Gaussian 09 GINC-KIMIK2032 CBGUSER 000242448 EM64L-G09RevD.01 17-Jan-2018 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 265.67719999999986 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,6,7,10,9,11,8,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:30ClSNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s8;s9;s1s5s9;s2s4s5;s10;s10;s13;s14;s15s16;s2;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27034.inp" -scrdir="/scratch/" chk=000242448.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 000242448 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 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 16 17 18 18 18 11 12 18 6 7 8 8 12 11 12 7 19 20 21 22 9 10 11 13 14 15 23 16 24 17 25 17 26 27 28 29 30 1.7154 1.752 1.7992 1.4907 1.4921 1.4197 1.375 1.361 1.3568 1.3679 1.5174 1.0956 1.0939 1.0927 1.0964 1.4243 1.4716 1.4097 1.4039 1.405 1.3971 1.0907 1.3967 1.0889 1.3984 1.089 1.399 1.0889 1.0883 1.0978 1.0996 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 6 7 8 11 3 3 7 7 19 3 3 6 6 21 3 3 4 8 8 10 9 9 13 1 1 5 2 2 4 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 28 28 29 2 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 8 12 12 19 20 19 20 20 21 22 21 22 22 4 9 9 10 11 11 13 14 14 5 9 9 4 5 5 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 103.8486 122.3462 122.202 117.0897 115.9452 114.903 120.5008 120.6316 120.6905 111.4631 120.7732 114.8538 120.661 120.7332 111.3336 117.0333 121.0996 121.5349 122.8307 115.806 121.3616 120.27 119.7907 119.9383 116.6945 119.4952 123.8102 119.8005 114.4405 125.756 119.8376 119.8083 120.354 119.8165 120.0924 120.0901 120.233 119.7655 120.0011 120.2372 119.8092 119.9532 119.9373 120.0486 120.0137 112.0564 112.0805 107.7852 107.2149 108.932 108.6949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 12 8 8 8 8 6 6 7 7 12 12 8 8 12 12 11 11 19 19 20 20 3 3 4 4 8 8 11 11 8 8 10 10 9 9 14 14 9 9 13 13 10 10 23 23 10 10 24 24 13 13 25 25 14 14 26 26 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 18 18 18 6 6 7 7 8 8 8 8 8 8 12 12 11 11 12 12 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 5 28 29 30 19 20 21 22 4 9 4 9 3 9 2 5 1 9 2 4 21 22 21 22 10 11 10 11 13 14 13 14 1 5 1 5 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -2.3349 178.2633 64.4495 -56.1454 -175.7088 135.9695 -1.9043 2.3181 -135.6236 -42.9131 143.6059 -116.8945 69.6245 -170.5171 2.9335 178.8457 -1.8253 -179.4592 0.404 179.5331 0.1727 -147.464 0.1532 0.3105 147.9277 -8.7621 170.7848 178.0521 -2.401 60.0554 -120.3157 -119.4668 60.1621 -179.4677 0.6727 0.0864 -179.7732 179.5828 -0.5607 -0.0456 179.8109 -179.6778 -0.0343 -0.0476 179.5958 0.0937 -179.6862 -179.7621 0.458 0.0932 179.8396 -179.5502 0.1962 -0.0484 -179.8329 179.731 -0.0535 -0.0455 179.739 -179.7915 -0.007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 180 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 30 30 30 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= 9870 NPrTT= 49240 LenC2= 8719 LenP2D= 27961. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 9.60D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00759 0.00950 0.01021 0.01536 0.01650 0.01804 0.01908 0.02047 0.02072 0.02085 0.02105 0.02106 0.02112 0.02114 0.02120 0.02121 0.02173 0.02185 0.02535 0.03329 0.03541 0.03793 0.04487 0.04663 0.09955 0.10399 0.10478 0.10847 0.12209 0.14452 0.15916 0.15999 0.16000 0.16000 0.16005 0.16008 0.16023 0.16194 0.17786 0.20957 0.21456 0.22010 0.22164 0.23709 0.24855 0.24994 0.25005 0.25068 0.25197 0.25468 0.26493 0.26871 0.27628 0.29833 0.30165 0.30295 0.32007 0.33748 0.33939 0.34031 0.34096 0.34187 0.34368 0.34522 0.34776 0.34933 0.34942 0.35000 0.35358 0.36413 0.40485 0.41055 0.41500 0.41639 0.44993 0.45572 0.45909 0.46051 0.48124 0.49144 0.51823 0.52373 0.58245 RFO step: Lambda=-7.52925953D-07. 1 2 3 0.00224806 0.00000268 0.00000000 0.00000696 0.00000679 0.00000679 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.45851 3.42385 3.55256 2.79367 2.80980 2.63356 2.59087 2.56029 2.53585 2.58044 2.90261 2.06788 2.07176 2.07221 2.06772 2.73079 2.81686 2.68109 2.68661 2.68507 2.66752 2.06947 2.66795 2.06923 2.67326 2.07073 2.67257 2.07053 2.07063 2.07652 2.07629 2.08114 1.75415 2.19054 2.23108 2.04002 2.02480 2.01996 2.04338 2.08620 2.06264 2.01429 2.05255 2.01802 2.05519 2.09853 2.01068 2.02958 2.10903 2.14342 2.12688 1.97255 2.18356 2.09814 2.11412 2.07092 2.00126 2.09023 2.19132 2.09149 1.99752 2.19416 2.10535 2.08288 2.09494 2.10605 2.08656 2.09057 2.09934 2.08801 2.09583 2.09895 2.08817 2.09605 2.08571 2.09915 2.09833 1.91945 1.91619 1.83824 1.91746 1.93506 1.93610 -0.02107 3.12540 1.09157 -1.02023 -3.10570 2.28760 -0.18011 0.13707 -2.33434 -0.69296 2.49879 -2.09638 1.09537 -3.08214 0.00822 3.13003 -0.01703 3.10897 -0.00285 -3.13238 0.01442 -2.60070 0.01262 0.01124 2.62456 -0.03189 3.08961 -3.11998 0.00152 0.95607 -2.18677 -2.16292 0.97743 -3.11478 -0.00435 0.00596 3.11638 3.12991 -0.00492 -0.01047 3.13789 -3.13614 0.00204 0.00423 -3.14078 0.00929 -3.12725 -3.13911 0.00754 0.00323 3.14081 -3.13495 0.00264 -0.00169 -3.14088 3.13483 -0.00437 -0.00453 3.13467 3.14109 -0.00290 -0.00006 0.00033 0.00005 0.00008 0.00007 0.00000 0.00010 -0.00004 0.00008 -0.00017 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00008 -0.00004 -0.00019 -0.00014 -0.00011 -0.00007 -0.00002 -0.00008 -0.00002 -0.00009 -0.00003 -0.00007 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00003 -0.00003 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00004 0.00011 -0.00005 -0.00005 0.00000 0.00007 -0.00007 -0.00001 -0.00007 0.00008 0.00008 -0.00007 -0.00001 -0.00008 0.00001 0.00007 -0.00005 0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 0.00000 0.00004 0.00002 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00002 -0.00004 0.00006 0.00000 -0.00004 0.00002 -0.00006 0.00003 0.00003 0.00002 0.00004 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 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 0.00000 0.00006 0.00091 0.00019 0.00023 0.00033 0.00012 -0.00010 0.00009 0.00004 -0.00014 -0.00020 0.00002 0.00000 0.00004 -0.00004 -0.00024 0.00028 0.00004 0.00002 0.00004 0.00012 0.00009 0.00011 0.00014 0.00015 0.00006 0.00014 0.00007 0.00008 0.00006 0.00002 0.00012 -0.00010 -0.00040 -0.00050 -0.00021 -0.00010 0.00005 -0.00003 -0.00023 -0.00016 0.00021 -0.00008 -0.00012 -0.00010 -0.00001 0.00015 0.00035 -0.00038 0.00006 -0.00016 0.00016 0.00000 -0.00002 -0.00003 0.00005 0.00013 0.00002 -0.00015 -0.00010 -0.00014 0.00025 -0.00002 -0.00003 0.00005 0.00003 -0.00009 0.00006 -0.00001 -0.00003 0.00005 -0.00006 0.00001 0.00005 0.00001 0.00001 -0.00002 0.00006 -0.00008 0.00004 0.00004 -0.00006 0.00001 0.00021 -0.00081 0.00045 0.00042 0.00043 0.00084 0.00045 -0.00040 -0.00039 0.00040 -0.00028 0.00113 0.00045 -0.00050 0.00017 -0.00052 0.00061 0.00027 -0.00015 0.00045 -0.00063 0.00019 0.00034 -0.00012 0.00002 0.00025 -0.00009 -0.00047 -0.00081 0.00089 0.00164 0.00128 0.00203 0.00037 0.00081 0.00001 0.00045 0.00018 0.00028 -0.00055 -0.00045 -0.00025 -0.00053 0.00048 0.00021 0.00030 0.00013 0.00020 0.00003 -0.00017 -0.00023 0.00011 0.00005 0.00002 -0.00013 0.00020 0.00004 -0.00009 0.00007 -0.00003 0.00013 -0.00027 0.00067 0.00003 -0.00016 -0.00020 -0.00024 0.00028 -0.00013 0.00024 -0.00022 0.00023 -0.00004 -0.00001 -0.00007 0.00001 0.00001 -0.00013 -0.00042 -0.00025 -0.00021 -0.00013 -0.00009 -0.00014 -0.00010 -0.00021 -0.00009 -0.00018 -0.00010 -0.00010 -0.00007 -0.00004 -0.00009 -0.00012 0.00069 0.00103 -0.00008 -0.00009 -0.00014 0.00002 0.00019 -0.00013 0.00006 0.00002 0.00006 -0.00011 -0.00005 0.00009 0.00010 0.00017 -0.00021 0.00022 0.00024 -0.00045 0.00006 -0.00033 0.00027 0.00035 -0.00032 -0.00006 -0.00030 0.00009 0.00021 -0.00017 0.00010 0.00007 -0.00015 0.00001 0.00014 -0.00002 0.00005 -0.00004 -0.00005 0.00006 -0.00001 0.00012 -0.00009 -0.00004 -0.00015 -0.00008 -0.00004 0.00015 0.00006 0.00004 0.00088 -0.00037 0.00025 0.00020 0.00022 -0.00149 -0.00143 0.00095 0.00067 0.00160 0.00050 0.00029 -0.00082 -0.00066 0.00048 -0.00121 0.00019 0.00031 0.00120 0.00034 -0.00099 -0.00025 -0.00036 0.00000 -0.00011 0.00057 0.00089 -0.00062 -0.00030 0.00196 0.00134 0.00159 0.00098 0.00033 -0.00059 0.00066 -0.00026 0.00016 -0.00024 0.00077 0.00036 -0.00001 -0.00007 -0.00062 -0.00068 -0.00044 -0.00021 -0.00003 0.00020 0.00015 0.00022 0.00021 0.00028 -0.00004 0.00015 -0.00028 -0.00009 0.00019 0.00000 0.00011 -0.00008 -0.00021 0.00157 0.00022 0.00005 0.00012 -0.00012 0.00018 -0.00004 0.00028 -0.00035 0.00007 -0.00003 -0.00001 -0.00003 -0.00002 -0.00024 0.00015 -0.00038 -0.00023 -0.00017 -0.00001 0.00000 -0.00003 0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00022 0.00033 0.00056 -0.00029 -0.00019 -0.00009 0.00000 -0.00004 -0.00029 0.00026 -0.00006 -0.00006 -0.00022 -0.00004 0.00024 0.00044 -0.00021 -0.00015 0.00006 0.00039 -0.00045 0.00004 -0.00036 0.00032 0.00049 -0.00030 -0.00020 -0.00040 -0.00005 0.00046 -0.00019 0.00007 0.00012 -0.00012 -0.00008 0.00020 -0.00003 0.00002 0.00001 -0.00011 0.00008 0.00003 0.00013 -0.00008 -0.00006 -0.00009 -0.00016 0.00000 0.00019 -0.00001 0.00004 0.00108 -0.00118 0.00070 0.00062 0.00065 -0.00064 -0.00098 0.00055 0.00027 0.00198 0.00020 0.00144 -0.00034 -0.00116 0.00066 -0.00173 0.00080 0.00058 0.00105 0.00079 -0.00162 -0.00006 -0.00002 -0.00012 -0.00008 0.00083 0.00080 -0.00109 -0.00111 0.00285 0.00298 0.00287 0.00300 0.00070 0.00022 0.00068 0.00020 0.00034 0.00004 0.00021 -0.00009 -0.00027 -0.00060 -0.00014 -0.00047 -0.00014 -0.00008 0.00017 0.00023 -0.00002 -0.00001 0.00032 0.00033 -0.00002 0.00001 -0.00008 -0.00005 0.00010 0.00006 0.00009 0.00005 3.45831 3.42543 3.55278 2.79372 2.80992 2.63343 2.59105 2.56024 2.53613 2.58008 2.90268 2.06786 2.07175 2.07218 2.06770 2.73056 2.81701 2.68071 2.68638 2.68490 2.66751 2.06947 2.66792 2.06927 2.67320 2.07071 2.67254 2.07050 2.07062 2.07651 2.07627 2.08117 1.75393 2.19087 2.23165 2.03972 2.02461 2.01987 2.04337 2.08616 2.06235 2.01456 2.05249 2.01795 2.05497 2.09849 2.01092 2.03002 2.10882 2.14327 2.12694 1.97295 2.18311 2.09818 2.11376 2.07124 2.00175 2.08994 2.19111 2.09109 1.99748 2.19461 2.10516 2.08295 2.09506 2.10593 2.08649 2.09076 2.09931 2.08803 2.09584 2.09885 2.08825 2.09608 2.08584 2.09907 2.09828 1.91936 1.91604 1.83824 1.91764 1.93505 1.93615 -0.01999 3.12422 1.09226 -1.01961 -3.10505 2.28697 -0.18109 0.13761 -2.33407 -0.69098 2.49898 -2.09494 1.09502 -3.08330 0.00888 3.12829 -0.01623 3.10955 -0.00180 -3.13159 0.01280 -2.60076 0.01260 0.01112 2.62447 -0.03106 3.09042 -3.12107 0.00041 0.95892 -2.18378 -2.16005 0.98043 -3.11408 -0.00413 0.00663 3.11658 3.13026 -0.00488 -0.01025 3.13780 -3.13641 0.00144 0.00409 -3.14125 0.00915 -3.12732 -3.13894 0.00777 0.00321 3.14081 -3.13463 0.00297 -0.00171 -3.14087 3.13474 -0.00442 -0.00444 3.13473 3.14117 -0.00285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000327 0.000052 0.009301 0.002248 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.044679e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 16 17 18 18 18 11 12 18 6 7 8 8 12 11 12 7 19 20 21 22 9 10 11 13 14 15 23 16 24 17 25 17 26 27 28 29 30 1.8302 1.8118 1.8799 1.4783 1.4869 1.3936 1.371 1.3548 1.3419 1.3655 1.536 1.0943 1.0963 1.0966 1.0942 1.4451 1.4906 1.4188 1.4217 1.4209 1.4116 1.0951 1.4118 1.095 1.4146 1.0958 1.4143 1.0957 1.0957 1.0988 1.0987 1.1013 -DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 12 6 7 8 11 3 3 7 7 19 3 3 6 6 21 3 3 4 8 8 10 9 9 13 1 1 5 2 2 4 10 10 15 10 10 16 13 13 17 14 14 17 15 15 16 2 2 2 28 28 29 2 3 3 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 8 8 12 12 19 20 19 20 20 21 22 21 22 22 4 9 9 10 11 11 13 14 14 5 9 9 4 5 5 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 100.5056 125.5089 127.8316 116.8843 116.0124 115.7354 117.0768 119.5303 118.1806 115.4106 117.6024 115.6239 117.7537 120.2369 115.2034 116.2865 120.8386 122.8089 121.8612 113.0191 125.1087 120.2146 121.1301 118.6553 114.6637 119.7615 125.5532 119.8337 114.4496 125.716 120.6276 119.3402 120.0311 120.6678 119.5514 119.7806 120.2832 119.6339 120.0822 120.2612 119.6434 120.0949 119.5021 120.2722 120.2255 109.9762 109.7897 105.3235 109.8623 110.8707 110.9306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 12 12 12 8 8 8 8 6 6 7 7 12 12 8 8 12 12 11 11 19 19 20 20 3 3 4 4 8 8 11 11 8 8 10 10 9 9 14 14 9 9 13 13 10 10 23 23 10 10 24 24 13 13 25 25 14 14 26 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 18 18 18 6 6 7 7 8 8 8 8 8 8 12 12 11 11 12 12 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 5 28 29 30 19 20 21 22 4 9 4 9 3 9 2 5 1 9 2 4 21 22 21 22 10 11 10 11 13 14 13 14 1 5 1 5 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -1.2072 179.072 62.5422 -58.455 -177.9434 131.0701 -10.3197 7.8534 -133.7479 -39.7036 143.1699 -120.1136 62.76 -176.5934 0.471 179.3372 -0.9759 178.131 -0.1632 -179.4721 0.8262 -149.009 0.7232 0.6438 150.376 -1.8272 177.0217 -178.7616 0.0873 54.7788 -125.2926 -123.9261 56.0025 -178.4635 -0.2493 0.3414 178.5556 179.3307 -0.2818 -0.5997 179.7878 -179.6874 0.1171 0.2423 -179.9532 0.5322 -179.1781 -179.8579 0.4318 0.1849 179.9552 -179.6191 0.1512 -0.0966 -179.9594 179.6124 -0.2504 -0.2597 179.6031 179.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.67719999999986 AuxInfo=1/0/N:18,17,15,16,13,14,6,7,10,9,11,8,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:30ClSNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s8;s9;s1s5s9;s2s4s5;s10;s10;s13;s14;s15s16;s2;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.236938 0.000000 5.175364 5.075780 0.000000 4.474171 2.700339 2.383405 0.000000 2.621961 2.631327 4.199642 2.428859 0.000000 6.454010 5.486678 1.490679 2.984122 5.188111 0.000000 5.877899 6.201104 1.492079 3.543647 5.242530 1.517413 0.000000 3.995467 3.962115 1.419733 1.374959 2.789049 2.549985 2.549452 0.000000 2.703898 4.491118 2.476507 2.442846 2.440658 3.777033 3.273358 1.424264 0.000000 3.029382 5.961755 2.961417 3.801254 3.777713 4.274859 3.277431 2.542954 1.471557 0.000000 1.715399 3.891186 3.716765 2.759260 1.356809 4.921496 4.603703 2.400808 1.409703 2.512368 0.000000 3.881049 1.751986 3.613851 1.361000 1.367937 4.331019 4.747350 2.333918 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5.928460 6.828706 6.777728 5.303549 0.000000 6.641976 5.023216 2.252575 2.832633 5.090992 1.093920 2.278960 2.817462 4.102798 4.822595 5.045866 4.098170 5.252772 5.580616 6.303372 6.576497 6.897401 4.338861 1.809436 0.000000 5.642880 6.306193 2.255803 3.793050 5.191468 2.277638 1.092700 2.820305 3.271126 3.195384 4.500135 4.836587 3.695091 3.515492 4.381540 4.230075 4.618365 6.291359 3.193471 2.632985 0.000000 6.433259 7.179203 2.191677 4.486796 6.089891 2.281436 1.096368 3.388597 3.917166 3.557916 5.314457 5.681708 3.327087 4.215049 3.816591 4.606691 4.432004 6.990455 2.635929 3.197521 1.807671 0.000000 4.481032 6.534139 2.819222 4.234935 4.778617 4.197131 3.485156 3.047411 2.707411 2.164001 3.780423 4.898091 1.090681 3.419132 2.163725 3.890766 3.413980 6.946310 4.565641 5.067546 4.025875 3.366339 0.000000 2.912286 6.443815 4.475366 4.757881 4.160971 5.447817 4.384232 3.801761 2.702909 2.166530 3.014103 4.849445 3.419210 1.088898 3.889122 2.159013 3.410752 7.395829 6.439322 5.665440 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148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22401 0.97483 1.00886 1.09749 0.90258 1.79653 1.79166 1.80050 0.22700 0.22754 0.22730 0.85302 0.79007 0.89664 0.77018 0.68781 0.91218 0.74104 1.22736 0.97753 1.00745 1.09097 0.80286 1.79053 1.79764 1.80890 0.21156 0.21033 0.20909 0.60631 0.70019 0.83560 0.28574 0.48821 0.85954 1.15958 0.83050 0.85533 0.82331 1.00224 0.88179 1.08969 0.17994 -0.02801 0.34347 1.15967 0.83037 0.87735 0.74097 1.00716 1.03728 0.90759 0.04161 0.07365 0.30312 1.15970 0.83036 0.88222 0.72614 0.93385 1.11333 0.89706 -0.12911 0.21330 0.27097 1.17429 0.81430 0.75163 0.60616 0.89688 0.81566 0.93280 0.10544 0.10827 0.19407 1.17430 0.81428 0.75132 0.61148 0.89755 0.83107 0.91456 0.09995 0.14145 0.17336 1.17443 0.81387 0.77486 0.34476 0.88713 0.87131 0.78290 0.03097 0.04816 0.20193 1.17421 0.81388 0.74575 0.37478 0.91873 0.88735 0.84335 -0.09270 -0.10622 0.23666 1.17429 0.81383 0.74912 0.44794 0.89553 0.81278 0.91950 -0.12617 0.18593 -0.18380 1.17435 0.81389 0.75501 0.64080 0.87694 0.88102 0.81848 0.05030 0.13251 0.23914 1.17436 0.81419 0.77562 0.53264 0.90459 0.87050 0.80354 0.05640 0.28843 0.24780 1.17437 0.81396 0.75389 0.54383 0.92726 0.77378 0.92451 0.05332 0.21862 0.19643 1.17437 0.81395 0.75379 0.53651 0.92555 0.78057 0.91848 0.07548 0.23367 0.17673 1.17438 0.81412 0.75541 0.51143 0.92311 0.77681 0.92352 0.02386 0.24254 0.09110 1.17438 0.81412 0.75554 0.51166 0.92159 0.77599 0.92590 0.02412 0.21606 0.10816 1.17439 0.81414 0.75576 0.52430 0.94042 0.77355 0.90567 0.15094 0.21913 -0.01476 1.17418 0.81435 0.72588 0.80871 0.92307 0.85993 0.95795 0.20666 0.13596 0.25940 0.51362 0.24903 0.51038 0.24134 0.51276 0.23636 0.51342 0.24021 0.51612 0.22130 0.51861 0.21936 0.51907 0.24703 0.51910 0.24791 0.51924 0.24624 0.50682 0.22089 0.50452 0.21418 0.50632 0.24203 1.2586 -5.2950 0.4247 5.4591 -105.3574 -122.6776 -115.2245 8.1979 2.8778 0.2459 9.0624 -8.2577 -0.8047 8.1979 2.8778 0.2459 90.6623 -126.5198 11.0114 46.7413 -67.0400 -8.5654 50.7614 -25.8028 -2.7421 8.5417 -4652.1288 -2070.0626 -438.0058 260.6372 -79.8617 274.9003 -131.2693 -169.5733 -143.8121 -1322.3321 -934.4337 -423.5954 -28.7535 -56.1001 71.7984 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.67719999999986 AuxInfo=1/0/N:18,17,15,16,13,14,6,7,10,9,11,8,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:30ClSNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s8;s9;s1s5s9;s2s4s5;s10;s10;s13;s14;s15s16;s2;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.334632 0.000000 5.282851 5.094138 0.000000 4.574782 2.749675 2.348242 0.000000 2.683267 2.682410 4.165786 2.420790 0.000000 6.563140 5.507003 1.478344 2.976498 5.158499 0.000000 6.014280 6.278045 1.486884 3.580913 5.251583 1.535996 0.000000 4.108929 4.010194 1.393618 1.371031 2.774373 2.553620 2.587445 0.000000 2.817849 4.576923 2.468831 2.472850 2.455136 3.786339 3.296220 1.445073 0.000000 3.205906 6.067196 2.947395 3.833686 3.831691 4.271781 3.271567 2.565984 1.490619 0.000000 1.830167 3.932424 3.691199 2.747035 1.341913 4.899509 4.615631 2.388428 1.418774 2.582148 0.000000 3.958087 1.811826 3.577778 1.354845 1.365510 4.307154 4.768687 2.322767 2.766699 4.256916 2.296214 0.000000 4.281598 6.877506 3.073857 4.481343 4.844935 4.398893 3.368429 3.176579 2.525092 1.421692 3.685226 5.102733 0.000000 3.275723 6.924700 4.076637 4.883306 4.530215 5.208108 4.011183 3.693056 2.535896 1.420879 3.239819 5.156166 2.444890 0.000000 5.162594 8.273940 4.251024 5.862061 6.147710 5.409250 4.171476 4.528062 3.823798 2.461420 4.910765 6.487594 1.411589 2.822413 0.000000 4.369544 8.313599 5.021063 6.173752 5.904614 6.081306 4.700916 4.902852 3.831338 2.461402 4.588110 6.530030 2.822945 1.411817 2.443724 0.000000 5.205770 8.915663 5.100049 6.593004 6.601705 6.175535 4.777155 5.248436 4.339832 2.849261 5.284413 7.105564 2.451061 2.450674 1.414627 1.414265 0.000000 6.780838 1.879934 4.900496 2.907767 4.117499 4.858006 6.012065 4.263115 5.307119 6.725975 5.126078 2.838828 7.325222 7.720365 8.716839 9.050419 9.499150 0.000000 7.434849 6.074442 2.188109 3.672666 5.967912 1.094276 2.283333 3.370737 4.636136 5.055503 5.758789 5.025725 4.922544 6.081764 5.854583 6.853637 6.760703 5.172379 0.000000 6.684550 5.041671 2.205200 2.831905 5.019833 1.096326 2.269739 2.797729 4.070450 4.781264 4.969628 4.058261 5.173278 5.591915 6.240954 6.587974 6.880452 4.303070 1.851741 0.000000 5.767139 6.376839 2.219049 3.831671 5.186516 2.265043 1.096566 2.856156 3.290834 3.211703 4.501727 4.850714 3.668004 3.590176 4.381834 4.311675 4.670264 6.285567 3.181146 2.564404 0.000000 6.582971 7.233687 2.194368 4.495046 6.095602 2.291121 1.094191 3.407354 3.935335 3.549329 5.332907 5.685690 3.239714 4.249995 3.736330 4.634333 4.413805 6.937754 2.626394 3.193819 1.849752 0.000000 4.726129 6.567394 2.760288 4.168480 4.832202 4.097730 3.384823 2.994805 2.728891 2.178590 3.870178 4.887702 1.095117 3.437201 2.176964 3.918061 3.442763 6.854801 4.437257 4.958703 3.967801 3.242952 0.000000 2.973184 6.659208 4.515820 4.910011 4.259257 5.536128 4.462843 3.912288 2.750636 2.180044 3.085640 4.990695 3.438645 1.094989 3.917388 2.174370 3.440568 7.590743 6.511613 5.713923 3.843456 4.897620 4.343827 0.000000 6.087967 8.979131 4.787289 6.534108 6.980111 5.864325 4.714375 5.237568 4.696936 3.450217 5.800108 7.234311 2.173239 3.918156 1.095782 3.438858 2.180799 9.303837 6.125705 6.799492 5.096637 4.085532 2.501493 5.013127 0.000000 4.862412 9.043829 5.965876 7.025068 6.596873 6.934007 5.526223 5.805536 4.707594 3.449979 5.310218 7.301627 3.918607 2.173460 3.438911 1.095678 2.180523 9.852989 7.749752 7.355223 4.984483 5.479109 5.013722 2.497600 4.348000 0.000000 6.153592 10.011150 6.084110 7.672356 7.681699 7.081248 5.642303 6.319848 5.435542 3.944985 6.357049 8.201158 3.444497 3.443912 2.182793 2.181967 1.095731 10.577092 7.603869 7.817649 5.530527 5.146375 4.348582 4.345422 2.516252 2.515274 0.000000 6.925241 2.480538 4.578682 2.823066 4.340795 4.288286 5.478700 4.084939 5.225113 6.581165 5.210336 3.037972 7.238936 7.482443 8.588116 8.792559 9.291278 1.098848 4.671770 3.552080 5.661488 6.454480 6.857559 7.312034 9.213911 9.548863 10.354549 0.000000 6.857128 2.477901 4.493126 2.776064 4.297995 4.503433 5.714115 4.024018 5.160005 6.502875 5.154040 2.997249 6.900020 7.638869 8.280988 8.904920 9.194377 1.098724 4.644166 4.166283 6.169602 6.530897 6.293385 7.665247 8.761265 9.788515 10.252874 1.798630 0.000000 7.652249 2.416867 5.986312 3.999875 4.970254 5.866716 7.076293 5.360317 6.366496 7.802428 6.080657 3.786844 8.405327 8.779111 9.801575 10.123049 10.588857 1.101290 6.105311 5.263067 7.340965 7.997778 7.911530 8.607053 10.375574 10.909769 11.669141 1.811784 1.812334 0.000000 0.5560257 0.2393770 0.1770727 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 49240 LenC2= 8692 LenP2D= 27818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.02D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1523.54460065224 -1523.58465472842 -0.040054076173 -1523.79578209187 -0.211127363459 -1523.80865105657 -0.012868964691 -1523.83057281637 -0.021921759807 -1523.83310454463 -0.002531728253 -1523.83324031407 -0.000135769447 -1523.83327104088 -0.000030726804 -1523.83327578275 -0.000004741874 -1523.83343928654 -0.000163503787 -1523.83343902043 0.000000266109 -1523.83343939480 -0.000000374373 -1523.83343963095 -0.000000236149 -1523.83343965839 -0.000000027444 -1523.83343965979 -0.000000001392 -1523.83343965986 -0.000000000070 -1523.83343965985 0.000000000007 -1523.83343965988 -0.000000000029 -1523.83343966 18 1.518954912300e+03 -6.578380341863e+03 2.040116870587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.95170357e-01 -2.08322554e+00 1.67078974e-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 27 28 29 30 17 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023700109 0.039037373 0.008477449 -0.015970379 0.033357809 0.006415654 -0.006668494 0.011751046 0.013067834 0.003820552 -0.003736785 -0.002756837 0.003561075 0.000597221 -0.000749116 -0.006644725 -0.006140054 -0.005946247 0.014291706 -0.008682280 -0.002456134 -0.012091603 -0.003521634 -0.010282428 0.002627450 -0.001117593 0.000519500 -0.006222688 -0.002839873 -0.001339003 -0.038815078 -0.027846070 -0.005394490 0.025028763 -0.009470103 0.001819097 -0.002645764 -0.002700177 -0.006591181 0.000063695 0.000183598 0.005065233 0.004933224 -0.003308268 -0.009018762 0.004669795 0.001931127 0.009591915 0.010510503 -0.001671374 0.000449729 -0.007895681 -0.028598660 -0.008289599 0.004094753 -0.000010141 -0.000843367 0.001220937 0.006426471 0.003860795 -0.005523816 0.004503289 0.002676638 -0.002094097 -0.001254475 -0.002173518 -0.001754036 -0.000416019 -0.002026405 -0.002166389 0.000755156 0.003217727 0.002378111 -0.001419410 -0.003743840 0.002340270 0.000688628 0.004023519 0.005083602 -0.000842194 0.000294226 0.000656368 -0.000489529 0.002574162 0.001462925 0.001364917 -0.001179408 -0.001951088 0.003468004 0.000736855 0.039037373 0.010203812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1523.84719288927 -1523.84722986901 -0.000036979743 -1523.84722929354 0.000000575465 -1523.84723031270 -0.000001019155 -1523.84723035074 -0.000000038040 -1523.84723036693 -0.000000016189 -1523.84723036773 -0.000000000806 -1523.84723036779 -0.000000000056 -1523.84723036780 -0.000000000014 -1523.84723037 9 1.518282595535e+03 -6.540002012473e+03 2.021339424673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.00885 1 Cl 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74385 1.22399 0.97510 1.00938 1.09576 0.91262 1.79704 1.78963 1.80049 0.22750 0.22832 0.22777 0.85290 0.75627 0.89103 0.82770 0.71208 0.93862 0.74108 1.22729 0.97843 1.00708 1.09324 0.83197 1.78982 1.79628 1.80860 0.21201 0.21094 0.20947 0.59150 0.67625 0.82709 0.32909 0.51379 0.87091 1.15941 0.83069 0.84262 0.78782 1.00706 0.89698 1.11505 0.17778 -0.03888 0.35322 1.15966 0.83036 0.87766 0.73847 0.99916 1.04284 0.91540 0.02780 0.07649 0.30117 1.15967 0.83038 0.88195 0.71899 0.94288 1.10640 0.90629 -0.13861 0.20469 0.26608 1.17431 0.81430 0.75270 0.60806 0.88740 0.81269 0.93827 0.09956 0.10469 0.20590 1.17433 0.81428 0.75262 0.61662 0.89072 0.82133 0.91979 0.09775 0.13943 0.17854 1.17442 0.81390 0.77455 0.34115 0.88667 0.87138 0.78796 0.02740 0.06875 0.19872 1.17426 0.81393 0.74429 0.40448 0.90880 0.87765 0.84079 -0.10837 -0.12495 0.23648 1.17434 0.81388 0.74865 0.46818 0.88220 0.81237 0.90917 -0.12542 0.17392 -0.18477 1.17446 0.81391 0.74819 0.70157 0.86835 0.84414 0.80538 0.06816 0.11925 0.22786 1.17440 0.81421 0.77086 0.55077 0.89002 0.86408 0.79805 0.06156 0.27751 0.24381 1.17440 0.81398 0.75353 0.55693 0.92164 0.77417 0.91260 0.05317 0.22276 0.18596 1.17440 0.81398 0.75397 0.55397 0.91592 0.77826 0.91132 0.07047 0.23426 0.18181 1.17441 0.81415 0.75476 0.52472 0.91318 0.77837 0.91432 0.01905 0.24420 0.10024 1.17441 0.81415 0.75533 0.52406 0.91386 0.77559 0.91579 0.03497 0.21492 0.10183 1.17443 0.81417 0.75567 0.53796 0.93383 0.77174 0.89441 0.14750 0.21606 -0.00572 1.17428 0.81433 0.72741 0.81131 0.92169 0.82314 0.94758 0.20891 0.14579 0.25078 0.51364 0.24436 0.51014 0.24140 0.51159 0.23787 0.51315 0.23362 0.51440 0.22755 0.51517 0.22899 0.51583 0.25410 0.51568 0.25487 0.51565 0.25325 0.50627 0.22254 0.50520 0.21438 0.50597 0.25036 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.010039 0.285163 -0.131754 0.030973 0.121269 -0.397875 -0.405394 0.055100 0.232655 0.327490 -0.371267 -0.445280 -0.369134 -0.388370 -0.237398 -0.224912 -0.240045 -0.825203 0.242006 0.248455 0.250546 0.253229 0.258043 0.255840 0.230068 0.229451 0.231095 0.271193 0.280421 0.243674 0.00000 5.08083269e-01 -2.38715182e+00 1.90630251e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2914 -6.0675 0.0485 6.2036 -106.4405 -123.6153 -115.3887 7.7030 3.2512 0.1903 8.7077 -8.4671 -0.2405 7.7030 3.2512 0.1903 108.6100 -138.1956 0.1241 47.6029 -71.2514 -12.7839 52.9847 -30.6289 -8.7900 10.0667 -4811.8470 -2146.6290 -461.8075 280.9675 -77.3017 284.3327 -164.3981 -180.3539 -171.6925 -1355.3175 -960.4534 -437.4135 -34.5962 -62.3462 79.3782 0 -1523.8472304 8.607E-9 9.597E-5 6.4739454,-6.2951024,-0.178843,5.7269552,2.417204,0.1414661 C01 [X(C13H12Cl1N3S1)] 0.5080833 -2.3871518 0.019063 @ 0.000002784 -0.000070761 -0.000011640 -0.000291304 0.000107261 -0.000038614 0.000095281 0.000117115 0.000004129 -0.000177338 0.000063711 0.000031902 -0.000208320 -0.000084949 -0.000111179 -0.000123281 -0.000072082 -0.000004646 0.000090507 -0.000059457 0.000098252 0.000103594 0.000017290 -0.000201650 -0.000145189 0.000083277 0.000076663 0.000204632 -0.000016941 -0.000035989 0.000195019 -0.000085503 -0.000029908 0.000522067 -0.000009378 0.000232298 -0.000057749 0.000046150 0.000042571 -0.000049227 -0.000037513 -0.000005888 0.000006239 0.000011230 0.000060796 -0.000005153 -0.000011895 -0.000037442 -0.000089319 0.000017096 -0.000012171 -0.000043600 -0.000125924 -0.000045476 0.000028584 0.000016080 0.000000470 0.000039001 -0.000000507 0.000022712 -0.000046173 -0.000007136 -0.000021219 -0.000027271 0.000006208 -0.000026720 0.000006663 -0.000001495 0.000015565 0.000001612 0.000001102 -0.000025032 -0.000009692 0.000012524 0.000020051 -0.000012624 -0.000012061 -0.000025552 -0.000026994 -0.000003540 -0.000002552 0.000004007 0.000045104 0.000009605 0.000004084 0.000042733 0.000016349 0.000009158 0.000012260 0.000004316 265.67719999999986 AuxInfo=1/0/N:18,17,15,16,13,14,6,7,10,9,11,8,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:30ClSNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s8;s9;s1s5s9;s2s4s5;s10;s10;s13;s14;s15s16;s2;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000242448 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H12ClN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.67719999999986 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,6,7,10,9,11,8,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:30ClSNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s8;s9;s1s5s9;s2s4s5;s10;s10;s13;s14;s15s16;s2;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13607.inp" -scrdir="/scratch/" chk=000242448-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 000242448 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 35 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000465 0.000097 0.036385 0.010995 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.614049e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1476.5327284200 220 504 220 72 72 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.67719999999986 AuxInfo=1/0/N:18,17,15,16,13,14,6,7,10,9,11,8,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:30ClSNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s8;s9;s1s5s9;s2s4s5;s10;s10;s13;s14;s15s16;s2;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.334632 0.000000 5.282852 5.094137 0.000000 4.574783 2.749674 2.348242 0.000000 2.683267 2.682410 4.165786 2.420791 0.000000 6.563140 5.507003 1.478344 2.976498 5.158499 0.000000 6.014280 6.278045 1.486884 3.580913 5.251583 1.535996 0.000000 4.108929 4.010194 1.393618 1.371032 2.774373 2.553619 2.587445 0.000000 2.817850 4.576923 2.468830 2.472850 2.455137 3.786338 3.296220 1.445073 0.000000 3.205906 6.067195 2.947395 3.833686 3.831691 4.271780 3.271567 2.565983 1.490618 0.000000 1.830167 3.932423 3.691198 2.747036 1.341914 4.899509 4.615631 2.388429 1.418774 2.582147 0.000000 3.958088 1.811825 3.577777 1.354845 1.365510 4.307154 4.768688 2.322768 2.766699 4.256915 2.296214 0.000000 4.281598 6.877505 3.073857 4.481343 4.844935 4.398892 3.368429 3.176579 2.525092 1.421693 3.685226 5.102733 0.000000 3.275724 6.924700 4.076636 4.883306 4.530215 5.208107 4.011183 3.693056 2.535895 1.420878 3.239818 5.156166 2.444890 0.000000 5.162594 8.273939 4.251024 5.862061 6.147710 5.409249 4.171475 4.528062 3.823798 2.461421 4.910765 6.487594 1.411589 2.822412 0.000000 4.369544 8.313599 5.021063 6.173752 5.904614 6.081305 4.700915 4.902852 3.831338 2.461403 4.588110 6.530030 2.822945 1.411817 2.443725 0.000000 5.205771 8.915663 5.100050 6.593005 6.601705 6.175535 4.777155 5.248436 4.339832 2.849262 5.284414 7.105565 2.451061 2.450674 1.414628 1.414266 0.000000 6.780838 1.879934 4.900496 2.907767 4.117499 4.858007 6.012066 4.263115 5.307120 6.725974 5.126078 2.838828 7.325222 7.720365 8.716839 9.050419 9.499150 0.000000 7.434850 6.074442 2.188109 3.672667 5.967913 1.094277 2.283333 3.370737 4.636136 5.055504 5.758789 5.025725 4.922544 6.081764 5.854583 6.853637 6.760703 5.172380 0.000000 6.684550 5.041671 2.205201 2.831905 5.019833 1.096326 2.269740 2.797729 4.070450 4.781264 4.969628 4.058261 5.173278 5.591915 6.240954 6.587974 6.880452 4.303071 1.851742 0.000000 5.767140 6.376838 2.219050 3.831671 5.186516 2.265044 1.096567 2.856156 3.290834 3.211703 4.501726 4.850715 3.668005 3.590176 4.381834 4.311675 4.670264 6.285567 3.181147 2.564405 0.000000 6.582971 7.233687 2.194369 4.495046 6.095602 2.291121 1.094191 3.407353 3.935335 3.549329 5.332906 5.685690 3.239714 4.249994 3.736330 4.634332 4.413805 6.937754 2.626394 3.193820 1.849752 0.000000 4.726130 6.567394 2.760288 4.168480 4.832203 4.097729 3.384822 2.994805 2.728891 2.178590 3.870178 4.887702 1.095116 3.437200 2.176963 3.918061 3.442762 6.854801 4.437257 4.958703 3.967801 3.242952 0.000000 2.973184 6.659207 4.515820 4.910011 4.259257 5.536128 4.462844 3.912289 2.750636 2.180044 3.085640 4.990695 3.438645 1.094990 3.917389 2.174370 3.440569 7.590743 6.511613 5.713923 3.843456 4.897620 4.343827 0.000000 6.087967 8.979131 4.787289 6.534109 6.980111 5.864325 4.714374 5.237567 4.696936 3.450217 5.800107 7.234311 2.173239 3.918156 1.095782 3.438858 2.180799 9.303836 6.125705 6.799493 5.096637 4.085531 2.501492 5.013127 0.000000 4.862412 9.043828 5.965876 7.025068 6.596873 6.934006 5.526223 5.805536 4.707594 3.449978 5.310217 7.301627 3.918607 2.173460 3.438911 1.095677 2.180523 9.852989 7.749752 7.355222 4.984482 5.479107 5.013721 2.497600 4.348000 0.000000 6.153592 10.011149 6.084110 7.672357 7.681699 7.081248 5.642303 6.319848 5.435542 3.944985 6.357048 8.201159 3.444497 3.443912 2.182794 2.181968 1.095731 10.577092 7.603869 7.817650 5.530527 5.146375 4.348581 4.345423 2.516252 2.515274 0.000000 6.925242 2.480538 4.578681 2.823065 4.340795 4.288285 5.478701 4.084939 5.225113 6.581164 5.210336 3.037971 7.238936 7.482442 8.588115 8.792559 9.291278 1.098848 4.671770 3.552079 5.661488 6.454479 6.857559 7.312034 9.213911 9.548862 10.354549 0.000000 6.857128 2.477902 4.493125 2.776064 4.297995 4.503433 5.714115 4.024018 5.160005 6.502874 5.154040 2.997248 6.900020 7.638869 8.280987 8.904920 9.194378 1.098724 4.644166 4.166282 6.169602 6.530897 6.293385 7.665247 8.761265 9.788515 10.252874 1.798630 0.000000 7.652250 2.416868 5.986312 3.999875 4.970255 5.866717 7.076293 5.360317 6.366496 7.802428 6.080658 3.786845 8.405327 8.779111 9.801576 10.123050 10.588858 1.101290 6.105312 5.263067 7.340965 7.997779 7.911531 8.607054 10.375574 10.909769 11.669141 1.811785 1.812335 0.000000 C13H12ClN3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.67719999999986 AuxInfo=1/0/N:18,17,15,16,13,14,6,7,10,9,11,8,12,1,5,4,3,2/E:(3,4)(5,6)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2/rA:30ClSNN2N2CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s3s6;s3s4;s8;s9;s1s5s9;s2s4s5;s10;s10;s13;s14;s15s16;s2;s6;s6;s7;s7;s13;s14;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5560257 0.2393770 0.1770727 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= 9870 NPrTT= 49240 LenC2= 8692 LenP2D= 27818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.02D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1523.57445694217 -1523.59021867949 -0.015761737316 -1523.80721587414 -0.216997194652 -1523.81486502741 -0.007649153267 -1523.84387193214 -0.029006904738 -1523.84689847895 -0.003026546802 -1523.84711342342 -0.000214944477 -1523.84715126934 -0.000037845914 -1523.84715973694 -0.000008467603 -1523.84722617447 -0.000066437528 -1523.84722588053 0.000000293937 -1523.84722638547 -0.000000504933 -1523.84722667158 -0.000000286117 -1523.84722671014 -0.000000038553 -1523.84722671105 -0.000000000911 -1523.84722671122 -0.000000000174 -1523.84722671127 -0.000000000053 -1523.84722671124 0.000000000031 -1523.84722671 18 1.518282525947e+03 -6.540001780097e+03 2.021339299019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906113. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.15D-14 1.08D-09 XBig12= 6.61D+02 1.80D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.15D-14 1.08D-09 XBig12= 1.44D+02 2.24D+00. 90 vectors produced by pass 2 Test12= 1.15D-14 1.08D-09 XBig12= 9.34D-01 1.50D-01. 90 vectors produced by pass 3 Test12= 1.15D-14 1.08D-09 XBig12= 9.86D-04 3.47D-03. 76 vectors produced by pass 4 Test12= 1.15D-14 1.08D-09 XBig12= 1.78D-07 8.34D-05. 16 vectors produced by pass 5 Test12= 1.15D-14 1.08D-09 XBig12= 2.76D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.08D-09 XBig12= 3.60D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 455 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.651 -1.324 191.938 -3.078 13.469 110.502 527.058 12.423 388.683 -6.644 53.063 208.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.300S 2018-01-17T09:58:09.000+01:00 -100.70221 -88.09990 -14.04348 -14.01613 -14.01549 -10.00809 -10.00468 -10.00355 -9.95971 -9.95623 -9.94472 -9.93117 -9.92152 -9.91479 -9.91450 -9.91414 -9.91377 -9.91358 -9.18123 -7.70103 -7.00702 -6.99378 -6.99243 -5.72432 -5.71869 -5.71070 -0.94531 -0.91837 -0.84146 -0.79705 -0.77498 -0.74570 -0.72146 -0.69100 -0.68204 -0.66123 -0.62615 -0.58768 -0.56603 -0.55757 -0.55267 -0.54092 -0.50243 -0.48801 -0.47651 -0.46419 -0.43002 -0.41627 -0.41511 -0.40039 -0.39486 -0.38745 -0.38109 -0.37863 -0.35974 -0.35810 -0.34166 -0.33798 -0.32890 -0.32405 -0.31814 -0.31069 -0.30377 -0.29857 -0.26903 -0.26279 -0.25545 -0.23936 -0.23269 -0.22145 -0.21415 -0.19712 -0.07590 -0.07180 -0.04430 -0.03906 -0.01975 0.00116 0.02778 0.04522 0.05291 0.06930 0.08041 0.08729 0.09258 0.09623 0.11792 0.12398 0.13177 0.13537 0.14459 0.15327 0.16257 0.16693 0.17100 0.18966 0.19130 0.19865 0.20095 0.20661 0.21561 0.22813 0.23349 0.23978 0.24742 0.25116 0.25634 0.25822 0.26404 0.27451 0.28348 0.29318 0.30392 0.30762 0.31808 0.32550 0.32797 0.34353 0.34626 0.34826 0.35677 0.36071 0.37051 0.37322 0.37474 0.38396 0.39081 0.40143 0.40465 0.41435 0.42400 0.42642 0.43178 0.44920 0.45126 0.45607 0.47522 0.49251 0.50366 0.51956 0.52265 0.54879 0.55298 0.56277 0.57266 0.58625 0.59669 0.61111 0.61511 0.62628 0.63204 0.64048 0.66404 0.68685 0.69923 0.70662 0.71815 0.73254 0.74019 0.76063 0.78160 0.81046 0.82595 0.85246 0.86037 0.88332 0.88709 0.90558 0.91973 0.93823 0.94674 0.95412 0.97003 0.99082 1.01650 1.03867 1.07056 1.07304 1.08905 1.09799 1.10551 1.10716 1.15117 1.16697 1.18432 1.18685 1.19928 1.24170 1.26052 1.32668 1.37066 1.44992 1.49070 1.56084 5.11502 5.12480 5.19468 5.89037 5.91321 5.94330 7.42864 8.86888 22.29225 22.42850 22.46218 22.47000 22.54291 22.54797 22.55307 22.56397 22.58957 22.65644 22.67018 22.70881 22.76899 31.48649 31.51725 31.57585 191.68504 217.77690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S N N N C C C C C C C C C C C C C H H H H H H H H H H H H -0.010048 0.285086 -0.131797 0.030986 0.121290 -0.397835 -0.405343 0.055027 0.232520 0.327661 -0.371248 -0.445107 -0.369302 -0.388254 -0.237408 -0.224927 -0.240055 -0.825210 0.241994 0.248435 0.250529 0.253212 0.258063 0.255819 0.230070 0.229465 0.231096 0.271192 0.280414 0.243674 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl S N N N C C C C C C C C C C C C C -0.010048 0.285086 -0.131797 0.030986 0.121290 0.092594 0.098398 0.055027 0.232520 0.327661 -0.371248 -0.445107 -0.111239 -0.132435 -0.007338 0.004537 -0.008959 -0.029930 0.00000 7.18789710e-01 2.27677028e+00 -5.05844807e-01 2.95651287e+02 -1.32403800e+00 1.91937898e+02 -3.07789374e+00 1.34690301e+01 1.10502448e+02 -4.0157 -1.6601 0.0015 0.0023 0.0031 7.8283 31.4586 56.7501 68.4562 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3642 56.6774 68.4553 72.1403 86.4097 101.2417 120.6540 129.1649 157.2115 171.8257 177.3685 219.1634 234.7502 253.1774 269.3501 337.8193 388.3363 403.2051 408.3210 446.0243 483.4454 517.9680 597.5038 611.8105 616.7169 658.6314 663.4441 683.6481 703.4676 741.7808 772.8934 782.3947 793.7767 795.8124 855.9829 911.2216 926.3137 936.4573 967.5268 979.5603 979.8392 989.2472 994.3040 996.8463 1001.4329 1031.2264 1081.7695 1091.7050 1106.4069 1118.2700 1134.9207 1173.6083 1174.1756 1192.9726 1200.5598 1222.9945 1273.0027 1319.2233 1335.9695 1354.4787 1371.0916 1405.6165 1433.6562 1435.6476 1452.3454 1462.5106 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