Gaussian 09 GINC-KIMIK2023 CBGUSER 000142741 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.36699999999985 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26SSSSC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11315.inp" -scrdir="/scratch/" chk=000142741.chk nprocshared=4 mem=7GB #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 000142741 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 32 32 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 2 3 3 4 4 5 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 5 7 5 8 6 9 6 10 6 8 11 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.7334 1.752 1.7334 1.752 1.7335 1.7521 1.7333 1.752 1.3392 1.3481 1.5008 1.5008 1.3481 1.5008 1.5008 1.0953 1.0923 1.0961 1.0922 1.0961 1.0953 1.0922 1.096 1.0953 1.0961 1.0953 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 A45 A46 5 5 6 6 1 1 2 3 3 4 1 1 8 2 2 7 3 3 10 4 4 9 7 7 7 15 15 16 8 8 8 18 18 19 9 9 9 21 21 22 10 10 10 24 24 25 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 9 10 2 6 6 4 5 5 8 11 11 7 12 12 10 13 13 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 93.7238 93.7281 93.7236 93.7298 117.5838 121.2232 121.193 117.5838 121.2215 121.1947 117.4888 116.1455 126.3623 117.4736 116.1334 126.3894 117.4829 116.1418 126.3721 117.4778 116.1335 126.3853 110.3128 113.3117 110.608 107.7891 108.2444 106.3646 113.3041 110.6124 110.3059 106.3622 107.7934 108.2535 113.3066 110.606 110.3101 106.3658 107.7939 108.2489 110.6108 110.3075 113.3071 108.2556 106.3658 107.7846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 5 5 9 9 6 6 10 10 6 6 1 1 2 2 1 1 11 11 1 1 1 8 8 8 2 2 2 7 7 7 3 3 13 13 3 3 3 10 10 10 4 4 4 9 9 9 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 5 5 7 7 5 5 8 8 6 6 9 9 6 6 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 2 6 8 11 1 6 7 12 4 5 10 13 3 5 9 14 3 4 3 4 2 12 2 12 15 16 17 15 16 17 18 19 20 18 19 20 4 14 4 14 21 22 23 21 22 23 24 25 26 24 25 26 -0.2999 179.7411 0.4483 -178.9234 0.1131 -179.9279 0.207 -179.1427 -0.2995 179.7378 0.4597 -178.9291 0.1046 -179.9327 0.2237 -179.1464 180.0 0.0386 0.0425 -179.9189 -0.4622 178.8126 178.8375 -1.8878 -69.9335 169.1199 49.7922 110.7587 -10.1879 -129.5156 169.1238 49.8011 -69.9343 -10.1594 -129.4821 110.7825 -0.482 178.8156 178.8365 -1.8659 169.1411 49.8167 -69.9116 -10.1855 -129.5099 110.7619 49.8208 -69.9173 169.1489 -129.4851 110.7769 -10.157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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= 7750 NPrTT= 36372 LenC2= 6637 LenP2D= 19926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.50D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00753 0.00755 0.00756 0.01145 0.01178 0.01471 0.01472 0.01477 0.01482 0.02041 0.02042 0.02195 0.02213 0.02892 0.07157 0.07187 0.07188 0.07188 0.07214 0.07214 0.07214 0.07236 0.15415 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16503 0.19042 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25011 0.28366 0.29861 0.29865 0.30059 0.30269 0.31541 0.31991 0.31991 0.32291 0.32293 0.32295 0.32661 0.34116 0.34120 0.34127 0.34181 0.34206 0.34208 0.34212 0.34435 0.34553 0.34559 0.34564 0.35041 0.53570 0.53926 0.61930 RFO step: Lambda=-3.23625526D-08. 1 2 3 0.00120639 0.00000105 0.00000000 0.00000049 0.00000023 0.00000023 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 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 3.46576 3.47820 3.46575 3.47819 3.46576 3.47819 3.46576 3.47819 2.56719 2.57316 2.85042 2.85042 2.57316 2.85042 2.85042 2.09069 2.08265 2.09067 2.08265 2.09070 2.09066 2.08265 2.09067 2.09069 2.09070 2.09066 2.08265 1.66436 1.66437 1.66437 1.66437 1.98702 2.14808 2.14808 1.98702 2.14808 2.14808 2.05449 1.99238 2.23632 2.05449 1.99238 2.23631 2.05449 1.99238 2.23631 2.05449 1.99238 2.23631 1.93944 1.94071 1.93961 1.88232 1.87665 1.88241 1.94071 1.93952 1.93953 1.88233 1.88240 1.87665 1.94071 1.93961 1.93944 1.88241 1.88232 1.87665 1.93952 1.93953 1.94071 1.87665 1.88233 1.88240 -0.00805 3.13442 0.00502 -3.13752 0.00801 -3.13445 -0.00488 3.13753 -0.00806 3.13441 0.00502 -3.13751 0.00802 -3.13445 -0.00488 3.13753 3.14086 0.00022 0.00022 -3.14042 -0.00010 3.14055 -3.14060 0.00005 -1.04206 -3.13901 1.04699 2.09847 0.00152 -2.09566 3.13914 1.04212 -1.04693 -0.00153 -2.09855 2.09559 -0.00010 3.14054 -3.14059 0.00005 -3.13903 1.04697 -1.04208 0.00150 -2.09568 2.09845 1.04212 -1.04692 3.13914 -2.09855 2.09559 -0.00153 0.00003 -0.00002 0.00004 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00001 0.00009 0.00001 0.00009 0.00001 0.00009 0.00001 0.00000 0.00008 -0.00002 -0.00003 0.00008 -0.00003 -0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00001 0.00007 -0.00008 0.00006 -0.00001 0.00001 -0.00002 -0.00007 0.00003 -0.00001 0.00001 0.00006 0.00003 -0.00002 -0.00007 -0.00001 0.00001 0.00006 0.00003 -0.00002 -0.00007 0.00001 0.00006 -0.00001 -0.00007 0.00003 -0.00002 -0.00015 -0.00012 0.00002 0.00016 0.00019 0.00017 -0.00018 -0.00001 -0.00014 -0.00012 0.00002 0.00016 0.00019 0.00017 -0.00018 -0.00001 -0.00014 -0.00012 -0.00012 -0.00010 0.00011 -0.00009 -0.00005 -0.00025 0.00054 0.00053 0.00049 0.00069 0.00068 0.00064 0.00041 0.00038 0.00043 0.00061 0.00058 0.00062 0.00011 -0.00009 -0.00004 -0.00025 0.00053 0.00049 0.00054 0.00068 0.00064 0.00069 0.00038 0.00043 0.00041 0.00058 0.00062 0.00061 0.00004 -0.00012 0.00004 -0.00011 0.00004 -0.00012 0.00004 -0.00012 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00007 0.00000 -0.00003 -0.00003 -0.00003 0.00007 -0.00002 0.00003 -0.00004 -0.00002 -0.00003 0.00007 0.00000 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00007 -0.00003 -0.00004 -0.00002 -0.00087 -0.00078 0.00052 0.00042 0.00087 0.00079 -0.00055 -0.00047 -0.00086 -0.00078 0.00052 0.00042 0.00087 0.00078 -0.00055 -0.00047 -0.00018 -0.00008 -0.00008 0.00001 0.00002 -0.00007 0.00014 0.00005 0.00035 0.00033 0.00032 0.00024 0.00022 0.00021 -0.00022 -0.00021 -0.00018 -0.00014 -0.00012 -0.00009 0.00002 -0.00007 0.00014 0.00004 0.00033 0.00032 0.00036 0.00022 0.00021 0.00024 -0.00021 -0.00018 -0.00023 -0.00012 -0.00009 -0.00014 0.00013 -0.00011 0.00014 -0.00011 0.00013 -0.00011 0.00013 -0.00011 -0.00001 0.00007 -0.00003 -0.00003 0.00007 -0.00003 -0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 0.00002 0.00008 -0.00009 0.00002 0.00007 -0.00009 0.00002 0.00007 -0.00009 0.00002 0.00007 -0.00009 0.00007 0.00006 0.00000 -0.00005 -0.00010 0.00000 0.00006 -0.00001 0.00009 -0.00001 -0.00004 -0.00010 0.00006 0.00000 0.00007 0.00000 -0.00005 -0.00010 -0.00001 0.00009 0.00006 -0.00010 -0.00001 -0.00004 -0.00101 -0.00090 0.00055 0.00058 0.00106 0.00095 -0.00073 -0.00048 -0.00101 -0.00090 0.00055 0.00058 0.00106 0.00095 -0.00073 -0.00048 -0.00032 -0.00020 -0.00020 -0.00008 0.00013 -0.00017 0.00009 -0.00020 0.00089 0.00086 0.00081 0.00092 0.00089 0.00085 0.00019 0.00017 0.00024 0.00047 0.00046 0.00053 0.00013 -0.00017 0.00009 -0.00020 0.00086 0.00082 0.00089 0.00090 0.00085 0.00093 0.00017 0.00024 0.00019 0.00046 0.00053 0.00047 3.46589 3.47809 3.46589 3.47808 3.46589 3.47808 3.46589 3.47808 2.56718 2.57323 2.85039 2.85039 2.57323 2.85039 2.85039 2.09072 2.08263 2.09068 2.08263 2.09072 2.09068 2.08263 2.09068 2.09072 2.09072 2.09068 2.08263 1.66438 1.66438 1.66438 1.66438 1.98695 2.14812 2.14812 1.98695 2.14812 2.14812 2.05451 1.99245 2.23622 2.05451 1.99246 2.23622 2.05451 1.99245 2.23622 2.05451 1.99246 2.23622 1.93951 1.94077 1.93961 1.88227 1.87655 1.88241 1.94077 1.93951 1.93962 1.88232 1.88236 1.87655 1.94077 1.93961 1.93952 1.88241 1.88227 1.87655 1.93951 1.93962 1.94077 1.87655 1.88232 1.88236 -0.00906 3.13351 0.00557 -3.13694 0.00907 -3.13350 -0.00561 3.13705 -0.00906 3.13351 0.00557 -3.13694 0.00908 -3.13350 -0.00561 3.13705 3.14054 0.00002 0.00002 -3.14050 0.00003 3.14038 -3.14050 -0.00016 -1.04117 -3.13815 1.04781 2.09940 0.00241 -2.09481 3.13933 1.04229 -1.04668 -0.00105 -2.09809 2.09612 0.00003 3.14038 -3.14050 -0.00016 -3.13817 1.04779 -1.04118 0.00239 -2.09483 2.09938 1.04229 -1.04668 3.13933 -2.09809 2.09612 -0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.004399 0.001206 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.882242e-08 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 2 3 3 4 4 5 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 5 7 5 8 6 9 6 10 6 8 11 12 10 13 14 15 16 17 18 19 20 21 22 23 24 25 26 1.834 1.8406 1.834 1.8406 1.834 1.8406 1.834 1.8406 1.3585 1.3617 1.5084 1.5084 1.3617 1.5084 1.5084 1.1063 1.1021 1.1063 1.1021 1.1064 1.1063 1.1021 1.1063 1.1063 1.1064 1.1063 1.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 1 1 2 3 3 4 1 1 8 2 2 7 3 3 10 4 4 9 7 7 7 15 15 16 8 8 8 18 18 19 9 9 9 21 21 22 10 10 10 24 24 25 1 2 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 9 10 2 6 6 4 5 5 8 11 11 7 12 12 10 13 13 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 95.361 95.3613 95.3611 95.3612 113.8481 123.0759 123.076 113.8481 123.076 123.0759 117.7135 114.1549 128.1315 117.7138 114.1551 128.1311 117.7136 114.155 128.1314 117.7137 114.1551 128.1312 111.1217 111.1944 111.1312 107.8489 107.524 107.854 111.1943 111.126 111.1268 107.8496 107.8536 107.5239 111.1944 111.1312 111.1217 107.854 107.8489 107.524 111.126 111.1268 111.1943 107.5239 107.8496 107.8536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 8 8 5 5 9 9 6 6 10 10 6 6 1 1 2 2 1 1 11 11 1 1 1 8 8 8 2 2 2 7 7 7 3 3 13 13 3 3 3 10 10 10 4 4 4 9 9 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 5 5 7 7 5 5 8 8 6 6 9 9 6 6 10 10 6 6 6 6 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 2 6 8 11 1 6 7 12 4 5 10 13 3 5 9 14 3 4 3 4 2 12 2 12 15 16 17 15 16 17 18 19 20 18 19 20 4 14 4 14 21 22 23 21 22 23 24 25 26 24 25 -0.4612 179.5888 0.2876 -179.7664 0.459 -179.5909 -0.2797 179.7673 -0.4615 179.5884 0.2879 -179.7663 0.4594 -179.5906 -0.2798 179.7672 179.9582 0.0128 0.0128 -179.9327 -0.0055 179.94 -179.9429 0.0026 -59.7055 -179.8522 59.9883 120.2337 0.0871 -120.0724 179.8596 59.7092 -59.9845 -0.0875 -120.2379 120.0684 -0.0056 179.9399 -179.9428 0.0027 -179.8533 59.9872 -59.7067 0.0858 -120.0737 120.2324 59.7093 -59.9844 179.8597 -120.2378 120.0685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.36699999999985 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26SSSSC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.965100 0.000000 4.315737 3.135500 0.000000 3.135500 4.315179 2.965100 0.000000 1.733369 1.733403 2.684204 2.683734 0.000000 2.684149 2.683789 1.733455 1.733318 1.339200 0.000000 1.751980 2.658274 5.161983 4.758856 2.543319 3.851083 0.000000 2.658422 1.752050 4.759113 5.161811 2.543483 3.851121 1.348114 0.000000 5.162074 4.758955 1.752069 2.658333 3.851199 2.543442 6.387991 6.244203 0.000000 4.759113 5.161811 2.658422 1.752049 3.851103 2.543456 6.244103 6.388046 1.348115 0.000000 2.763925 4.112574 6.638572 5.898678 3.980850 5.238929 1.500837 2.543444 7.781239 7.505422 0.000000 4.112760 2.763765 5.898592 6.638320 3.980914 5.238773 2.543703 1.500788 7.505315 7.781177 3.128570 0.000000 6.638618 5.898680 2.763928 4.112647 5.238989 3.980928 7.781172 7.505433 1.500814 2.543533 9.208135 8.660670 0.000000 5.898592 6.638320 4.112760 2.763766 5.238744 3.980875 7.505215 7.781177 2.543657 1.500787 8.660670 9.208117 3.128670 0.000000 3.075495 4.672480 7.048166 6.107126 4.406066 5.595125 2.143214 3.195027 8.103250 7.747514 1.095254 3.762433 9.547387 8.831437 0.000000 3.727693 4.468820 7.277208 6.847018 4.708923 6.021895 2.177852 2.739886 8.555392 8.392601 1.092273 2.761576 9.935413 9.608673 1.767378 0.000000 2.917396 4.715857 6.987020 5.923802 4.333582 5.489370 2.147572 3.295879 7.986402 7.586313 1.096125 3.971469 9.438991 8.642957 1.775605 1.751915 0.000000 4.468960 3.727430 6.847509 7.277568 4.709187 6.022266 2.740124 2.177624 8.393440 8.556289 2.761559 1.092151 9.609766 9.936533 3.296877 2.094619 3.642604 0.000000 4.715786 2.917269 5.926417 6.988905 4.334820 5.491338 3.295920 2.147549 7.590469 7.990322 3.971158 1.096078 8.648209 9.443647 4.407182 3.642399 4.911784 1.751753 0.000000 4.672728 3.075198 6.103457 7.044946 4.404523 5.592058 3.195311 2.143099 7.741974 8.098042 3.762674 1.095273 8.824892 9.541415 4.569470 3.297098 4.407843 1.767343 1.775686 0.000000 7.277233 6.847005 3.727662 4.468856 6.021918 4.708952 8.555308 8.392594 2.177730 2.739932 9.935407 9.608660 1.092220 2.761643 10.250993 10.717825 10.086107 10.530347 9.647054 9.776704 0.000000 6.987006 5.923900 2.917459 4.715752 5.489433 4.333631 7.986348 7.586367 2.147419 3.295782 9.438967 8.643048 1.095983 3.971293 9.886305 10.086090 9.658361 9.642490 8.639238 8.674757 1.751773 0.000000 7.048063 6.106845 3.075274 4.672544 5.595000 4.405998 8.102967 7.747288 2.143209 3.195133 9.547187 8.831157 1.095319 3.762715 9.810934 10.250804 9.886159 9.784670 8.686245 9.064491 1.767442 1.775595 0.000000 5.926515 6.988933 4.715780 2.917388 5.491358 4.334814 7.590447 7.990397 3.295879 2.147525 8.648318 9.443705 3.971177 1.096075 8.686649 9.647195 8.639238 10.092631 9.667266 9.885345 3.642314 4.911568 4.407362 0.000000 6.103369 7.044925 4.672743 3.075094 5.591967 4.404437 7.741809 8.097972 3.195286 2.143148 8.824805 9.541362 3.762865 1.095312 9.064687 9.776605 8.674561 10.245307 9.885241 9.799235 3.297376 4.407732 4.569835 1.775737 0.000000 6.847600 7.277650 4.469029 3.727518 6.022338 4.709250 8.393430 8.556382 2.740108 2.177684 9.609853 9.936624 2.761661 1.092185 9.785056 10.530447 9.642474 10.720451 10.092676 10.245433 2.094593 3.642364 3.297325 1.751818 1.767303 0.000000 1.0749430 0.2574732 0.2088230 -9.93144 -9.93111 -9.93090 -9.93090 -9.93052 -9.90188 -9.90188 -9.90187 -9.90187 -7.70783 -7.70781 -7.70778 -7.70774 -5.73052 -5.73051 -5.73048 -5.73048 -5.72519 -5.72518 -5.72516 -5.72515 -5.71697 -5.71696 -5.71694 -5.71693 -0.84671 -0.82327 -0.74400 -0.73242 -0.72114 -0.70298 -0.65707 -0.64475 -0.64065 -0.59455 -0.56213 -0.50798 -0.48834 -0.46406 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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|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10258 -88.10257 -88.10255 -88.10254 -9.93145 -9.93144 -9.93111 -9.93090 -9.93090 -9.93052 -9.90188 -9.90188 -9.90187 -9.90187 -7.70783 -7.70781 -7.70778 -7.70774 -5.73052 -5.73051 -5.73048 -5.73048 -5.72519 -5.72518 -5.72516 -5.72515 -5.71697 -5.71696 -5.71694 -5.71693 -0.84671 -0.82327 -0.74400 -0.73242 -0.72114 -0.70298 -0.65707 -0.64475 -0.64065 -0.59455 -0.56213 -0.50798 -0.48834 -0.46406 -0.43926 -0.40337 -0.40116 -0.39875 -0.39761 -0.37928 -0.37424 -0.37358 -0.37140 -0.35450 -0.35349 -0.35285 -0.34497 -0.33170 -0.31970 -0.31431 -0.30661 -0.30553 -0.28190 -0.24708 -0.24385 -0.23444 -0.19050 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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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74102 1.22737 0.97757 1.00637 1.08786 0.82749 1.79078 1.79704 1.81038 0.21125 0.21038 0.20878 0.61339 0.69277 0.85676 0.25735 0.45986 0.89125 0.74102 1.22737 0.97757 1.00637 1.08784 0.82757 1.79078 1.79704 1.81037 0.21125 0.21038 0.20878 0.61340 0.69275 0.85675 0.25750 0.45993 0.89134 0.74102 1.22737 0.97757 1.00637 1.08785 0.82755 1.79078 1.79704 1.81038 0.21125 0.21038 0.20878 0.61337 0.69274 0.85676 0.25741 0.45990 0.89129 0.74102 1.22737 0.97757 1.00637 1.08784 0.82754 1.79078 1.79704 1.81037 0.21125 0.21038 0.20878 0.61340 0.69277 0.85675 0.25748 0.45989 0.89132 1.17406 0.81403 0.71113 0.82122 0.93483 0.82920 0.94808 -0.17359 0.07590 0.29844 1.17406 0.81403 0.71113 0.82124 0.93483 0.82921 0.94807 -0.17358 0.07588 0.29844 1.17431 0.81404 0.74512 0.51191 0.85727 0.90736 0.85704 -0.03089 -0.03838 0.27314 1.17431 0.81404 0.74514 0.51182 0.85725 0.90737 0.85700 -0.03098 -0.03846 0.27318 1.17431 0.81404 0.74512 0.51192 0.85725 0.90736 0.85702 -0.03088 -0.03838 0.27313 1.17431 0.81404 0.74514 0.51182 0.85725 0.90737 0.85700 -0.03097 -0.03846 0.27318 1.17415 0.81432 0.72367 0.71681 0.89026 0.92009 0.93968 0.16275 0.22358 0.20164 1.17415 0.81432 0.72369 0.71675 0.89032 0.92009 0.93971 0.16275 0.22351 0.20164 1.17415 0.81432 0.72368 0.71676 0.89029 0.92011 0.93969 0.16274 0.22355 0.20163 1.17415 0.81432 0.72368 0.71678 0.89031 0.92008 0.93970 0.16275 0.22352 0.20164 0.51110 0.24306 0.51373 0.25181 0.51091 0.24720 0.51378 0.25175 0.51092 0.24721 0.51109 0.24302 0.51375 0.25179 0.51096 0.24709 0.51107 0.24311 0.51092 0.24721 0.51107 0.24305 0.51377 0.25177 -0.0001 -0.0001 -0.0165 0.0165 -80.3303 -111.0588 -116.8046 0.0019 0.0011 0.0002 22.4009 -8.3276 -14.0734 0.0019 0.0011 0.0002 -0.0025 0.0014 -0.3027 0.0005 0.0032 -0.3414 0.0001 0.0001 -0.1308 0.5788 -4799.7401 -1334.0127 -163.8731 0.0534 0.0272 0.0363 -0.0018 -0.0039 -0.0070 -1039.6076 -960.0690 -246.4367 -0.0048 -0.0019 0.0145 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 0 248.36699999999985 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26SSSSC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073592 0.000000 4.553975 3.360314 0.000000 3.360308 4.553968 3.073592 0.000000 1.834003 1.833997 2.815767 2.815764 0.000000 2.815767 2.815763 1.834001 1.833999 1.358499 0.000000 1.840584 2.751892 5.460318 5.062595 2.717001 4.046492 0.000000 2.751894 1.840578 5.062594 5.460312 2.716998 4.046488 1.361656 0.000000 5.460314 5.062597 1.840581 2.751892 4.046490 2.717000 6.757675 6.619067 0.000000 5.062591 5.460314 2.751893 1.840579 4.046489 2.716999 6.619067 6.757672 1.361656 0.000000 2.816931 4.224402 6.932637 6.176643 4.143327 5.420585 1.508377 2.581809 8.135368 7.860895 0.000000 4.224405 2.816930 6.176646 6.932633 4.143325 5.420584 2.581805 1.508379 7.860899 8.135370 3.224400 0.000000 6.932634 6.176648 2.816930 4.224402 5.420585 4.143326 8.135370 7.860897 1.508378 2.581808 9.552612 8.991980 0.000000 6.176640 6.932635 4.224404 2.816930 5.420584 4.143326 7.860898 8.135368 2.581806 1.508378 8.991975 9.552614 3.224399 0.000000 3.035413 4.811488 7.304896 6.278818 4.523118 5.715943 2.168386 3.297877 8.389532 8.013074 1.106345 3.980491 9.832923 9.058939 0.000000 3.795163 4.567008 7.579165 7.140686 4.879005 6.212540 2.166059 2.747946 8.922880 8.761186 1.102091 2.825881 10.290179 9.955741 1.784951 0.000000 3.037990 4.811841 7.299871 6.274142 4.521393 5.711905 2.168497 3.297164 8.380326 8.003858 1.106335 3.978923 9.821911 9.047859 1.784678 1.785001 0.000000 4.567005 3.795160 7.140685 7.579157 4.879000 6.212535 2.747936 2.166058 8.761185 8.922875 2.825875 1.102091 9.955740 10.290176 3.564792 2.099920 3.563652 0.000000 4.811555 3.035515 6.279005 7.304885 4.523200 5.716025 3.297951 2.168447 8.013204 8.389575 3.980544 1.106352 9.059109 9.832928 4.534336 3.564813 4.871101 1.784965 0.000000 4.811779 3.037888 6.273960 7.299876 4.521307 5.711820 3.297083 2.168437 8.003738 8.380289 3.978871 1.106327 9.047700 9.821914 4.871012 3.563641 4.530348 1.784990 1.784677 0.000000 7.579160 7.140689 3.795162 4.567006 6.212538 4.879003 8.922879 8.761186 2.166059 2.747942 10.290176 9.955743 1.102091 2.825878 10.516317 11.088382 10.504233 10.887723 10.053504 10.041116 0.000000 7.299865 6.274135 3.037980 4.811845 5.711898 4.521388 8.380322 8.003851 2.168497 3.297170 9.821906 9.047853 1.106335 3.978934 10.215266 10.504231 10.047140 10.041229 9.154945 8.967801 1.785001 0.000000 7.304900 6.278837 3.035423 4.811485 5.715951 4.523122 8.389543 8.013089 2.168387 3.297869 9.832931 9.058958 1.106345 3.980478 10.069206 10.516328 10.215279 10.053387 8.990465 9.154590 1.784952 1.784678 0.000000 6.279003 7.304889 4.811553 3.035516 5.716028 4.523203 8.013205 8.389575 3.297951 2.168447 9.059107 9.832930 3.980541 1.106353 8.990448 10.053501 9.154956 10.516355 10.069157 10.215277 3.564814 4.871109 4.534318 0.000000 6.273949 7.299874 4.811778 3.037887 5.711817 4.521307 8.003732 8.380284 3.297085 2.168437 9.047691 9.821910 3.978872 1.106327 9.154564 10.041111 8.967802 10.504195 10.215273 10.047196 3.563635 4.530365 4.871003 1.784677 0.000000 7.140681 7.579161 4.567005 3.795161 6.212536 4.879001 8.761185 8.922876 2.747938 2.166058 9.955737 10.290178 2.825876 1.102091 10.053370 10.887722 10.041235 11.088378 10.516356 10.504200 2.099918 3.563665 3.564779 1.784965 1.784990 0.000000 1.0080505 0.2343483 0.1910706 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 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 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= 7750 NPrTT= 36372 LenC2= 6523 LenP2D= 19425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.15D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1979.20356706911 -1979.28203203035 -0.078464961240 -1979.54588527445 -0.263853244105 -1979.55349172194 -0.007606447486 -1979.56342985993 -0.009938137997 -1979.56347424278 -0.000044382844 -1979.56348602093 -0.000011778157 -1979.56389919178 -0.000413170849 -1979.56389935307 -0.000000161285 -1979.56389923447 0.000000118602 -1979.56389942906 -0.000000194589 -1979.56389943413 -0.000000005078 -1979.56389943493 -0.000000000794 -1979.56389943491 0.000000000020 -1979.56389943494 -0.000000000031 -1979.56389943 15 1.974939507161e+03 -7.397494345456e+03 2.086200211638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70920935e-05 -3.42300902e-05 -6.50280246e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002075390 -0.049624776 -0.000040416 -0.002040495 0.049616303 0.000286612 0.002073281 0.049576828 -0.000045212 0.002009677 -0.049647566 0.000290591 -0.028074380 0.000082452 0.000015380 0.028067968 -0.000005591 0.000012253 0.034531208 -0.000390346 -0.002587775 0.034401526 0.000419180 0.002328928 -0.034452365 0.000398150 -0.002559729 -0.034427099 -0.000413782 0.002300349 -0.001550225 -0.001171460 0.000170743 -0.001575801 0.001142050 -0.000203923 0.001562707 0.001131734 0.000263671 0.001552063 -0.001146126 -0.000222764 0.001772771 -0.005606515 0.005583341 0.003395801 0.005490140 -0.000133998 -0.000967201 -0.005906631 -0.003603603 0.003475405 -0.005518805 0.000124704 -0.000960328 0.005935407 0.003628691 0.001733911 0.005606541 -0.005567092 -0.003432638 -0.005501350 -0.000130986 0.000972956 0.005973605 -0.003666200 -0.001772530 0.005586805 0.005541601 0.000953313 -0.005937992 0.003629337 -0.001721267 -0.005600117 -0.005545105 -0.003452867 0.005511863 0.000130604 0.049647566 0.014700197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1979.59888922794 -1979.59892291163 -0.000033683687 -1979.59892279506 0.000000116564 -1979.59892299221 -0.000000197144 -1979.59892300393 -0.000000011726 -1979.59892300520 -0.000000001264 -1979.59892300528 -0.000000000083 -1979.59892300527 0.000000000010 -1979.59892301 8 1.973336058351e+03 -7.291128896831e+03 2.034048587431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|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 0.74107 1.22730 0.97854 1.00640 1.08973 0.86144 1.78900 1.79505 1.81083 0.21195 0.21116 0.20912 0.58393 0.65953 0.85646 0.30365 0.50714 0.92345 0.74107 1.22730 0.97854 1.00640 1.08973 0.86144 1.78900 1.79505 1.81083 0.21195 0.21116 0.20912 0.58393 0.65953 0.85646 0.30366 0.50713 0.92344 0.74107 1.22730 0.97854 1.00640 1.08973 0.86144 1.78900 1.79505 1.81083 0.21195 0.21116 0.20912 0.58393 0.65954 0.85646 0.30365 0.50714 0.92345 0.74107 1.22730 0.97854 1.00640 1.08973 0.86144 1.78900 1.79505 1.81083 0.21195 0.21116 0.20912 0.58393 0.65953 0.85646 0.30366 0.50713 0.92344 1.17433 0.81409 0.71039 0.82744 0.89765 0.77689 0.91132 -0.16511 0.08731 0.29632 1.17433 0.81409 0.71039 0.82744 0.89765 0.77689 0.91132 -0.16511 0.08731 0.29632 1.17443 0.81406 0.74335 0.54166 0.82258 0.89463 0.84253 -0.01121 -0.06320 0.27178 1.17443 0.81406 0.74335 0.54166 0.82258 0.89464 0.84253 -0.01120 -0.06321 0.27178 1.17443 0.81406 0.74335 0.54166 0.82258 0.89463 0.84253 -0.01121 -0.06320 0.27178 1.17443 0.81406 0.74335 0.54166 0.82257 0.89464 0.84253 -0.01120 -0.06321 0.27178 1.17418 0.81434 0.72263 0.73039 0.88252 0.91346 0.93674 0.15925 0.21543 0.20654 1.17418 0.81434 0.72263 0.73039 0.88252 0.91346 0.93674 0.15926 0.21543 0.20654 1.17418 0.81434 0.72263 0.73039 0.88252 0.91346 0.93674 0.15925 0.21543 0.20654 1.17418 0.81434 0.72263 0.73039 0.88252 0.91346 0.93674 0.15926 0.21543 0.20654 0.50613 0.24899 0.50965 0.26317 0.50613 0.24879 0.50965 0.26317 0.50612 0.24899 0.50613 0.24879 0.50965 0.26317 0.50613 0.24879 0.50613 0.24899 0.50612 0.24899 0.50613 0.24879 0.50965 0.26317 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 S S S C C C C C C C C C C H H H H H H H H H H H H 0.234256 0.234262 0.234258 0.234261 -0.330639 -0.330639 -0.030604 -0.030609 -0.030606 -0.030608 -0.755479 -0.755479 -0.755479 -0.755479 0.244886 0.227185 0.245075 0.227185 0.244886 0.245075 0.227185 0.245075 0.244886 0.244886 0.245075 0.227185 0.00000 1.38578195e-06 2.59852144e-07 -1.72140530e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 -0.0438 0.0438 -75.1583 -110.4323 -118.3839 0.0014 0.0000 -0.0001 26.1665 -9.1075 -17.0590 0.0014 0.0000 -0.0001 0.0001 -0.0029 -2.1203 0.0000 -0.0007 -1.2197 0.0000 -0.0010 -0.7289 0.0061 -5139.1767 -1407.9767 -167.1813 -0.0725 0.0014 -0.0754 0.0040 0.0010 0.0042 -1108.2210 -1058.9730 -260.1070 0.0004 0.0004 -0.0315 0 -1979.598923 3.274E-9 2.052E-5 19.4541657,-6.7711892,-12.6829765,0.0010474,-0.0000029,-0.0000398 C01 [X(C10H12S4)] 0.0000014 0.0000003 -0.0172141 @ 0.000047861 -0.000008947 0.000015813 0.000047365 0.000011259 0.000015872 -0.000047358 0.000009845 0.000015780 -0.000047389 -0.000010563 0.000015847 -0.000065636 -0.000001350 -0.000014121 0.000065543 0.000000305 -0.000014138 -0.000023486 -0.000040428 -0.000005302 -0.000020949 0.000039423 -0.000010134 0.000022350 0.000039905 -0.000005227 0.000021623 -0.000039546 -0.000010185 -0.000002967 0.000031402 -0.000001006 -0.000004122 -0.000031399 -0.000005394 0.000003183 -0.000031383 -0.000000999 0.000003987 0.000031381 -0.000005393 0.000003891 -0.000010498 0.000001187 0.000000268 -0.000007785 0.000001475 0.000001532 -0.000001661 0.000001471 0.000000451 0.000007909 0.000003082 -0.000000131 0.000003939 -0.000001411 0.000005895 0.000008198 -0.000001506 -0.000000299 0.000007797 0.000001497 -0.000001544 0.000001654 0.000001437 -0.000003892 0.000010535 0.000001189 0.000000149 -0.000003916 -0.000001432 -0.000005895 -0.000008188 -0.000001487 -0.000000430 -0.000007887 0.000003085 248.36699999999985 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26SSSSC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000142741 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12S4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.36699999999985 0 1 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26SSSSC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32427.inp" -scrdir="/scratch/" chk=000142741-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 000142741 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 32 32 32 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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| 0.000065 0.000021 0.035372 0.011975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.668459e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.1453368993 196 432 196 68 68 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 0 248.36699999999985 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26SSSSC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.073592 0.000000 4.553975 3.360314 0.000000 3.360308 4.553969 3.073592 0.000000 1.834002 1.833998 2.815767 2.815764 0.000000 2.815766 2.815763 1.834001 1.834000 1.358498 0.000000 1.840585 2.751892 5.460318 5.062595 2.717002 4.046492 0.000000 2.751894 1.840578 5.062595 5.460313 2.716998 4.046488 1.361656 0.000000 5.460313 5.062597 1.840581 2.751892 4.046490 2.717000 6.757676 6.619067 0.000000 5.062590 5.460314 2.751892 1.840579 4.046488 2.716999 6.619067 6.757672 1.361656 0.000000 2.816931 4.224402 6.932637 6.176644 4.143327 5.420585 1.508377 2.581809 8.135368 7.860895 0.000000 4.224405 2.816930 6.176647 6.932634 4.143326 5.420584 2.581805 1.508379 7.860900 8.135369 3.224400 0.000000 6.932633 6.176648 2.816929 4.224402 5.420584 4.143325 8.135370 7.860897 1.508378 2.581807 9.552611 8.991980 0.000000 6.176640 6.932635 4.224403 2.816929 5.420583 4.143326 7.860898 8.135368 2.581806 1.508378 8.991975 9.552614 3.224399 0.000000 3.035414 4.811488 7.304897 6.278819 4.523118 5.715943 2.168387 3.297877 8.389533 8.013074 1.106346 3.980492 9.832923 9.058939 0.000000 3.795164 4.567008 7.579165 7.140686 4.879005 6.212539 2.166059 2.747945 8.922880 8.761186 1.102092 2.825881 10.290179 9.955740 1.784952 0.000000 3.037990 4.811841 7.299871 6.274143 4.521393 5.711905 2.168496 3.297163 8.380326 8.003857 1.106334 3.978923 9.821911 9.047858 1.784678 1.785001 0.000000 4.567005 3.795159 7.140685 7.579158 4.879000 6.212534 2.747935 2.166058 8.761185 8.922875 2.825875 1.102090 9.955740 10.290175 3.564792 2.099920 3.563652 0.000000 4.811555 3.035514 6.279005 7.304886 4.523201 5.716025 3.297951 2.168447 8.013204 8.389574 3.980544 1.106352 9.059109 9.832928 4.534336 3.564814 4.871101 1.784965 0.000000 4.811779 3.037888 6.273960 7.299876 4.521307 5.711819 3.297083 2.168436 8.003737 8.380288 3.978870 1.106327 9.047699 9.821913 4.871012 3.563641 4.530347 1.784990 1.784677 0.000000 7.579159 7.140689 3.795161 4.567006 6.212538 4.879003 8.922880 8.761187 2.166059 2.747943 10.290176 9.955744 1.102091 2.825878 10.516318 11.088382 10.504233 10.887723 10.053504 10.041116 0.000000 7.299864 6.274135 3.037980 4.811845 5.711898 4.521388 8.380323 8.003851 2.168497 3.297169 9.821906 9.047853 1.106334 3.978934 10.215267 10.504232 10.047141 10.041229 9.154945 8.967801 1.785000 0.000000 7.304899 6.278837 3.035422 4.811484 5.715950 4.523122 8.389543 8.013089 2.168386 3.297869 9.832930 9.058958 1.106346 3.980478 10.069207 10.516328 10.215278 10.053386 8.990464 9.154590 1.784951 1.784678 0.000000 6.279003 7.304889 4.811553 3.035515 5.716027 4.523203 8.013205 8.389575 3.297951 2.168447 9.059107 9.832930 3.980541 1.106352 8.990448 10.053502 9.154956 10.516355 10.069156 10.215277 3.564814 4.871108 4.534317 0.000000 6.273949 7.299875 4.811778 3.037887 5.711817 4.521307 8.003733 8.380284 3.297085 2.168437 9.047691 9.821911 3.978872 1.106327 9.154565 10.041111 8.967803 10.504195 10.215273 10.047196 3.563635 4.530364 4.871003 1.784676 0.000000 7.140680 7.579161 4.567004 3.795160 6.212535 4.879001 8.761185 8.922876 2.747939 2.166058 9.955737 10.290178 2.825876 1.102091 10.053370 10.887722 10.041234 11.088377 10.516355 10.504200 2.099919 3.563665 3.564779 1.784964 1.784989 0.000000 C10H12S4 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 0 248.36699999999985 AuxInfo=1/0/N:11,12,13,14,7,8,9,10,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)/CRV:5.3,6.3,7.3,8.3,9.3,10.3/rA:26SSSSC3C3C3C3C3C3CCCCHHHHHHHHHHHH/rB:;;;s1s2;s3s4s5;s1;s2s7;s3;s4s9;s7;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0080505 0.2343483 0.1910706 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= 7750 NPrTT= 36372 LenC2= 6523 LenP2D= 19425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.15D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 186 186 186 186 186 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1979.27512956235 -1979.39784982025 -0.122720257904 -1979.58319310642 -0.185343286164 -1979.58569892591 -0.002505819492 -1979.59867791413 -0.012978988218 -1979.59870747617 -0.000029562043 -1979.59875821767 -0.000050741496 -1979.59892279376 -0.000164576089 -1979.59892295764 -0.000000163881 -1979.59892288776 0.000000069881 -1979.59892300264 -0.000000114881 -1979.59892300491 -0.000000002270 -1979.59892300530 -0.000000000391 -1979.59892300531 -0.000000000015 -1979.59892301 14 1.973336062797e+03 -7.291128933331e+03 2.034048610629e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201019. 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= 19306 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= 1.07D-14 1.23D-09 XBig12= 4.65D+02 1.43D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 1.91D+02 4.29D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 1.89D+00 2.85D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 1.88D-03 5.40D-03. 57 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 2.22D-07 8.05D-05. 13 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 2.62D-11 9.82D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 3.45D-15 7.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.479 0.000 185.445 0.000 -0.001 80.726 445.360 0.000 429.047 0.000 -0.002 125.665 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1072.300S 2017-07-17T18:10:29.000+02:00 -88.10614 -88.10614 -88.10614 -88.10614 -9.95177 -9.95129 -9.94383 -9.94382 -9.94335 -9.94335 -9.91007 -9.91006 -9.91006 -9.91006 -7.70734 -7.70731 -7.70731 -7.70727 -5.73064 -5.73063 -5.73062 -5.73061 -5.72551 -5.72551 -5.72550 -5.72550 -5.71650 -5.71650 -5.71650 -5.71649 -0.80897 -0.79192 -0.73463 -0.71004 -0.70459 -0.69342 -0.65017 -0.63956 -0.63422 -0.59479 -0.56757 -0.48807 -0.47659 -0.45886 -0.43045 -0.40244 -0.39799 -0.39456 -0.39337 -0.38223 -0.37476 -0.37380 -0.37376 -0.36115 -0.35484 -0.34827 -0.33409 -0.33038 -0.31777 -0.31298 -0.29394 -0.29249 -0.27553 -0.24284 -0.23670 -0.22774 -0.19401 -0.13876 -0.06078 -0.02060 -0.01886 -0.01476 -0.01344 -0.00607 0.02526 0.03205 0.04320 0.07184 0.08749 0.08828 0.10255 0.10892 0.12335 0.12678 0.13255 0.14196 0.14222 0.15642 0.15762 0.17230 0.18379 0.19797 0.19848 0.19939 0.23147 0.23240 0.23487 0.23497 0.24255 0.24837 0.25264 0.25334 0.29399 0.30524 0.30589 0.30712 0.32539 0.33091 0.34395 0.36527 0.37458 0.39262 0.39405 0.40540 0.43121 0.43460 0.43492 0.43699 0.44122 0.44214 0.47851 0.49612 0.49814 0.50028 0.50051 0.53748 0.55148 0.55936 0.56258 0.59010 0.59757 0.61071 0.61376 0.63838 0.66455 0.68762 0.69023 0.69388 0.72987 0.73283 0.80476 0.81468 0.88071 0.88338 0.90059 0.91693 0.93272 0.93391 0.96759 0.99512 1.02483 1.02669 1.03126 1.03280 1.09333 1.09344 1.09978 1.12112 1.13930 1.16647 1.20717 1.21456 1.23238 1.28231 1.29607 1.29908 5.07520 5.09769 5.10044 5.10173 5.12517 5.13247 5.14705 5.15843 5.18647 5.23763 5.30702 5.40534 7.30845 7.51733 7.52565 7.67864 22.34599 22.36122 22.37666 22.59583 22.59671 22.61773 22.61958 22.72878 22.73167 22.75733 191.53851 191.78060 191.79603 191.98285 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 S S S C C C C C C C C C C H H H H H H H H H H H H 0.234256 0.234262 0.234259 0.234260 -0.330639 -0.330639 -0.030604 -0.030608 -0.030606 -0.030608 -0.755479 -0.755478 -0.755479 -0.755479 0.244886 0.227185 0.245075 0.227185 0.244886 0.245075 0.227185 0.245075 0.244886 0.244886 0.245075 0.227185 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 S S S S C C C C C C C C C C 0.234256 0.234262 0.234259 0.234260 -0.330639 -0.330639 -0.030604 -0.030608 -0.030606 -0.030608 -0.038333 -0.038333 -0.038333 -0.038333 0.00000 3.48658283e-06 -2.32805960e-06 1.72146147e-02 2.80478825e+02 7.48202218e-05 1.85444718e+02 8.42819008e-05 -6.81692392e-04 8.07263730e+01 -16.6842 -9.1661 -0.0019 -0.0014 -0.0014 4.2777 6.2776 45.3550 62.9510 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 -16.6842 45.3234 62.9509 70.0084 112.3259 113.0437 127.8365 129.2229 140.2523 141.4358 199.0169 229.0342 231.3945 257.7366 265.4853 296.4319 299.5532 321.7472 372.1194 424.6347 453.6385 461.1951 461.7911 475.2007 484.9060 486.4927 511.7894 517.7788 687.1784 689.1738 715.3328 799.9812 922.0207 922.0587 922.7851 1032.6900 1032.8279 1045.4822 1045.5265 1088.1768 1089.3020 1090.3260 1094.4329 1169.5777 1172.8736 1390.4534 1390.5702 1406.3278 1406.4323 1455.8842 1455.9130 1461.5429 1461.5867 1468.2410 1468.2522 1477.1955 1477.3781 1598.5622 1665.7764 1674.2282 2977.6682 2977.6994 2979.3896 2979.6946 3053.4862 3053.4903 3054.0717 3054.1047 3095.6974 3095.7294 3100.4301 3100.4874 4.9897 9.0239 5.0081 5.4992 1.0289 1.0272 1.2747 1.2145 2.1995 2.7652 7.3830 4.9931 12.1241 3.4654 3.5514 2.6309 2.7856 3.9251 6.8842 16.3207 6.6778 23.7515 6.8122 12.1869 4.5952 4.6260 7.5809 7.8403 3.4461 3.3475 13.3881 12.1482 8.0710 1.9689 1.9700 1.3566 1.3580 1.4386 1.4389 1.7901 2.3817 2.3811 1.8798 5.6487 5.5911 1.2368 1.2377 1.2130 1.2128 1.0423 1.0424 1.0423 1.0423 1.0463 1.0464 1.0757 1.0763 11.2173 7.4533 7.7628 1.0370 1.0370 1.0372 1.0372 1.0985 1.0985 1.0986 1.0986 1.0983 1.0983 1.0957 1.0957 0.0008 0.0109 0.0117 0.0159 0.0076 0.0077 0.0123 0.0119 0.0255 0.0326 0.1723 0.1543 0.3825 0.1356 0.1475 0.1362 0.1473 0.2394 0.5617 1.7339 0.8097 2.9765 0.8559 1.6214 0.6366 0.6451 1.1699 1.2384 0.9588 0.9368 4.0363 4.5806 4.0426 0.9863 0.9883 0.8524 0.8535 0.9265 0.9268 1.2489 1.6651 1.6678 1.3266 4.5526 4.5316 1.4089 1.4101 1.4135 1.4135 1.3017 1.3018 1.3118 1.3119 1.3290 1.3290 1.3830 1.3841 16.8887 12.1851 12.8204 5.4171 5.4172 5.4244 5.4256 6.0348 6.0348 6.0372 6.0374 6.2014 6.2016 6.2058 6.2058 3.3259 0.0031 0.0000 1.3374 1.3334 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 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