9.90645 -9.90500 -9.90443 -9.90386 -9.90165 -9.90149 -9.89809 -9.89709 -9.88548 -7.69955 -5.72258 -5.71662 -5.70849 -0.88545 -0.79359 -0.79057 -0.74705 -0.70701 -0.69104 -0.67081 -0.63778 -0.61453 -0.58040 -0.56232 -0.54794 -0.50293 -0.49369 -0.48642 -0.43091 -0.42211 -0.41487 -0.41218 -0.39150 -0.38712 -0.38516 -0.38183 -0.37002 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 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 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 0.74100 1.22740 0.97724 1.00682 1.07881 0.83837 1.78972 1.79842 1.81047 0.21137 0.21052 0.20885 0.60083 0.70690 0.85653 0.22566 0.53756 0.89658 1.15902 0.83125 0.80871 0.77354 0.95128 0.97285 1.21640 0.10571 0.20656 0.49724 1.17431 0.81400 0.76162 0.27112 0.84821 0.92084 0.82771 -0.07554 -0.30616 0.17356 1.17423 0.81388 0.73905 0.65829 0.91041 0.89756 0.84847 0.07513 -0.01426 0.27126 1.17433 0.81400 0.76375 0.26756 0.86498 0.90959 0.81854 -0.10103 -0.25360 0.17139 1.17422 0.81393 0.74011 0.64171 0.89803 0.90715 0.85373 0.04902 0.00970 0.27203 1.17430 0.81399 0.74495 0.56143 0.90913 0.94257 0.79504 0.04514 0.21914 0.23247 1.17435 0.81406 0.75714 0.34953 0.90667 0.91766 0.77707 -0.16100 -0.24057 0.20447 1.17429 0.81409 0.74673 0.52507 0.91756 0.92612 0.80546 0.06326 0.18043 0.26615 1.17436 0.81406 0.75175 0.53105 0.92902 0.92396 0.77734 0.17500 0.12264 0.25116 1.17429 0.81412 0.74676 0.52526 0.91074 0.93024 0.80870 0.05057 0.20038 0.26667 1.17433 0.81408 0.75090 0.52615 0.90981 0.94590 0.78116 -0.02572 0.18213 0.22922 1.17416 0.81430 0.72419 0.72385 0.88939 0.93264 0.92809 0.16450 0.24653 0.22898 1.17438 0.81415 0.75576 0.50310 0.93248 0.92552 0.76527 0.09146 0.00840 0.24322 1.17435 0.81418 0.75230 0.50907 0.93087 0.91893 0.78107 0.12024 0.00863 0.24815 0.49850 0.20227 0.51652 0.23500 0.51979 0.24988 0.51941 0.24324 0.51996 0.24792 0.51628 0.23994 0.51855 0.25268 0.51099 0.25862 0.51111 0.25888 0.51407 0.26058 0.51917 0.24727 -0.4326 -1.9692 -0.3109 2.0399 -82.5290 -82.9837 -102.0704 -1.5821 -0.2565 0.2138 6.6654 6.2106 -12.8760 -1.5821 -0.2565 0.2138 7.3688 -54.9934 -16.9164 8.2243 -5.1543 -10.5529 -2.2459 -9.1697 -6.1486 -0.3529 -3938.8354 -859.8720 -135.6696 19.4638 -15.6956 11.2683 -22.2194 -2.0694 -25.7963 -789.0025 -810.7798 -197.1242 -0.6286 -0.7221 -6.2741 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 0 202.2107999999999 AuxInfo=1/0/N:13,14,15,11,12,10,9,7,8,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26SNC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s4;s7;s3;s8s9;s5;s6;s8;s11;s12s14;s2;s7;s9;s10;s11;s12;s14;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130030 0.000000 2.842293 1.413946 0.000000 1.840885 2.476049 1.421195 0.000000 2.844534 1.411306 2.513358 3.019276 0.000000 1.840347 2.472751 3.015314 2.818136 1.422107 0.000000 2.800788 3.757581 2.456182 1.406501 4.409569 4.122913 0.000000 4.140939 4.284511 2.870709 2.465867 5.241081 5.255850 1.421016 0.000000 4.145045 2.452456 1.416710 2.435320 3.753733 4.412512 2.807284 2.462313 0.000000 4.649078 3.748728 2.460250 2.813169 4.949374 5.346217 2.427660 1.415029 1.412024 0.000000 4.152622 2.449263 3.754903 4.419573 1.419794 2.444315 5.794216 6.547703 4.807704 6.106024 0.000000 2.802035 3.755219 4.407767 4.125346 2.456750 1.408548 5.332361 6.541991 5.789176 6.709414 2.816731 0.000000 5.340504 5.803272 4.389430 3.854429 6.730239 6.634978 2.554252 1.518777 3.861787 2.562026 8.046316 7.856639 0.000000 4.659146 3.744690 4.950239 5.354601 2.461169 2.824080 6.716141 7.627858 6.104818 7.338993 1.411067 2.441544 9.089611 0.000000 4.130373 4.259165 5.219312 5.241960 2.848022 2.452003 6.527287 7.630825 6.523401 7.603850 2.447592 1.415421 9.011167 1.412553 0.000000 4.145400 1.020801 2.074318 3.363840 2.073025 3.362242 4.529194 4.810801 2.589847 3.996229 2.584865 4.528436 6.309287 3.990409 4.786496 0.000000 2.898966 4.636724 3.442813 2.163862 5.070325 4.494079 1.096811 2.180841 3.904015 3.425337 6.465068 5.529180 2.756762 7.229478 6.834766 5.488532 0.000000 5.015050 2.675028 2.175056 3.431207 4.037551 4.974054 3.904541 3.451912 1.097397 2.177724 4.829430 6.308603 4.738304 6.204646 6.843043 2.370987 5.001237 0.000000 5.744284 4.620393 3.445347 3.909123 5.890580 6.392760 3.426474 2.176261 2.169629 1.096059 6.955413 7.756934 2.774239 8.237357 8.593755 4.686704 4.339431 2.494390 0.000000 5.019060 2.669159 4.035072 4.976687 2.176829 3.437797 6.309156 6.863757 4.826949 6.203610 1.097390 3.913997 8.372709 2.178657 3.441729 2.362299 7.099164 4.598277 6.926888 0.000000 2.904859 4.636410 5.071200 4.500143 3.444345 2.167228 5.533409 6.850465 6.461641 7.224236 3.912244 1.095550 8.042672 3.436953 2.181773 5.488999 5.512307 7.099505 8.300908 5.009468 0.000000 5.753481 4.618753 5.893185 6.401604 3.448182 3.919275 7.764099 8.619266 6.957087 8.240013 2.171317 3.438120 10.092093 1.095257 2.180530 4.684025 8.306231 6.931481 9.085098 2.500739 4.348377 0.000000 5.495451 6.292325 4.900263 4.215195 7.184338 6.978528 2.891315 2.182629 4.507437 3.287777 8.553141 8.179224 1.106597 9.563749 9.404339 6.848018 2.838505 5.411556 3.530370 8.933375 8.282399 10.597195 0.000000 5.537016 6.291052 4.901850 4.211747 7.068204 6.840319 2.871085 2.182135 4.515031 3.305827 8.369326 7.951776 1.106398 9.312508 9.131334 6.866549 2.800307 5.417976 3.559977 8.766493 8.043781 10.319838 1.779744 0.000000 6.264288 6.291851 4.905059 4.642319 7.350030 7.424983 3.471567 2.177212 4.076576 2.667331 8.600315 8.695133 1.103631 9.728572 9.775688 6.647088 3.826809 4.759526 2.418492 8.803153 8.964305 10.687125 1.783812 1.784231 0.000000 4.977140 5.353622 6.291214 6.229641 3.942459 3.440805 7.467442 8.620442 7.602340 8.654977 3.442979 2.178898 9.962008 2.184099 1.094462 5.864664 7.682786 7.929568 9.653399 4.350738 2.511498 2.522942 10.335492 10.022934 10.759987 0.000000 1.4642293 0.3207755 0.2695406 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= 175 175 176 176 176 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= 6151 LenP2D= 20508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.48D-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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -953.648637979512 -953.692139368653 -0.043501389141 -953.883987156283 -0.191847787630 -953.879270654989 0.004716501294 -953.959714194184 -0.080443539195 -953.960738120020 -0.001023925835 -953.961054313070 -0.000316193051 -953.961112398703 -0.000058085632 -953.961114609718 -0.000002211015 -953.961199989917 -0.000085380199 -953.961200285153 -0.000000295236 -953.961200243841 0.000000041312 -953.961200380484 -0.000000136643 -953.961200384669 -0.000000004186 -953.961200385031 -0.000000000362 -953.961200385077 -0.000000000045 -953.961200385098 -0.000000000021 -953.961200385 17 9.507802880339e+02 -4.252113903355e+03 1.339938144874e+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= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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. -1.70184308e-01 -7.74727811e-01 -1.22307760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.003265666 0.048035963 0.010104716 -0.002456156 0.010758282 -0.000370272 0.005429766 -0.018528383 0.000583802 -0.008454355 -0.012748565 -0.002726395 -0.001518871 -0.018292552 0.000615327 0.011505242 -0.012415510 -0.003125904 -0.005279979 -0.001755949 -0.001058289 -0.006372761 -0.000433708 -0.000271797 0.005062414 0.001796666 0.000096356 -0.006601538 -0.002772716 -0.000358888 -0.004645130 0.003318423 0.000113329 0.005382207 0.005327631 -0.000930604 -0.010615796 0.004729062 -0.000390120 0.012599531 -0.005434793 -0.000996734 0.009649511 0.004122425 -0.000418782 0.000204870 -0.000493749 0.000233799 0.000405426 0.003168705 0.000081405 0.002884789 -0.006040518 -0.000185238 -0.003914580 -0.001697069 -0.000348600 -0.001894448 -0.006816759 -0.000169014 -0.001402448 0.002365793 0.000155174 0.003127659 -0.001798713 -0.000327075 -0.001581063 0.003357620 0.003230470 -0.001050993 0.003664638 -0.002995349 -0.001676604 -0.004017130 -0.000304434 0.004478972 0.002600906 -0.000236884 0.048035963 0.007768487 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.971364982152 -953.971661906077 -0.000296923925 -953.971660759424 0.000001146653 -953.971663864533 -0.000003105109 -953.971665698780 -0.000001834247 -953.971782220291 -0.000116521511 -953.971782471707 -0.000000251416 -953.971782429044 0.000000042663 -953.971782483479 -0.000000054435 -953.971782486666 -0.000000003187 -953.971782486867 -0.000000000201 -953.971782486893 -0.000000000026 -953.971782486905 -0.000000000012 -953.971782487 13 9.499952502477e+02 -4.223033264530e+03 1.325890640540e+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= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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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 -88.09629 -14.03581 -9.96021 -9.95780 -9.93894 -9.93884 -9.91316 -9.91039 -9.91032 -9.90946 -9.90846 -9.90659 -9.90470 -9.90348 -9.89166 -7.69768 -5.72087 -5.71608 -5.70663 -0.88494 -0.78704 -0.77684 -0.73134 -0.70426 -0.68295 -0.66849 -0.63396 -0.61302 -0.57594 -0.55858 -0.54585 -0.50177 -0.49126 -0.48401 -0.43008 -0.41765 -0.41115 -0.40914 -0.39031 -0.38485 -0.37943 -0.37781 -0.36655 -0.34544 -0.33684 -0.32690 -0.32562 -0.31468 -0.30220 -0.29068 -0.28583 -0.26342 -0.23187 -0.22699 -0.19788 -0.15631 -0.04696 -0.03977 -0.03898 -0.00656 0.00575 0.02830 0.05469 0.09226 0.10026 0.10313 0.10936 0.11507 0.13204 0.13255 0.13902 0.14993 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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 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 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 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 0.74105 1.22733 0.97827 1.00677 1.08050 0.87785 1.78844 1.79872 1.80814 0.21204 0.21083 0.20965 0.57692 0.70420 0.82052 0.27994 0.60893 0.86402 1.15905 0.83124 0.81116 0.77272 0.95102 0.97757 1.20712 0.09162 0.20436 0.49042 1.17434 0.81403 0.76203 0.29987 0.84432 0.91764 0.82256 -0.05948 -0.28859 0.16535 1.17436 0.81392 0.73592 0.67633 0.88321 0.87318 0.83523 0.09816 -0.00556 0.24967 1.17436 0.81402 0.76403 0.29537 0.85779 0.90664 0.81552 -0.07920 -0.24094 0.15867 1.17436 0.81396 0.73708 0.66205 0.86849 0.88566 0.83819 0.08354 0.01356 0.24472 1.17435 0.81401 0.74715 0.57040 0.89983 0.93960 0.78544 0.03215 0.21837 0.23755 1.17440 0.81409 0.75586 0.37787 0.89346 0.90819 0.77633 -0.14218 -0.22579 0.20091 1.17433 0.81412 0.74631 0.53247 0.90757 0.91887 0.80503 0.06316 0.17290 0.26489 1.17440 0.81408 0.75219 0.54236 0.91833 0.91860 0.77405 0.16796 0.11125 0.25270 1.17433 0.81414 0.74655 0.53449 0.90099 0.92271 0.80739 0.04979 0.19016 0.26245 1.17438 0.81409 0.75282 0.53684 0.89688 0.94371 0.77520 -0.02933 0.18163 0.22876 1.17419 0.81432 0.72311 0.73164 0.87772 0.92829 0.92437 0.16435 0.24332 0.22959 1.17441 0.81418 0.75605 0.51608 0.91968 0.91938 0.76560 0.09346 0.01279 0.24094 1.17439 0.81421 0.75233 0.52113 0.91879 0.91104 0.78242 0.12561 0.00976 0.24717 0.49882 0.20643 0.51414 0.24210 0.51523 0.26201 0.51631 0.25135 0.51521 0.26118 0.51425 0.24425 0.51573 0.25657 0.50804 0.26134 0.50821 0.26162 0.51137 0.26590 0.51535 0.25402 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 N C C C C C C C C C C C C C H H H H H H H H H H H 0.205859 -0.496247 0.547926 -0.334416 0.533742 -0.321617 -0.418836 0.466866 -0.399642 -0.425921 -0.402995 -0.274977 -0.810928 -0.212571 -0.256828 0.294747 0.243762 0.222759 0.232338 0.223612 0.241503 0.227706 0.230618 0.230174 0.222737 0.230630 0.00000 -1.71124021e-01 -8.07902103e-01 -2.65842191e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4350 -2.0535 -0.6757 2.2051 -81.1903 -82.9873 -102.7804 -1.6977 -0.6428 -0.2290 7.7957 5.9987 -13.7944 -1.6977 -0.6428 -0.2290 4.6513 -55.8839 -42.3271 7.8212 -4.4333 -27.3621 -2.3159 -10.3019 -13.4031 -1.1693 -3966.4336 -872.1550 -206.7549 16.2041 -35.8942 11.0261 -50.4501 3.1763 -53.3252 -796.6007 -825.0633 -207.5661 -2.7142 -0.2902 -6.4956 0 -953.9717825 4.311E-9 1.18E-5 5.7959092,4.4598929,-10.2558021,-1.2621629,-0.4778762,-0.1702437 C01 [X(C13H11N1S1)] -0.171124 -0.8079021 -0.2658422 @ 0.000000706 0.000021931 -0.000024051 -0.000000289 -0.000027841 0.000001311 0.000006386 0.000029475 -0.000000331 -0.000032454 -0.000030904 0.000009501 -0.000008816 0.000029993 -0.000003661 0.000033589 -0.000025438 0.000008776 0.000007771 0.000017774 -0.000019362 0.000005685 -0.000007154 -0.000005943 -0.000010319 -0.000003630 0.000003890 -0.000000647 0.000004739 0.000020990 0.000008841 -0.000005521 -0.000000043 -0.000007420 0.000010015 0.000006223 0.000001596 0.000000874 -0.000009745 -0.000004944 0.000005976 0.000004553 -0.000002029 -0.000010244 -0.000009938 0.000000101 -0.000000162 0.000000413 -0.000001103 -0.000004426 -0.000001291 -0.000003909 0.000002621 0.000004590 0.000001610 0.000000004 0.000000979 0.000002743 0.000002159 0.000002884 0.000004213 -0.000004301 -0.000001509 -0.000001200 -0.000002998 0.000000077 -0.000007033 -0.000013631 0.000008854 0.000006420 0.000008352 0.000016107 0.000001483 0.000005113 -0.000012196 -0.000000982 -0.000002775 -0.000001076 202.2107999999999 AuxInfo=1/0/N:13,14,15,11,12,10,9,7,8,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26SNC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s4;s7;s3;s8s9;s5;s6;s8;s11;s12s14;s2;s7;s9;s10;s11;s12;s14;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000199279 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.2107999999999 0 1 AuxInfo=1/0/N:13,14,15,11,12,10,9,7,8,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26SNC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s4;s7;s3;s8s9;s5;s6;s8;s11;s12s14;s2;s7;s9;s10;s11;s12;s14;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26835.inp" -scrdir="/scratch/" chk=000199279-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 000199279 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000021 0.160635 0.033883 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.320718e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 993.1756079371 180 416 180 56 56 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 0 202.2107999999999 AuxInfo=1/0/N:13,14,15,11,12,10,9,7,8,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26SNC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s4;s7;s3;s8s9;s5;s6;s8;s11;s12s14;s2;s7;s9;s10;s11;s12;s14;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130030 0.000000 2.842293 1.413946 0.000000 1.840885 2.476049 1.421195 0.000000 2.844534 1.411305 2.513358 3.019276 0.000000 1.840347 2.472750 3.015314 2.818136 1.422107 0.000000 2.800788 3.757581 2.456182 1.406502 4.409569 4.122913 0.000000 4.140939 4.284511 2.870709 2.465867 5.241080 5.255849 1.421016 0.000000 4.145045 2.452456 1.416710 2.435319 3.753733 4.412512 2.807284 2.462313 0.000000 4.649078 3.748728 2.460250 2.813168 4.949374 5.346217 2.427660 1.415029 1.412024 0.000000 4.152623 2.449264 3.754903 4.419573 1.419794 2.444315 5.794217 6.547703 4.807704 6.106024 0.000000 2.802035 3.755218 4.407767 4.125346 2.456750 1.408548 5.332361 6.541991 5.789176 6.709414 2.816731 0.000000 5.340503 5.803272 4.389430 3.854429 6.730239 6.634978 2.554251 1.518777 3.861787 2.562026 8.046316 7.856639 0.000000 4.659147 3.744690 4.950239 5.354601 2.461169 2.824080 6.716142 7.627858 6.104818 7.338994 1.411067 2.441543 9.089611 0.000000 4.130373 4.259165 5.219312 5.241960 2.848022 2.452003 6.527288 7.630825 6.523401 7.603850 2.447592 1.415420 9.011167 1.412553 0.000000 4.145400 1.020801 2.074318 3.363840 2.073025 3.362242 4.529194 4.810801 2.589847 3.996229 2.584865 4.528436 6.309287 3.990410 4.786496 0.000000 2.898965 4.636724 3.442813 2.163861 5.070325 4.494078 1.096811 2.180841 3.904014 3.425336 6.465068 5.529180 2.756762 7.229478 6.834766 5.488531 0.000000 5.015050 2.675027 2.175056 3.431207 4.037551 4.974054 3.904541 3.451912 1.097397 2.177724 4.829430 6.308602 4.738304 6.204646 6.843043 2.370986 5.001237 0.000000 5.744284 4.620393 3.445346 3.909122 5.890579 6.392760 3.426473 2.176261 2.169629 1.096058 6.955413 7.756933 2.774239 8.237357 8.593755 4.686703 4.339431 2.494390 0.000000 5.019061 2.669158 4.035071 4.976687 2.176830 3.437797 6.309157 6.863757 4.826948 6.203609 1.097391 3.913997 8.372709 2.178657 3.441730 2.362299 7.099164 4.598276 6.926888 0.000000 2.904859 4.636409 5.071200 4.500144 3.444344 2.167228 5.533409 6.850465 6.461641 7.224236 3.912244 1.095551 8.042672 3.436953 2.181773 5.488999 5.512307 7.099504 8.300907 5.009468 0.000000 5.753482 4.618753 5.893185 6.401604 3.448183 3.919275 7.764100 8.619266 6.957086 8.240013 2.171316 3.438120 10.092093 1.095257 2.180530 4.684026 8.306231 6.931481 9.085098 2.500739 4.348377 0.000000 5.495450 6.292325 4.900263 4.215195 7.184337 6.978528 2.891314 2.182629 4.507437 3.287776 8.553141 8.179224 1.106597 9.563749 9.404339 6.848017 2.838505 5.411556 3.530370 8.933374 8.282399 10.597195 0.000000 5.537015 6.291052 4.901849 4.211746 7.068203 6.840319 2.871084 2.182134 4.515030 3.305827 8.369326 7.951775 1.106398 9.312508 9.131333 6.866548 2.800307 5.417975 3.559976 8.766493 8.043781 10.319838 1.779744 0.000000 6.264288 6.291851 4.905059 4.642319 7.350029 7.424983 3.471567 2.177212 4.076576 2.667331 8.600315 8.695133 1.103631 9.728572 9.775687 6.647088 3.826809 4.759526 2.418492 8.803153 8.964304 10.687125 1.783813 1.784230 0.000000 4.977140 5.353622 6.291214 6.229641 3.942459 3.440804 7.467442 8.620442 7.602339 8.654976 3.442978 2.178898 9.962008 2.184099 1.094461 5.864663 7.682786 7.929567 9.653398 4.350738 2.511499 2.522941 10.335492 10.022934 10.759986 0.000000 C13H11NS 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 0 202.2107999999999 AuxInfo=1/0/N:13,14,15,11,12,10,9,7,8,5,3,6,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:26SNC3C3C3C3C3C3C3C3C3C3CC3C3HHHHHHHHHHH/rB:;s2;s1s3;s2;s1s5;s4;s7;s3;s8s9;s5;s6;s8;s11;s12s14;s2;s7;s9;s10;s11;s12;s14;s13;s13;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4642294 0.3207755 0.2695406 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= 6151 LenP2D= 20508. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.48D-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 -953.690030670575 -953.725263975857 -0.035233305282 -953.898486715739 -0.173222739882 -953.881954649365 0.016532066374 -953.970189690785 -0.088235041420 -953.971523265690 -0.001333574904 -953.971639884715 -0.000116619025 -953.971757624145 -0.000117739431 -953.971759832512 -0.000002208366 -953.971781615037 -0.000021782526 -953.971781778179 -0.000000163142 -953.971781743055 0.000000035124 -953.971781801976 -0.000000058921 -953.971781806566 -0.000000004589 -953.971781806643 -0.000000000077 -953.971781806676 -0.000000000033 -953.971781806703 -0.000000000027 -953.971781807 17 9.499952416108e+02 -4.223033285603e+03 1.325890654249e+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= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 939523652 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= 8.57D-15 1.23D-09 XBig12= 7.14D+02 1.60D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 8.77D+01 1.97D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 1.22D+00 2.13D-01. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 6.83D-04 2.85D-03. 60 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 9.93D-08 2.44D-05. 10 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 1.88D-11 3.52D-07. 3 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 3.30D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.014 -1.156 162.200 4.142 -1.555 71.346 513.612 -5.246 365.802 11.084 -4.310 114.053 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1265.600S Thu Nov 2 17:09:58 2017 -88.09630 -14.03581 -9.96020 -9.95780 -9.93894 -9.93884 -9.91316 -9.91038 -9.91031 -9.90946 -9.90846 -9.90659 -9.90470 -9.90348 -9.89166 -7.69768 -5.72087 -5.71608 -5.70663 -0.88494 -0.78704 -0.77684 -0.73134 -0.70426 -0.68295 -0.66849 -0.63396 -0.61302 -0.57594 -0.55858 -0.54585 -0.50177 -0.49126 -0.48401 -0.43008 -0.41765 -0.41115 -0.40914 -0.39031 -0.38485 -0.37943 -0.37782 -0.36654 -0.34544 -0.33684 -0.32690 -0.32562 -0.31468 -0.30220 -0.29068 -0.28583 -0.26342 -0.23187 -0.22699 -0.19788 -0.15631 -0.04696 -0.03977 -0.03898 -0.00656 0.00575 0.02830 0.05469 0.09226 0.10026 0.10313 0.10936 0.11507 0.13204 0.13256 0.13902 0.14993 0.15763 0.16339 0.16763 0.18247 0.18336 0.20557 0.21489 0.21868 0.23575 0.23842 0.24879 0.25502 0.26512 0.26950 0.28101 0.29229 0.29673 0.31046 0.32156 0.33202 0.33485 0.33988 0.34291 0.34729 0.34900 0.36804 0.37161 0.37419 0.37792 0.39207 0.39415 0.39765 0.40114 0.41140 0.41398 0.41898 0.42658 0.43708 0.43802 0.45292 0.46601 0.47256 0.48481 0.49459 0.50957 0.52889 0.54473 0.56882 0.58420 0.58761 0.61002 0.61928 0.62555 0.63196 0.67275 0.68827 0.69623 0.70326 0.72815 0.74824 0.78364 0.83463 0.85652 0.85793 0.89030 0.91177 0.92246 0.94035 0.94873 0.96074 0.96778 0.99286 1.00840 1.01839 1.06696 1.07611 1.07907 1.10095 1.12823 1.13778 1.17998 1.20138 1.21175 1.26731 1.28352 1.31052 1.43459 1.45577 1.48411 5.12551 5.16059 5.27437 7.51411 22.26957 22.32558 22.53444 22.54898 22.57068 22.58355 22.62904 22.65338 22.66524 22.67531 22.70273 22.77533 22.79109 31.52319 191.78359 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 N C C C C C C C C C C C C C H H H H H H H H H H H 0.205933 -0.496328 0.547937 -0.334381 0.533886 -0.321610 -0.418886 0.466785 -0.399741 -0.425838 -0.403072 -0.274997 -0.810917 -0.212606 -0.256804 0.294744 0.243780 0.222800 0.232322 0.223616 0.241501 0.227708 0.230621 0.230190 0.222740 0.230617 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 N C C C C C C C C C C C C C 0.205933 -0.201584 0.547937 -0.334381 0.533886 -0.321610 -0.175106 0.466785 -0.176940 -0.193516 -0.179457 -0.033496 -0.127365 0.015102 -0.026187 0.00000 -1.65786264e-01 8.32936952e-01 1.77028652e-01 2.82014265e+02 -1.15565797e+00 1.62199772e+02 4.14179290e+00 -1.55542006e+00 7.13456384e+01 -15.7422 -7.6751 -4.0209 0.0015 0.0025 0.0026 10.3823 34.0323 102.9901 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 -13.2719 34.0314 102.9886 151.8251 165.7502 198.3289 250.0970 292.0202 317.4312 337.4675 401.4138 416.4367 422.8590 435.4039 475.2288 514.3504 537.6696 544.3207 564.8562 633.6444 661.9689 676.8652 711.9590 720.2335 748.7716 785.1110 808.7306 843.2394 853.1221 879.1117 888.4565 923.8591 932.6913 965.2848 994.9669 1026.1806 1043.9435 1046.4067 1054.6909 1124.3322 1150.1019 1170.5678 1219.2613 1239.9271 1244.9022 1279.1452 1295.2304 1352.9088 1383.9317 1398.2193 1399.0829 1422.6724 1469.5197 1471.9212 1479.9687 1496.9563 1500.4882 1585.9004 1588.9158 1599.9666 1625.4360 2974.1441 3050.8631 3082.4856 3112.7625 3115.3147 3125.9404 3135.9588 3142.2810 3147.0405 3169.7218 3550.6187 1.0343 5.7095 3.6724 4.4757 4.0453 4.8521 4.4167 4.5838 4.4992 4.4164 4.1292 6.7490 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