Gaussian 09 GINC-KIMIK2034 CBGUSER 000278332 EM64L-G09RevD.01 25-Mar-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 227.6706999999999 0 1 AuxInfo=1/0/N:13,12,8,9,10,7,11,1,6,5,4,2,3/E:(3,4)(12,13)/CRV:7.3,11.1/rA:26ClSSO1NNCCCCC3CCHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s3s7;s2s3;s4s5s6;s6;s1s12;s7;s8;s8;s9;s9;s5;s10;s10;s6;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16186.inp" -scrdir="/scratch/" chk=000278332.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 000278332 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 35 32 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 1 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 8 10 9 10 11 7 11 19 11 12 22 8 9 14 15 16 17 18 20 21 13 23 24 25 26 1.7927 1.8066 1.8048 1.8108 1.8044 1.2254 1.4881 1.4149 1.0267 1.4204 1.4816 1.023 1.534 1.5304 1.1346 1.1051 1.1143 1.1129 1.1059 1.1046 1.1108 1.527 1.1154 1.1211 1.1085 1.1058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 7 7 11 11 11 12 5 5 5 8 8 9 2 2 2 7 7 15 3 3 3 7 7 17 2 2 2 3 3 20 4 4 5 6 6 6 13 13 23 1 1 1 12 12 25 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 11 19 19 12 22 22 8 9 14 9 14 14 7 15 16 15 16 16 7 17 18 17 18 18 3 20 21 20 21 21 5 6 6 13 23 24 23 24 24 12 25 26 25 26 26 101.9481 102.4902 116.8942 115.058 119.1682 116.7232 118.7021 114.0517 112.2876 109.0513 106.9221 112.7372 107.3443 108.2435 112.0091 111.059 106.3441 111.1789 110.0392 105.916 112.6599 105.6926 110.6779 110.4025 110.6874 106.4251 110.4279 111.6259 107.9499 111.6279 107.8826 107.1283 122.3326 122.1771 115.4902 113.0949 107.4172 108.8532 110.9245 109.2139 107.1413 109.1524 107.7161 107.7866 112.0466 111.7701 108.2001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 10 10 10 9 9 9 11 11 11 19 19 19 7 7 19 19 12 12 22 22 11 11 11 22 22 22 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 6 6 6 23 23 23 24 24 24 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 7 15 16 3 20 21 7 17 18 2 20 21 8 9 14 8 9 14 4 6 4 6 4 5 4 5 13 23 24 13 23 24 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 1 25 26 1 25 26 1 25 26 61.4279 -63.5464 -178.3271 -59.4519 65.3507 -177.1684 -59.0852 -179.7286 65.4387 58.3539 -66.4476 176.1117 77.4258 -156.8799 -40.0559 -69.7563 55.938 172.762 13.3818 -166.5509 159.1696 -20.7631 14.6993 -165.3679 157.4374 -22.6298 81.7406 -155.5291 -39.8376 -62.6992 60.0311 175.7226 56.2745 -178.8175 -61.7934 -67.3855 57.5225 174.5466 173.5047 -61.5873 55.4368 -59.3726 58.5321 176.1087 66.0611 -176.0342 -58.4576 -175.3531 -57.4484 60.1283 63.6058 -55.6161 -177.2567 -57.1532 -176.3752 61.9843 -175.0192 65.7588 -55.8817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32187 LenC2= 5950 LenP2D= 18659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.52D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00406 0.00488 0.00542 0.00683 0.00762 0.00999 0.01199 0.01364 0.01480 0.03633 0.04016 0.04175 0.04434 0.05040 0.05275 0.05495 0.05644 0.05737 0.05761 0.05984 0.06208 0.07201 0.09135 0.09459 0.09659 0.10694 0.11391 0.11745 0.11794 0.12193 0.12627 0.15374 0.15518 0.15802 0.15953 0.16042 0.16083 0.18161 0.20353 0.21704 0.22067 0.22375 0.22453 0.23053 0.24639 0.25010 0.25035 0.25661 0.26875 0.27343 0.28807 0.29527 0.30213 0.31039 0.31875 0.32066 0.32201 0.32384 0.32668 0.32808 0.33039 0.33064 0.33167 0.33222 0.33931 0.34977 0.42681 0.42984 0.43447 0.44058 0.91554 RFO step: Lambda=-1.60579036D-07. 1 2 3 0.00229334 0.00000318 0.00000000 0.00000497 0.00000433 0.00000433 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 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 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 3.59673 3.57794 3.54720 3.58825 3.56529 2.41069 2.76825 2.63183 1.93596 2.63851 2.76166 1.93026 2.93397 2.91432 2.09408 2.08854 2.08219 2.08185 2.08598 2.08182 2.07821 2.89078 2.09048 2.09187 2.07741 2.07940 1.70025 1.68397 2.09882 2.02386 2.12717 2.10960 2.10828 2.05543 1.96716 1.92562 1.85733 1.97838 1.84465 1.88278 1.99001 1.89136 1.83323 1.93259 1.90819 1.90468 1.98061 1.82830 1.88049 1.92862 1.93263 1.90930 1.99692 1.91236 1.87000 1.89377 1.86644 1.92346 2.13634 2.13985 2.00696 1.97893 1.92930 1.85756 1.91403 1.89035 1.89059 1.91988 1.83689 1.83317 1.96255 1.95798 1.94476 1.02562 -1.13507 3.11421 -1.07058 1.06034 -3.13619 -1.06922 3.10882 1.07705 1.08588 -1.05517 -3.12968 1.45150 -2.60064 -0.56262 -1.42070 0.81034 2.84837 0.06349 -3.08700 2.91941 -0.23107 0.01845 -3.11423 3.00616 -0.12652 1.88876 -2.23699 -0.18764 -1.10347 1.05396 3.10332 1.02081 -3.12410 -1.02497 -1.18219 0.95609 3.05522 3.04254 -1.10237 0.99676 -1.01578 1.03174 -3.13309 1.20907 -3.02659 -0.90823 -3.03793 -0.99040 1.12795 1.11290 -0.92819 -3.13663 -1.05287 -3.09396 0.98078 -3.11284 1.12926 -1.07918 0.00010 0.00002 -0.00001 0.00004 -0.00010 -0.00012 0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00000 -0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00006 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00027 0.00024 0.00041 0.00024 -0.00005 -0.00001 0.00007 0.00009 0.00005 -0.00001 0.00005 0.00002 -0.00003 -0.00005 0.00010 -0.00008 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00002 0.00000 -0.00001 -0.00003 -0.00003 -0.00028 -0.00002 -0.00006 -0.00009 -0.00039 -0.00017 0.00005 -0.00023 -0.00003 0.00003 -0.00009 0.00016 0.00004 -0.00013 -0.00022 -0.00030 0.00005 0.00036 -0.00009 0.00019 -0.00004 -0.00006 -0.00030 0.00001 0.00025 0.00013 -0.00032 -0.00033 -0.00001 0.00016 0.00020 0.00033 -0.00001 -0.00009 0.00010 -0.00009 -0.00012 0.00021 0.00012 -0.00005 -0.00007 -0.00026 0.00000 -0.00014 -0.00003 0.00025 0.00014 0.00057 0.00047 0.00036 -0.00076 -0.00102 -0.00081 0.00011 0.00016 0.00018 0.00047 0.00099 0.00041 -0.00104 -0.00082 -0.00101 0.00122 0.00143 0.00124 -0.00032 -0.00011 -0.00266 -0.00245 -0.00062 -0.00083 -0.00270 -0.00290 -0.00162 -0.00162 -0.00165 0.00037 0.00037 0.00035 -0.00006 -0.00034 0.00007 -0.00021 -0.00048 -0.00007 -0.00017 -0.00044 -0.00003 -0.00035 -0.00045 -0.00012 -0.00025 -0.00034 -0.00001 -0.00019 -0.00028 0.00005 -0.00079 -0.00061 -0.00098 -0.00067 -0.00048 -0.00085 -0.00062 -0.00044 -0.00081 0.00028 0.00002 -0.00008 0.00010 -0.00041 -0.00010 0.00001 -0.00001 0.00000 -0.00011 -0.00002 0.00001 -0.00010 -0.00015 -0.00005 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00004 -0.00008 0.00002 0.00003 0.00002 0.00000 0.00005 0.00016 -0.00015 -0.00001 0.00007 -0.00005 0.00020 -0.00022 0.00000 -0.00013 -0.00010 0.00010 -0.00003 0.00016 0.00012 -0.00005 0.00001 -0.00004 0.00004 -0.00008 -0.00001 -0.00010 0.00002 0.00010 0.00002 -0.00005 0.00007 0.00002 -0.00006 0.00018 -0.00001 -0.00022 0.00010 0.00015 -0.00025 -0.00004 0.00006 -0.00003 0.00000 -0.00007 0.00008 -0.00002 -0.00015 -0.00019 0.00024 0.00005 0.00002 -0.00020 -0.00020 -0.00008 0.00018 0.00048 0.00019 0.00016 0.00010 0.00020 -0.00012 -0.00034 -0.00016 -0.00052 -0.00049 -0.00043 -0.00017 -0.00014 -0.00008 -0.00112 -0.00102 -0.00151 -0.00141 -0.00012 -0.00022 -0.00067 -0.00076 0.00114 0.00115 0.00126 0.00163 0.00165 0.00176 0.00009 0.00008 -0.00002 0.00019 0.00018 0.00008 -0.00004 -0.00005 -0.00015 -0.00024 -0.00030 -0.00028 -0.00026 -0.00032 -0.00031 -0.00014 -0.00020 -0.00018 0.00052 0.00057 0.00030 0.00048 0.00052 0.00026 0.00041 0.00046 0.00020 0.00056 0.00026 0.00033 0.00034 -0.00046 -0.00011 0.00009 0.00008 0.00005 -0.00011 0.00003 0.00003 -0.00013 -0.00020 0.00005 -0.00007 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00006 0.00001 0.00002 -0.00001 -0.00004 -0.00024 0.00014 -0.00022 -0.00011 -0.00033 -0.00019 0.00028 -0.00043 -0.00003 -0.00010 -0.00019 0.00026 0.00001 0.00003 -0.00010 -0.00035 0.00006 0.00033 -0.00005 0.00011 -0.00005 -0.00015 -0.00028 0.00011 0.00027 0.00007 -0.00025 -0.00030 -0.00007 0.00034 0.00019 0.00011 0.00010 0.00006 -0.00015 -0.00013 -0.00006 0.00018 0.00012 -0.00012 0.00002 -0.00027 -0.00015 -0.00033 0.00021 0.00030 0.00016 0.00036 0.00027 0.00028 -0.00058 -0.00054 -0.00062 0.00027 0.00026 0.00038 0.00035 0.00066 0.00024 -0.00156 -0.00131 -0.00144 0.00105 0.00130 0.00117 -0.00144 -0.00113 -0.00417 -0.00387 -0.00074 -0.00104 -0.00337 -0.00367 -0.00049 -0.00047 -0.00038 0.00201 0.00202 0.00211 0.00003 -0.00025 0.00006 -0.00002 -0.00030 0.00001 -0.00020 -0.00049 -0.00018 -0.00059 -0.00075 -0.00040 -0.00051 -0.00066 -0.00032 -0.00033 -0.00048 -0.00013 -0.00027 -0.00004 -0.00068 -0.00019 0.00004 -0.00060 -0.00021 0.00002 -0.00062 3.59728 3.57820 3.54753 3.58859 3.56483 2.41059 2.76834 2.63190 1.93600 2.63840 2.76169 1.93029 2.93384 2.91412 2.09412 2.08847 2.08220 2.08187 2.08595 2.08181 2.07821 2.89072 2.09050 2.09189 2.07740 2.07937 1.70002 1.68411 2.09860 2.02375 2.12684 2.10941 2.10856 2.05501 1.96713 1.92551 1.85714 1.97864 1.84467 1.88281 1.98991 1.89101 1.83329 1.93292 1.90813 1.90479 1.98056 1.82815 1.88021 1.92873 1.93291 1.90937 1.99666 1.91206 1.86993 1.89411 1.86663 1.92357 2.13643 2.13991 2.00681 1.97880 1.92924 1.85774 1.91415 1.89023 1.89060 1.91960 1.83675 1.83284 1.96277 1.95828 1.94492 1.02598 -1.13480 3.11449 -1.07116 1.05980 -3.13681 -1.06896 3.10908 1.07743 1.08623 -1.05451 -3.12944 1.44995 -2.60196 -0.56406 -1.41964 0.81164 2.84953 0.06205 -3.08813 2.91525 -0.23494 0.01771 -3.11527 3.00279 -0.13019 1.88828 -2.23746 -0.18802 -1.10147 1.05598 3.10542 1.02084 -3.12435 -1.02491 -1.18221 0.95578 3.05522 3.04233 -1.10286 0.99658 -1.01637 1.03100 -3.13348 1.20857 -3.02725 -0.90855 -3.03825 -0.99088 1.12782 1.11263 -0.92824 -3.13731 -1.05306 -3.09392 0.98019 -3.11304 1.12928 -1.07980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000022 0.009344 0.002294 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.638853e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 12 12 12 13 13 13 8 10 9 10 11 7 11 19 11 12 22 8 9 14 15 16 17 18 20 21 13 23 24 25 26 1.9033 1.8934 1.8771 1.8988 1.8867 1.2757 1.4649 1.3927 1.0245 1.3962 1.4614 1.0214 1.5526 1.5422 1.1081 1.1052 1.1018 1.1017 1.1039 1.1017 1.0997 1.5297 1.1062 1.107 1.0993 1.1004 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 9 7 7 11 11 11 12 5 5 5 8 8 9 2 2 2 7 7 15 3 3 3 7 7 17 2 2 2 3 3 20 4 4 5 6 6 6 13 13 23 1 1 1 12 12 25 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 10 11 19 19 12 22 22 8 9 14 9 14 14 7 15 16 15 16 16 7 17 18 17 18 18 3 20 21 20 21 21 5 6 6 13 23 24 23 24 24 12 25 26 25 26 26 97.4174 96.4843 120.2533 115.9587 121.8778 120.871 120.7956 117.7677 112.7099 110.3296 106.4169 113.3528 105.6909 107.8754 114.0194 108.3669 105.0362 110.7295 109.3311 109.13 113.4806 104.7541 107.7439 110.5017 110.7317 109.3949 114.4149 109.5704 107.1431 108.5048 106.939 110.2061 122.403 122.6044 114.9906 113.3841 110.5408 106.4303 109.6659 108.3088 108.3226 110.0009 105.2462 105.0329 112.4459 112.1838 111.4267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 8 10 10 10 9 9 9 11 11 11 19 19 19 7 7 19 19 12 12 22 22 11 11 11 22 22 22 5 5 5 9 9 9 14 14 14 5 5 5 8 8 8 14 14 14 6 6 6 23 23 23 24 24 2 2 2 2 2 2 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 8 8 8 10 10 10 9 9 9 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 7 15 16 3 20 21 7 17 18 2 20 21 8 9 14 8 9 14 4 6 4 6 4 5 4 5 13 23 24 13 23 24 2 15 16 2 15 16 2 15 16 3 17 18 3 17 18 3 17 18 1 25 26 1 25 26 1 25 58.7636 -65.0346 178.4311 -61.34 60.7533 -179.6905 -61.2621 178.1221 61.7102 62.2164 -60.4566 -179.3174 83.1651 -149.0058 -32.2357 -81.3998 46.4293 163.1995 3.6376 -176.8718 167.2702 -13.2393 1.0572 -178.4322 172.2401 -7.2493 108.2181 -128.17 -10.7507 -63.2242 60.3877 177.8069 58.4881 -178.9979 -58.7264 -67.7343 54.7797 175.0512 174.3246 -63.1614 57.11 -58.2 59.1144 -179.5126 69.2749 -173.4107 -52.0377 -174.0604 -56.7459 64.627 63.7644 -53.1816 -179.7158 -60.325 -177.271 56.1948 -178.3524 64.7016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.6706999999999 AuxInfo=1/0/N:13,12,8,9,10,7,11,1,6,5,4,2,3/E:(3,4)(12,13)/CRV:7.3,11.1/rA:26ClSSO1NNCCCCC3CCHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s3s7;s2s3;s4s5s6;s6;s1s12;s7;s8;s8;s9;s9;s5;s10;s10;s6;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.619045 0.000000 7.326875 2.964144 0.000000 4.706005 4.520647 5.299452 0.000000 4.859351 3.137418 3.120946 2.314742 0.000000 3.153313 4.695308 5.275996 2.318003 2.397754 0.000000 6.218799 2.773862 2.785017 2.772320 1.488058 3.741796 0.000000 7.226036 1.806611 3.291368 3.325076 2.509796 4.341873 1.534039 0.000000 6.922720 3.291516 1.810757 4.172013 2.458300 4.847967 1.530422 2.551526 0.000000 8.325057 1.804763 1.804379 5.650479 3.780276 5.767815 3.213885 2.805536 2.819197 0.000000 4.125682 3.979371 4.528304 1.225412 1.414858 1.420429 2.474039 3.189118 3.734532 5.005935 0.000000 2.709565 6.014694 6.721999 2.770412 3.730795 1.481579 4.944585 5.504474 6.134332 7.199966 2.470906 0.000000 1.792680 7.100271 7.287274 3.409912 4.363116 2.510332 5.548022 6.412230 6.553597 8.066322 3.235003 1.527027 0.000000 6.257693 3.752627 3.770398 2.412703 2.117678 3.995304 1.134621 2.162961 2.171812 4.253067 2.591726 4.943238 5.369299 0.000000 8.206764 2.433057 3.682211 4.097266 3.468823 5.389112 2.190741 1.105066 2.804764 3.033380 4.156612 6.490425 7.332556 2.516454 0.000000 7.052902 2.374572 4.308063 2.825417 2.789394 4.041940 2.183233 1.114326 3.509578 3.775517 2.946502 5.000742 6.028265 2.462420 1.771515 0.000000 6.507690 4.295048 2.368011 4.341619 2.704516 4.918473 2.183626 3.512954 1.112889 3.779727 3.886290 6.119623 6.280928 2.491756 3.808804 4.346066 0.000000 7.928806 3.702214 2.432320 4.813004 3.427165 5.807979 2.181995 2.803742 1.105926 3.061808 4.589836 7.036041 7.449746 2.510509 2.603108 3.796511 1.776971 0.000000 4.970086 2.863133 2.705890 3.196774 1.026733 2.584858 2.136044 2.870508 2.705347 3.364127 2.114711 4.052509 4.776289 3.020479 3.871051 3.272786 3.009379 3.749014 0.000000 9.220882 2.438589 2.438267 6.185852 4.509943 6.625451 3.618478 3.057978 3.083074 1.104597 5.712298 8.016892 8.856244 4.495459 2.871417 4.062937 4.087432 2.915161 4.271896 0.000000 8.775407 2.393052 2.391772 6.499408 4.543359 6.301578 4.214917 3.785177 3.795923 1.110799 5.740391 7.752946 8.671525 5.295627 4.064934 4.653515 4.651442 4.091745 3.926640 1.782339 0.000000 2.810852 4.883151 5.057149 3.189940 2.583476 1.023038 4.059860 4.784579 4.902153 5.724946 2.111870 2.115933 2.807065 4.474354 5.853077 4.681092 4.872621 5.948767 2.438909 6.669798 6.136963 0.000000 2.890864 6.450971 7.319473 3.763201 4.496439 2.104390 5.780584 6.201635 6.948525 7.695984 3.350094 1.115386 2.189170 5.907517 7.231866 5.669689 6.984317 7.889097 4.614590 8.580551 8.121367 2.448606 0.000000 3.705597 6.050823 7.094095 2.433519 4.012573 2.127309 4.977630 5.348755 6.325756 7.394182 2.613692 1.121106 2.171517 4.821003 6.248523 4.659840 6.414118 7.110677 4.502519 8.111836 8.028158 3.014374 1.799461 0.000000 2.377346 6.970595 6.929103 2.997975 4.037745 2.775484 5.044926 6.058321 5.981026 7.816683 3.006965 2.198006 1.108468 4.701250 6.884317 5.750957 5.614610 6.803809 4.626395 8.517574 8.524924 3.139574 3.124078 2.574640 0.000000 2.376493 8.050902 8.372107 4.151044 5.398710 3.471297 6.515992 7.309664 7.577857 9.101683 4.184498 2.192547 1.105837 6.242937 8.197767 6.822013 7.304001 8.432430 5.845170 9.872056 9.715648 3.827778 2.567012 2.504784 1.793681 0.000000 1.0690992 0.2287876 0.2137386 -14.01559 -10.02149 -9.95794 -9.95384 -9.95281 -9.94566 -9.93657 -9.93101 -9.17563 -7.69090 -7.68771 -7.00088 -6.98778 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69507 -88.08671 -88.08357 -18.73154 -14.01900 -14.01559 -10.02149 -9.95794 -9.95384 -9.95281 -9.94566 -9.93657 -9.93101 -9.17563 -7.69090 -7.68771 -7.00088 -6.98778 -6.98726 -5.71404 -5.71091 -5.70875 -5.70562 -5.69949 -5.69618 -0.97853 -0.85560 -0.84178 -0.79410 -0.78412 -0.72060 -0.71044 -0.66511 -0.59524 -0.58634 -0.57191 -0.53569 -0.51510 -0.50513 -0.45633 -0.43868 -0.42946 -0.41661 -0.41075 -0.40580 -0.39643 -0.39178 -0.37454 -0.36338 -0.35644 -0.35236 -0.35096 -0.34482 -0.32876 -0.28421 -0.27507 -0.26432 -0.25827 -0.23305 -0.21422 -0.21317 -0.20883 -0.19118 -0.00254 0.00292 0.00475 0.01857 0.03980 0.05426 0.06073 0.07932 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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 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 0.74381 1.22407 0.97351 1.01257 1.07892 0.92286 1.80232 1.78350 1.80292 0.22760 0.22866 0.22757 0.91515 0.68131 0.92263 0.96273 0.53746 0.97794 0.74101 1.22740 0.97694 1.00897 1.06930 0.83451 1.80296 1.79759 1.79700 0.21017 0.21088 0.21154 0.75939 0.69162 0.67749 0.66872 0.47373 0.55752 0.74101 1.22740 0.97696 1.00879 1.06908 0.83393 1.80464 1.79602 1.79694 0.20984 0.21171 0.21099 0.78118 0.66493 0.68306 0.72417 0.53016 0.46049 1.13241 0.85930 0.96589 0.83751 1.26283 1.05345 1.10762 0.43428 0.23023 0.39453 1.15922 0.83110 0.82380 0.73803 0.94939 1.00385 1.13869 0.12858 0.20067 0.39217 1.15923 0.83112 0.82608 0.73143 0.95435 0.96993 1.16430 0.16257 0.14302 0.43370 1.17437 0.81419 0.72766 0.52474 0.81076 0.88183 0.88521 0.03152 0.14474 0.09444 1.17427 0.81416 0.71399 0.78246 0.92579 0.88342 0.86894 0.28558 0.13364 0.15143 1.17426 0.81415 0.71176 0.80034 0.92060 0.86219 0.89363 0.26148 0.14610 0.15533 1.17422 0.81424 0.70825 0.89298 0.90491 0.91531 0.88059 0.21025 0.23896 0.19417 1.17447 0.81440 0.79474 0.14311 0.85569 0.85963 0.78947 0.06361 0.06980 0.14583 1.17433 0.81431 0.73090 0.61754 0.78585 0.94177 0.89937 0.05043 0.24330 0.11876 1.17438 0.81414 0.73493 0.75016 0.95351 0.73075 0.94560 0.24441 0.05778 0.18893 0.49863 0.22460 0.50876 0.22845 0.50178 0.18415 0.50316 0.20060 0.50827 0.23085 0.48620 0.21500 0.50448 0.19449 0.50027 0.19151 0.49432 0.21344 0.50801 0.24524 0.49946 0.24299 0.50567 0.20442 0.50845 0.22516 -1.2591 0.3951 0.3859 1.3749 -91.4502 -105.7805 -101.2184 2.0308 -5.2869 4.2174 8.0328 -6.2975 -1.7353 2.0308 -5.2869 4.2174 9.5035 58.1377 27.5535 2.9454 60.8684 -8.1364 18.9034 19.8433 -9.0120 -13.9459 -5059.9696 -839.0398 -623.5639 193.1326 -72.9532 -45.6365 83.7728 -86.6223 80.0942 -1041.4928 -987.5608 -235.3037 104.7114 -1.4762 8.9793 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 0 227.6706999999999 AuxInfo=1/0/N:13,12,8,9,10,7,11,1,6,5,4,2,3/E:(3,4)(12,13)/CRV:7.3,11.1/rA:26ClSSO1NNCCCCC3CCHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s3s7;s2s3;s4s5s6;s6;s1s12;s7;s8;s8;s9;s9;s5;s10;s10;s6;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.957671 0.000000 7.547255 3.163968 0.000000 5.201058 4.728998 5.435786 0.000000 5.233574 3.274027 3.206535 2.339038 0.000000 3.240174 4.978499 5.280587 2.344431 2.352047 0.000000 6.630171 2.896287 2.883994 2.821620 1.464895 3.715169 0.000000 7.613647 1.893363 3.435170 3.415772 2.512482 4.462278 1.552589 0.000000 7.301388 3.428084 1.898822 4.209899 2.468608 4.770846 1.542193 2.585947 0.000000 8.581315 1.877100 1.886670 5.763632 3.826566 5.895320 3.224612 2.833011 2.823862 0.000000 4.486646 4.196641 4.596493 1.275684 1.392702 1.396240 2.478165 3.277044 3.718060 5.100142 0.000000 2.820346 6.212216 6.736671 2.839256 3.716155 1.461408 4.960742 5.605838 6.113641 7.288853 2.485793 0.000000 1.903305 7.467984 7.479958 3.802814 4.616392 2.500070 5.862703 6.766692 6.812205 8.323755 3.495122 1.529733 0.000000 6.765741 3.831569 3.842263 2.429863 2.071584 3.924407 1.108138 2.137546 2.157650 4.226256 2.561842 4.959679 5.750834 0.000000 8.623663 2.474881 3.801358 4.187004 3.461854 5.493427 2.201532 1.105206 2.813101 3.014436 4.234203 6.600304 7.715061 2.498810 0.000000 7.433267 2.425147 4.423748 2.918900 2.759172 4.197762 2.181098 1.101849 3.523204 3.797502 3.042926 5.129087 6.400002 2.435097 1.798252 0.000000 6.927040 4.436934 2.425837 4.346557 2.726776 4.770253 2.186808 3.533852 1.101670 3.790113 3.832089 6.059592 6.516464 2.475517 3.799029 4.345443 0.000000 8.358669 3.740507 2.470140 4.867557 3.428064 5.749509 2.191367 2.789514 1.103851 2.957285 4.588841 7.043043 7.768557 2.532171 2.563267 3.783335 1.799952 0.000000 5.143063 3.125230 2.733528 3.255030 1.024463 2.565843 2.123499 2.969669 2.664897 3.480846 2.120408 4.024120 4.891536 2.968214 3.940143 3.356743 2.933704 3.705084 0.000000 9.427870 2.474368 2.468300 6.170942 4.438419 6.647415 3.501378 2.983454 2.951847 1.101653 5.689873 8.013561 9.038985 4.327964 2.745974 4.000793 3.954665 2.660819 4.286935 0.000000 9.036781 2.439242 2.444993 6.659060 4.642574 6.520045 4.244060 3.815346 3.807818 1.099743 5.894366 7.912961 8.957250 5.282679 4.027280 4.686847 4.682004 3.971945 4.114643 1.805547 0.000000 2.931132 5.026778 4.976506 3.253856 2.540424 1.021447 4.003500 4.813255 4.805555 5.743032 2.110257 2.137751 2.849397 4.413751 5.868193 4.727839 4.754857 5.861031 2.347153 6.598601 6.241481 0.000000 2.992832 6.450640 7.257351 3.673839 4.382657 2.119898 5.664211 6.110706 6.843110 7.657331 3.260062 1.106237 2.168603 5.789100 7.149353 5.568970 6.886387 7.785511 4.528331 8.454863 8.169890 2.524358 0.000000 3.801847 6.263894 7.060113 2.324806 3.882895 2.067907 4.891784 5.413609 6.191916 7.465234 2.503616 1.106968 2.151596 4.697065 6.321741 4.785082 6.199658 7.008549 4.422091 8.076921 8.183351 2.987706 1.794175 0.000000 2.435470 7.535800 7.237193 3.609391 4.442067 2.756160 5.555471 6.633388 6.389291 8.227688 3.408491 2.198350 1.099321 5.310029 7.497457 6.360417 5.960480 7.302030 4.829889 8.857942 8.941651 3.145453 3.102009 2.549774 0.000000 2.433070 8.373368 8.556018 4.519402 5.622108 3.456553 6.822093 7.643249 7.840991 9.333398 4.411441 2.195915 1.100373 6.635602 8.575608 7.172033 7.556227 8.766785 5.936460 10.037821 9.967944 3.858814 2.512582 2.527712 1.817453 0.000000 0.9687314 0.2137733 0.1991713 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= 172 172 172 172 172 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32187 LenC2= 5884 LenP2D= 18390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.28D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1714.38119046289 -1714.32439727858 0.056793184312 -1714.54806371281 -0.223666434232 -1714.48124295333 0.066820759483 -1714.61192083499 -0.130677881667 -1714.62466513990 -0.012744304910 -1714.62483333319 -0.000168193284 -1714.62489016204 -0.000056828850 -1714.62489583432 -0.000005672279 -1714.62503395696 -0.000138122642 -1714.62503430797 -0.000000351007 -1714.62503427042 0.000000037546 -1714.62503439601 -0.000000125586 -1714.62503440430 -0.000000008290 -1714.62503440469 -0.000000000390 -1714.62503440468 0.000000000002 -1714.62503440467 0.000000000009 -1714.62503440 17 1.709594225267e+03 -6.343243640759e+03 1.775037706814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.95362654e-01 1.55441827e-01 1.51827055e-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 17 16 16 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008689328 -0.037452569 0.005486135 0.001561894 0.005348493 -0.054086831 -0.002238925 -0.052033075 0.016328283 0.008457544 0.060516161 0.015645995 0.004504333 0.011501967 -0.004302047 0.001057576 0.007527754 0.009878330 0.020021436 0.007982063 0.016777983 0.007317560 0.024037743 0.011054015 0.005541820 0.018215608 0.020422544 -0.025407058 -0.000037744 -0.002831340 -0.009183383 -0.061555751 -0.015889057 -0.005891409 0.008485697 -0.014867172 -0.001412133 0.034478483 0.004055855 -0.004609581 -0.012404073 -0.010578374 -0.001733565 -0.001633415 0.001905400 -0.002473265 -0.006902649 0.002463792 -0.002000725 0.001174013 -0.006863629 -0.000843172 0.000868206 -0.002241090 -0.000371633 -0.000550847 0.001755037 0.001474970 0.001014128 0.001063603 0.004637028 0.004110217 0.003854661 -0.003062536 -0.001770974 -0.001345462 -0.000167450 0.001981073 0.006472331 -0.001660227 -0.010735978 0.002900469 0.000004986 -0.000882306 -0.005386388 -0.002213413 -0.001282228 -0.001673043 0.061555751 0.016425584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1714.64856674962 -1714.64865671048 -0.000089960854 -1714.64865564378 0.000001066701 -1714.64865782493 -0.000002181158 -1714.64864564002 0.000012184916 -1714.64864554378 0.000000096233 -1714.64864571563 -0.000000171847 -1714.64864597025 -0.000000254619 -1714.64864598371 -0.000000013461 -1714.64864598398 -0.000000000266 -1714.64864598403 -0.000000000049 -1714.64864598402 0.000000000005 -1714.64864598 12 1.708983287749e+03 -6.281077880189e+03 1.744349764511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|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 0.74383 1.22405 0.97382 1.01273 1.07873 0.93170 1.80200 1.78284 1.80264 0.22794 0.22932 0.22795 0.90732 0.66513 0.91503 0.98167 0.58771 0.99070 0.74106 1.22733 0.97794 1.00856 1.07575 0.85758 1.80421 1.79593 1.79460 0.21034 0.21150 0.21216 0.76977 0.66474 0.64245 0.74483 0.49702 0.54395 0.74106 1.22732 0.97805 1.00830 1.07429 0.86292 1.80425 1.79394 1.79653 0.21026 0.21231 0.21146 0.77051 0.63329 0.67147 0.75224 0.52757 0.52484 1.13250 0.85925 0.96825 0.85811 1.27517 1.01126 1.10087 0.45920 0.24214 0.42083 1.15911 0.83122 0.81910 0.70574 0.95685 0.99762 1.17131 0.12206 0.17348 0.43533 1.15909 0.83128 0.81724 0.70079 0.96438 0.97510 1.18795 0.15361 0.15595 0.44790 1.17435 0.81419 0.73117 0.51536 0.80813 0.89513 0.88450 0.01227 0.13034 0.07573 1.17437 0.81415 0.71639 0.78720 0.91982 0.86319 0.84722 0.26201 0.15360 0.14690 1.17435 0.81415 0.71337 0.80596 0.92383 0.82126 0.88790 0.26241 0.13456 0.17283 1.17437 0.81423 0.70927 0.88867 0.87232 0.89938 0.85439 0.21650 0.23251 0.19642 1.17450 0.81449 0.79305 0.11646 0.85162 0.85752 0.78390 0.08877 0.05743 0.15412 1.17428 0.81432 0.73215 0.60559 0.78734 0.94271 0.91872 0.01930 0.19487 0.14548 1.17450 0.81409 0.73934 0.75670 0.94327 0.67628 0.95346 0.19452 0.08711 0.20923 0.50703 0.21413 0.50927 0.23687 0.50743 0.18903 0.50893 0.20508 0.50872 0.23361 0.48645 0.21181 0.50573 0.19700 0.50623 0.20021 0.49227 0.20572 0.51151 0.24607 0.50070 0.23314 0.50886 0.21132 0.50966 0.22524 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 Cl S S O N N C C C C C C C H H H H H H H H H H H H H -0.085102 0.220275 0.199386 -0.327578 -0.371811 -0.393307 -0.041173 -0.684853 -0.710614 -0.858055 0.308139 -0.334770 -0.548513 0.278838 0.253858 0.303540 0.285998 0.257671 0.301741 0.297271 0.293559 0.302011 0.242420 0.266157 0.279819 0.265094 0.00000 -5.33050402e-01 7.68320730e-02 2.48368958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3549 0.1953 0.6313 1.5074 -93.1700 -108.2480 -100.7565 3.7665 -4.9145 2.9266 7.5549 -7.5231 -0.0317 3.7665 -4.9145 2.9266 -1.1039 62.5321 39.4587 -6.2429 75.1811 7.3135 20.5239 23.4899 -3.7548 -16.2090 -5455.9045 -976.9589 -616.8552 304.1979 -48.6466 3.4487 68.8652 -70.3924 61.2623 -1139.4978 -1049.8861 -258.1977 87.0541 6.0900 19.1775 0 -1714.648646 4.996E-9 4.816E-5 5.6168489,-5.5932764,-0.0235726,2.8002927,-3.6538157,2.175819 C01 [X(C7H13Cl1N2O1S2)] -0.5330504 0.0768321 0.248369 @ 0.000015415 -0.000098478 -0.000021070 -0.000018318 -0.000024175 0.000007322 -0.000064679 0.000032897 -0.000096075 -0.000015346 -0.000108146 -0.000055959 0.000040206 -0.000025802 -0.000001601 -0.000108276 -0.000000307 -0.000001684 -0.000085069 -0.000024842 -0.000011202 0.000034479 0.000013438 0.000072114 0.000078186 0.000105880 0.000017758 0.000055082 -0.000058960 0.000116584 0.000073968 0.000129151 0.000053467 -0.000007927 -0.000047256 -0.000018453 -0.000045246 0.000185981 -0.000005470 0.000023490 0.000006636 -0.000003623 -0.000002480 -0.000008951 -0.000023236 0.000000498 0.000001620 -0.000007312 -0.000000549 -0.000009935 0.000013938 -0.000002929 -0.000021067 0.000012395 -0.000024072 0.000005536 -0.000023902 -0.000007468 0.000006339 -0.000004569 -0.000013419 0.000000618 0.000004431 0.000053565 -0.000006164 0.000012865 -0.000010126 -0.000008874 -0.000016092 0.000008489 0.000009698 -0.000003275 0.000012873 -0.000021336 -0.000005943 0.000009655 -0.000033499 -0.000011408 227.6706999999999 AuxInfo=1/0/N:13,12,8,9,10,7,11,1,6,5,4,2,3/E:(3,4)(12,13)/CRV:7.3,11.1/rA:26ClSSO1NNCCCCC3CCHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s3s7;s2s3;s4s5s6;s6;s1s12;s7;s8;s8;s9;s9;s5;s10;s10;s6;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000278332 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H13ClN2OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.6706999999999 0 1 AuxInfo=1/0/N:13,12,8,9,10,7,11,1,6,5,4,2,3/E:(3,4)(12,13)/CRV:7.3,11.1/rA:26ClSSO1NNCCCCC3CCHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s3s7;s2s3;s4s5s6;s6;s1s12;s7;s8;s8;s9;s9;s5;s10;s10;s6;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16809.inp" -scrdir="/scratch/" chk=000278332-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 000278332 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 35 32 32 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 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 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 1 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| 0.000298 0.000087 0.104140 0.033310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.016054e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1113.0961580590 180 400 180 63 63 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 0 227.6706999999999 AuxInfo=1/0/N:13,12,8,9,10,7,11,1,6,5,4,2,3/E:(3,4)(12,13)/CRV:7.3,11.1/rA:26ClSSO1NNCCCCC3CCHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s3s7;s2s3;s4s5s6;s6;s1s12;s7;s8;s8;s9;s9;s5;s10;s10;s6;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.957671 0.000000 7.547255 3.163969 0.000000 5.201058 4.728998 5.435786 0.000000 5.233574 3.274028 3.206535 2.339037 0.000000 3.240174 4.978500 5.280587 2.344432 2.352047 0.000000 6.630171 2.896287 2.883994 2.821619 1.464894 3.715169 0.000000 7.613648 1.893363 3.435170 3.415772 2.512483 4.462279 1.552589 0.000000 7.301388 3.428085 1.898822 4.209899 2.468608 4.770846 1.542194 2.585948 0.000000 8.581315 1.877100 1.886671 5.763631 3.826566 5.895319 3.224612 2.833010 2.823862 0.000000 4.486645 4.196642 4.596493 1.275684 1.392702 1.396240 2.478165 3.277045 3.718061 5.100142 0.000000 2.820346 6.212217 6.736671 2.839257 3.716156 1.461408 4.960742 5.605839 6.113641 7.288853 2.485792 0.000000 1.903305 7.467984 7.479957 3.802814 4.616392 2.500070 5.862702 6.766693 6.812205 8.323754 3.495121 1.529732 0.000000 6.765741 3.831569 3.842263 2.429862 2.071584 3.924408 1.108138 2.137546 2.157650 4.226256 2.561843 4.959679 5.750834 0.000000 8.623663 2.474881 3.801358 4.187004 3.461854 5.493427 2.201532 1.105205 2.813101 3.014436 4.234204 6.600304 7.715060 2.498810 0.000000 7.433268 2.425147 4.423748 2.918900 2.759173 4.197763 2.181099 1.101849 3.523204 3.797502 3.042927 5.129088 6.400002 2.435098 1.798251 0.000000 6.927040 4.436934 2.425836 4.346557 2.726775 4.770253 2.186808 3.533852 1.101669 3.790113 3.832090 6.059593 6.516464 2.475517 3.799029 4.345443 0.000000 8.358669 3.740508 2.470140 4.867557 3.428064 5.749509 2.191367 2.789515 1.103852 2.957285 4.588841 7.043043 7.768557 2.532172 2.563268 3.783336 1.799951 0.000000 5.143062 3.125231 2.733528 3.255029 1.024463 2.565843 2.123499 2.969669 2.664897 3.480845 2.120407 4.024120 4.891536 2.968214 3.940143 3.356743 2.933704 3.705084 0.000000 9.427870 2.474368 2.468301 6.170941 4.438419 6.647415 3.501379 2.983453 2.951847 1.101654 5.689874 8.013561 9.038985 4.327964 2.745974 4.000793 3.954665 2.660820 4.286936 0.000000 9.036781 2.439242 2.444994 6.659060 4.642574 6.520045 4.244060 3.815346 3.807819 1.099744 5.894366 7.912961 8.957250 5.282680 4.027281 4.686847 4.682004 3.971945 4.114644 1.805547 0.000000 2.931132 5.026778 4.976505 3.253856 2.540424 1.021447 4.003500 4.813255 4.805555 5.743031 2.110257 2.137751 2.849397 4.413751 5.868193 4.727839 4.754858 5.861031 2.347152 6.598601 6.241481 0.000000 2.992833 6.450640 7.257350 3.673840 4.382657 2.119897 5.664211 6.110706 6.843110 7.657330 3.260062 1.106237 2.168604 5.789100 7.149352 5.568971 6.886387 7.785511 4.528330 8.454863 8.169890 2.524358 0.000000 3.801846 6.263894 7.060113 2.324807 3.882895 2.067907 4.891784 5.413609 6.191916 7.465234 2.503616 1.106968 2.151595 4.697065 6.321741 4.785083 6.199658 7.008549 4.422091 8.076921 8.183352 2.987707 1.794176 0.000000 2.435470 7.535801 7.237193 3.609391 4.442067 2.756160 5.555470 6.633388 6.389290 8.227687 3.408491 2.198351 1.099321 5.310029 7.497456 6.360418 5.960479 7.302030 4.829888 8.857942 8.941651 3.145454 3.102009 2.549774 0.000000 2.433069 8.373368 8.556017 4.519402 5.622108 3.456553 6.822092 7.643249 7.840990 9.333398 4.411440 2.195915 1.100373 6.635602 8.575608 7.172034 7.556228 8.766785 5.936459 10.037820 9.967945 3.858814 2.512582 2.527712 1.817453 0.000000 C7H13ClN2OS2 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 0 227.6706999999999 AuxInfo=1/0/N:13,12,8,9,10,7,11,1,6,5,4,2,3/E:(3,4)(12,13)/CRV:7.3,11.1/rA:26ClSSO1NNCCCCC3CCHHHHHHHHHHHHH/rB:;;;;;s5;s2s7;s3s7;s2s3;s4s5s6;s6;s1s12;s7;s8;s8;s9;s9;s5;s10;s10;s6;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9687313 0.2137733 0.1991714 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 32187 LenC2= 5884 LenP2D= 18390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.28D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 171 171 171 171 171 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1714.39518244089 -1714.25375853160 0.141423909289 -1714.54802326620 -0.294264734597 -1714.52293186944 0.025091396761 -1714.61275034469 -0.089818475256 -1714.64770180308 -0.034951458386 -1714.64853723397 -0.000835430890 -1714.64864228632 -0.000105052348 -1714.64864857199 -0.000006285671 -1714.64864585612 0.000002715865 -1714.64864575523 0.000000100891 -1714.64864593379 -0.000000178557 -1714.64864613726 -0.000000203475 -1714.64864616896 -0.000000031702 -1714.64864616971 -0.000000000743 -1714.64864616980 -0.000000000091 -1714.64864616977 0.000000000025 -1714.64864617 17 1.708983216101e+03 -6.281077893663e+03 1.744349873334e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662826. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.10D-15 1.23D-09 XBig12= 1.89D+02 4.41D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.10D-15 1.23D-09 XBig12= 5.59D+01 1.68D+00. 78 vectors produced by pass 2 Test12= 9.10D-15 1.23D-09 XBig12= 4.67D-01 8.39D-02. 78 vectors produced by pass 3 Test12= 9.10D-15 1.23D-09 XBig12= 4.09D-04 1.86D-03. 52 vectors produced by pass 4 Test12= 9.10D-15 1.23D-09 XBig12= 2.64D-08 1.89D-05. 5 vectors produced by pass 5 Test12= 9.10D-15 1.23D-09 XBig12= 1.37D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 9.10D-15 1.23D-09 XBig12= 3.60D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.029 6.290 131.990 -2.273 -7.013 112.265 205.380 13.325 260.528 -6.617 -29.443 208.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1102.600S 2018-03-25T14:42:50.000+02:00 -100.69091 -88.09358 -88.08797 -18.72606 -14.02428 -14.02070 -10.02500 -9.96221 -9.96107 -9.95834 -9.94823 -9.94286 -9.93400 -9.16960 -7.69440 -7.68878 -6.99506 -6.98207 -6.98157 -5.71737 -5.71338 -5.71198 -5.70774 -5.70342 -5.69755 -0.95541 -0.85509 -0.84358 -0.77224 -0.76278 -0.70628 -0.70253 -0.67245 -0.59704 -0.58632 -0.57449 -0.54607 -0.52187 -0.51366 -0.45907 -0.44050 -0.42930 -0.41588 -0.40672 -0.40249 -0.39144 -0.38238 -0.37532 -0.35935 -0.35249 -0.34838 -0.34637 -0.33832 -0.32843 -0.28689 -0.28340 -0.26198 -0.25709 -0.22388 -0.21464 -0.21099 -0.20906 -0.19653 -0.03416 -0.02829 -0.00221 0.00477 0.01912 0.02846 0.05344 0.07780 0.09603 0.09798 0.10355 0.11263 0.11359 0.12391 0.13563 0.13938 0.14884 0.16159 0.16588 0.16969 0.17822 0.18342 0.19702 0.20551 0.21988 0.24289 0.25441 0.25988 0.26558 0.28028 0.28340 0.28866 0.29793 0.30436 0.31295 0.32190 0.34014 0.34664 0.36676 0.37493 0.37732 0.39072 0.40561 0.41570 0.43696 0.46677 0.48210 0.49693 0.50920 0.52817 0.54651 0.56730 0.57331 0.59478 0.60186 0.61516 0.62183 0.64097 0.66957 0.69276 0.70371 0.71418 0.74988 0.77731 0.78470 0.80576 0.82019 0.83667 0.84928 0.88949 0.90135 0.93267 0.94522 0.96187 0.97852 1.01886 1.04743 1.05378 1.07179 1.07997 1.08755 1.10486 1.11534 1.12986 1.14344 1.16735 1.22044 1.25449 1.30919 1.41240 1.47333 1.68556 5.13184 5.13530 5.14725 5.15449 5.19087 5.21978 5.89869 5.90870 5.92101 7.31663 7.46108 8.63625 22.36817 22.46637 22.47943 22.53061 22.59256 22.59944 22.62921 31.47159 31.50931 41.55645 191.54165 191.70728 217.50685 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 Cl S S O N N C C C C C C C H H H H H H H H H H H H H -0.085115 0.220386 0.199372 -0.327611 -0.371726 -0.393430 -0.041134 -0.685027 -0.710654 -0.858056 0.308181 -0.334720 -0.548469 0.278794 0.253858 0.303580 0.286021 0.257701 0.301752 0.297265 0.293558 0.302023 0.242414 0.266128 0.279816 0.265092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S S O N N C C C C C C C -0.085115 0.220386 0.199372 -0.327611 -0.069973 -0.091407 0.237660 -0.127589 -0.166931 -0.267233 0.308181 0.173822 -0.003561 0.00000 5.31062059e-01 1.74704134e-02 2.63523900e-01 1.51028991e+02 6.28963327e+00 1.31990387e+02 -2.27257433e+00 -7.01321800e+00 1.12265353e+02 -13.8377 -8.0582 -0.0018 0.0027 0.0031 5.8336 15.0389 28.9306 43.2843 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 -6.5748 25.9263 43.0708 65.2202 87.9031 102.8482 157.5930 180.6159 204.7071 237.2469 272.8897 294.2527 331.0331 349.9255 399.9203 436.1007 463.6603 496.0404 559.6994 571.4352 596.0530 620.3934 627.3008 667.6187 682.8717 709.7180 736.5616 807.1431 832.4481 848.4341 890.1809 944.0591 967.3305 987.0731 1040.3270 1047.8853 1085.8784 1134.8980 1146.0209 1175.4608 1186.7092 1204.9196 1213.0266 1239.6590 1243.3628 1247.7914 1281.8341 1298.0604 1313.1661 1341.3873 1370.7514 1397.2292 1422.5614 1436.9717 1440.0154 1441.8014 1455.3397 1507.3940 1616.2841 2995.2656 3000.9582 3016.0342 3027.0540 3038.6170 3053.3214 3064.2849 3104.8551 3108.9307 3135.2826 3152.1634 3500.9700 3551.1854 7.0939 5.6892 11.6332 8.9419 5.5881 3.5726 4.4280 4.9254 2.8307 5.3481 4.2482 2.8301 5.0975 2.0809 1.6786 2.6863 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