Gaussian 09 GINC-KIMIK2025 CBGUSER 000291534 EM64L-G09RevD.01 11-Apr-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 273.6512999999998 0 1 AuxInfo=1/0/N:18,13,14,9,10,12,16,11,8,7,15,17,1,6,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28ClSO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s2;s2;s6;s7;s7;s8;s8;s9;s10;s1s11;s12;s5s15s16;s13s14;s6;s9;s10;s11;s12;s16;s13;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27266.inp" -scrdir="/scratch/" chk=000291534.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 000291534 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 18 15 3 4 6 7 17 28 8 19 9 10 11 12 13 20 14 21 15 22 16 23 18 25 18 26 17 17 24 27 1.7118 1.4472 1.4431 1.7286 1.7239 1.3745 0.9891 1.4188 1.0281 1.3997 1.3989 1.4113 1.4128 1.3972 1.0962 1.3981 1.0959 1.3897 1.0995 1.3941 1.0887 1.3998 1.0893 1.399 1.0897 1.4084 1.4005 1.0873 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 17 2 2 8 2 2 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 18 10 10 18 1 1 11 12 12 17 5 5 15 13 13 14 2 2 2 2 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 6 7 6 7 7 28 8 19 19 9 10 10 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 18 25 25 18 26 26 11 17 17 17 24 24 15 16 16 14 27 27 121.3235 102.3642 109.989 108.6938 109.3786 103.4313 111.5226 125.8771 118.5785 115.3153 119.6094 120.289 120.0989 121.4304 118.5583 120.007 119.9972 120.1518 119.8483 119.9594 120.4109 119.6279 119.1888 121.3075 119.4499 120.4675 120.1914 119.3408 119.8524 120.035 120.1124 119.8877 119.9358 120.1764 120.328 119.0915 120.5795 119.2475 120.1742 120.578 115.6439 123.8803 120.4757 120.2017 119.8908 119.9073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 3 4 4 7 7 3 3 4 4 6 6 28 28 2 2 19 19 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 20 20 7 7 21 21 8 8 22 22 8 8 23 23 9 9 25 25 10 10 26 26 1 1 11 11 12 12 24 24 2 2 2 2 2 2 2 2 2 2 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 8 19 8 19 8 19 9 10 9 10 9 10 15 16 11 12 11 12 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 18 25 18 25 18 26 18 26 1 17 1 17 17 24 17 24 14 27 14 27 13 27 13 27 5 16 5 16 5 15 5 15 -170.7152 3.5099 -41.2191 133.006 74.945 -110.8299 -16.0289 163.3832 -151.62 27.7921 92.7021 -87.8858 178.4032 -1.4842 18.0842 -161.1595 -156.3063 24.45 179.9408 0.5465 0.5276 -178.8667 179.9998 -0.4768 -0.591 178.9324 -177.0984 5.5834 2.1345 -175.1837 177.893 -1.8906 -1.3618 178.8546 -0.1195 -179.9334 179.2766 -0.5373 0.2464 -179.8669 -179.2807 0.6059 179.0453 -1.3135 -3.586 176.0552 -0.2548 179.9186 179.5306 -0.2959 -0.2248 179.9386 179.5889 -0.2476 0.1613 179.9979 -179.725 0.1115 -0.546 179.3456 179.8084 -0.3 -179.0287 1.089 0.7971 -179.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 8196 LenP2D= 26156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.21D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00885 0.00956 0.01177 0.01822 0.01869 0.01995 0.02025 0.02034 0.02056 0.02072 0.02095 0.02098 0.02105 0.02107 0.02109 0.02110 0.02116 0.02123 0.02129 0.02181 0.02217 0.02348 0.07613 0.09737 0.10618 0.12019 0.12391 0.14518 0.15877 0.15975 0.15998 0.16000 0.16005 0.16008 0.16008 0.16115 0.16317 0.18979 0.21106 0.21952 0.22014 0.22304 0.22639 0.23700 0.24434 0.24839 0.24959 0.25037 0.25933 0.26472 0.30451 0.33771 0.34113 0.34147 0.34690 0.34851 0.34907 0.35068 0.35254 0.41109 0.41599 0.41734 0.41906 0.42560 0.43865 0.44238 0.44847 0.45745 0.45807 0.45814 0.45953 0.46586 0.49364 0.49685 0.52762 0.58207 0.95884 RFO step: Lambda=-1.00195357D-08. 1 2 0.00056172 0.00000012 0.00000007 0.00000003 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.42053 3.07231 3.06674 3.74365 3.58859 2.63607 1.87040 2.67830 1.96025 2.65557 2.65506 2.69614 2.69014 2.67239 2.06957 2.67329 2.06848 2.64570 2.06595 2.65853 2.07173 2.67541 2.06914 2.67410 2.06889 2.68483 2.67878 2.07358 2.06991 2.15653 1.80872 1.88657 1.83444 1.86914 1.89569 1.93841 2.02046 1.79019 1.99648 2.05505 2.06171 2.16639 2.06136 2.14035 2.08084 2.05057 2.10394 2.12805 2.04953 2.10496 2.12833 2.08981 2.08298 2.11035 2.10015 2.09353 2.08934 2.09680 2.08829 2.09806 2.09785 2.08625 2.09907 2.08652 2.07860 2.11786 2.10420 2.09242 2.08639 2.05930 2.15150 2.07238 2.10517 2.08870 2.08924 2.88037 0.69403 -1.11829 2.97855 0.87737 -1.30898 -0.35455 2.77817 -2.71330 0.41942 1.59706 -1.55340 3.12126 -0.01966 1.23031 -1.94995 -2.97666 0.12626 3.13768 0.03338 0.00555 -3.09876 3.14110 -0.02915 -0.00998 3.10296 3.10467 -0.02635 0.00040 -3.13062 -3.06410 0.05753 0.03841 -3.12315 0.00506 -3.12744 3.10881 -0.02368 0.00383 3.13761 -3.10870 0.02508 3.13457 -0.02879 -0.01777 3.10206 -0.04939 3.11245 3.11213 -0.00922 -0.01088 -3.13978 3.12156 -0.00733 0.00628 3.13518 -3.12743 0.00146 -0.00277 3.13819 -3.12269 0.01826 -3.12122 0.02105 0.00020 -3.14072 -0.00004 -0.00002 -0.00002 0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00003 -0.00002 -0.00020 0.00023 -0.00004 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00006 0.00005 0.00006 0.00000 0.00006 -0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00006 -0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 -0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00035 -0.00047 -0.00030 -0.00042 -0.00035 -0.00047 -0.00034 -0.00036 -0.00034 -0.00036 -0.00033 -0.00036 -0.00002 -0.00001 0.00005 0.00013 0.00015 0.00023 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00006 0.00001 0.00003 0.00011 0.00011 0.00003 0.00003 -0.00010 -0.00013 -0.00001 -0.00005 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00005 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 0.00005 0.00006 0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00022 0.00008 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00006 -0.00010 -0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00014 -0.00008 0.00012 -0.00006 0.00014 -0.00007 -0.00005 -0.00004 -0.00002 -0.00006 -0.00004 -0.00002 -0.00002 0.00009 0.00001 -0.00015 -0.00023 -0.00005 0.00006 -0.00007 0.00004 -0.00005 0.00001 -0.00003 0.00003 -0.00006 -0.00005 0.00001 0.00002 0.00004 0.00009 -0.00004 0.00001 0.00012 0.00005 0.00001 -0.00006 0.00008 0.00000 0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00004 -0.00007 -0.00005 0.00000 0.00002 -0.00004 -0.00005 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00020 -0.00001 -0.00005 0.00002 0.00031 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00003 0.00003 -0.00001 -0.00009 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00007 -0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00004 -0.00009 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00041 -0.00032 -0.00039 -0.00031 -0.00041 -0.00033 -0.00041 -0.00041 -0.00038 -0.00039 -0.00039 -0.00040 -0.00005 -0.00003 0.00014 0.00014 0.00000 0.00000 -0.00006 0.00006 -0.00006 0.00007 -0.00002 0.00007 -0.00002 0.00006 0.00005 0.00005 0.00004 0.00004 -0.00006 -0.00005 -0.00005 -0.00004 0.00009 0.00004 -0.00004 -0.00009 0.00006 0.00000 -0.00002 -0.00008 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00005 0.00003 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 0.00003 0.00004 0.00002 0.00003 3.42033 3.07231 3.06670 3.74367 3.58890 2.63606 1.87040 2.67827 1.96025 2.65555 2.65503 2.69614 2.69015 2.67240 2.06957 2.67330 2.06849 2.64572 2.06596 2.65851 2.07174 2.67541 2.06915 2.67411 2.06890 2.68486 2.67878 2.07359 2.06991 2.15652 1.80874 1.88657 1.83447 1.86912 1.89566 1.93844 2.02046 1.79010 1.99647 2.05504 2.06168 2.16643 2.06134 2.14038 2.08082 2.05055 2.10398 2.12803 2.04951 2.10497 2.12834 2.08988 2.08294 2.11032 2.10013 2.09354 2.08935 2.09680 2.08829 2.09806 2.09785 2.08624 2.09907 2.08657 2.07864 2.11777 2.10422 2.09244 2.08635 2.05928 2.15149 2.07242 2.10517 2.08870 2.08924 2.87997 0.69370 -1.11868 2.97825 0.87696 -1.30931 -0.35495 2.77776 -2.71368 0.41903 1.59667 -1.55380 3.12122 -0.01969 1.23045 -1.94981 -2.97666 0.12627 3.13762 0.03344 0.00549 -3.09869 3.14108 -0.02908 -0.01000 3.10302 3.10472 -0.02630 0.00044 -3.13058 -3.06415 0.05748 0.03836 -3.12319 0.00515 -3.12740 3.10878 -0.02377 0.00389 3.13761 -3.10872 0.02499 3.13455 -0.02878 -0.01779 3.10207 -0.04937 3.11248 3.11213 -0.00920 -0.01093 -3.13981 3.12157 -0.00731 0.00625 3.13513 -3.12740 0.00148 -0.00278 3.13816 -3.12273 0.01821 -3.12119 0.02109 0.00022 -3.14069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000006 0.002198 0.000562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.306690e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 18 15 3 4 6 7 17 28 8 19 9 10 11 12 13 20 14 21 15 22 16 23 18 25 18 26 17 17 24 27 1.8101 1.6258 1.6229 1.9811 1.899 1.3949 0.9898 1.4173 1.0373 1.4053 1.405 1.4267 1.4236 1.4142 1.0952 1.4146 1.0946 1.4 1.0933 1.4068 1.0963 1.4158 1.0949 1.4151 1.0948 1.4208 1.4176 1.0973 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 17 2 2 8 2 2 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 18 10 10 18 1 1 11 12 12 17 5 5 15 13 13 14 2 2 2 2 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 4 6 7 6 7 7 28 8 19 19 9 10 10 11 12 12 13 20 20 14 21 21 15 22 22 16 23 23 18 25 25 18 26 26 11 17 17 17 24 24 15 16 16 14 27 27 123.5602 103.632 108.0923 105.1058 107.094 108.6153 111.0628 115.764 102.5703 114.3898 117.7455 118.1273 124.125 118.1071 122.633 119.2234 117.4889 120.5469 121.9283 117.4292 120.6052 121.9444 119.737 119.3462 120.914 120.3294 119.9505 119.7102 120.1377 119.6503 120.21 120.1977 119.5332 120.2676 119.5489 119.095 121.3446 120.5618 119.8871 119.5411 117.9894 123.2721 118.7385 120.6175 119.6738 119.7047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 4 4 7 7 3 3 4 4 6 6 28 28 2 2 19 19 2 2 10 10 2 2 9 9 6 6 12 12 6 6 11 11 7 7 20 20 7 7 21 21 8 8 22 22 8 8 23 23 9 9 25 25 10 10 26 26 1 1 11 11 12 12 24 2 2 2 2 2 2 2 2 2 2 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 7 7 7 7 7 7 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 8 19 8 19 8 19 9 10 9 10 9 10 15 16 11 12 11 12 13 20 13 20 14 21 14 21 15 22 15 22 16 23 16 23 18 25 18 25 18 26 18 26 1 17 1 17 17 24 17 24 14 27 14 27 13 27 13 27 5 16 5 16 5 15 5 165.0332 39.7648 -64.0731 170.6585 50.2694 -74.999 -20.314 159.1775 -155.4607 24.0308 91.505 -89.0035 178.8352 -1.1265 70.4916 -111.724 -170.5499 7.2344 179.776 1.9124 0.3177 -177.5459 179.9717 -1.6701 -0.572 177.7863 177.8848 -1.5096 0.0228 -179.3715 -175.5597 3.2961 2.2008 -178.9433 0.2898 -179.189 178.1219 -1.3569 0.2195 179.7716 -178.1153 1.4368 179.5975 -1.6496 -1.0179 177.735 -2.8296 178.3304 178.3118 -0.5282 -0.6235 -179.896 178.8524 -0.4201 0.3601 179.6324 -179.1888 0.0835 -0.1586 179.8049 -178.9171 1.0464 -178.8325 1.2061 0.0115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.6512999999998 AuxInfo=1/0/N:18,13,14,9,10,12,16,11,8,7,15,17,1,6,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28ClSO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s2;s2;s6;s7;s7;s8;s8;s9;s10;s1s11;s12;s5s15s16;s13s14;s6;s9;s10;s11;s12;s16;s13;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.629853 0.000000 7.004748 1.447234 0.000000 4.918062 1.443059 2.519592 0.000000 2.847147 6.738247 7.957463 6.560718 0.000000 5.162257 1.728638 2.480735 2.582566 5.584219 0.000000 5.868851 1.723920 2.602329 2.589443 6.920516 2.710072 0.000000 3.999924 2.806369 3.842472 3.156307 4.166244 1.418769 3.449134 0.000000 7.165723 2.704715 2.935732 3.824404 7.949246 3.526522 1.399699 4.433221 0.000000 5.122370 2.713194 3.874045 2.976749 6.414367 3.485793 1.398893 3.715791 2.424859 0.000000 2.695205 3.200018 4.492971 2.930584 3.643808 2.468408 3.737678 1.411325 4.976482 3.552013 0.000000 4.507512 4.055401 4.894852 4.559722 3.696974 2.434175 4.513456 1.412763 5.259789 4.764308 2.445819 0.000000 7.745638 4.005052 4.324379 4.970920 8.463068 4.721125 2.422161 5.409069 1.397212 2.799804 5.844441 6.098567 0.000000 5.904976 4.011198 5.009876 4.352877 7.039463 4.690708 2.421757 4.837911 2.799046 1.398083 4.690444 5.675928 2.426271 0.000000 1.711795 4.573991 5.874249 4.231711 2.355482 3.724806 4.910955 2.415846 6.111427 4.464871 1.389743 2.796006 6.806729 5.376135 0.000000 4.001634 5.219668 6.197149 5.494134 2.448792 3.717249 5.539954 2.436578 6.361443 5.494404 2.825698 1.394146 7.044850 6.271778 2.438343 0.000000 2.694098 5.423752 6.604829 5.355807 1.374480 4.212485 5.697267 2.794735 6.722350 5.355711 2.430315 2.410971 7.351668 6.125610 1.408389 1.400456 0.000000 7.191480 4.517681 5.188983 5.181937 8.047070 5.200496 2.793783 5.576831 2.420489 2.420943 5.722090 6.279227 1.399810 1.398966 6.486124 7.001322 7.083008 0.000000 6.009148 2.396985 2.582310 3.400806 6.101503 1.028116 3.401818 2.077829 3.904996 4.356800 3.330814 2.593036 5.126305 5.478406 4.477724 3.974392 4.735460 5.799352 0.000000 7.883042 2.855729 2.535648 4.146549 8.540981 3.607392 2.168421 4.746719 1.096160 3.418948 5.493762 5.501731 2.162939 3.895142 6.709324 6.732146 7.251793 3.413725 3.715196 0.000000 4.165951 2.874977 4.226889 2.634326 5.798259 3.540058 2.170266 3.481880 3.420612 1.095929 2.920067 4.628996 3.895664 2.161163 3.736229 5.195758 4.811450 3.412196 4.527217 4.327506 0.000000 2.843670 2.848435 4.193920 2.136714 4.509463 2.737961 3.490232 2.193990 4.849817 3.245695 1.099548 3.449880 5.760838 4.493886 2.154762 3.923627 3.421860 5.612164 3.694539 5.396915 2.445513 0.000000 5.596135 4.350705 4.906691 5.112441 4.589264 2.656312 4.810588 2.174389 5.303320 5.292056 3.433149 1.088654 6.153703 6.143364 3.884659 2.148536 3.396246 6.529656 2.400033 5.362492 5.344676 4.353590 0.000000 4.860244 6.169905 7.049229 6.538841 2.727540 4.588807 6.437914 3.422718 7.131409 6.424988 3.912926 2.156300 7.743679 7.097203 3.426259 1.087281 2.166259 7.724726 4.676132 7.448994 6.197872 5.010537 2.474112 0.000000 8.797025 4.863893 4.937071 5.925306 9.368669 5.522000 3.409713 6.287792 2.159217 3.889053 6.840901 6.863950 1.089258 3.413329 7.801879 7.841187 8.258214 2.162379 5.777819 2.488009 4.984890 6.800630 6.781810 8.457897 0.000000 5.718083 4.872391 5.978937 4.985968 6.964454 5.474500 3.409069 5.395645 3.888763 2.159325 5.016681 6.184043 3.414331 1.089719 5.464594 6.569077 6.228424 2.162683 6.325049 4.984846 2.483708 4.810156 6.763268 7.378703 4.314131 0.000000 7.918014 5.608889 6.248044 6.242083 8.692570 6.242801 3.884992 6.544566 3.408996 3.409574 6.656267 7.148142 2.161632 2.161049 7.301355 7.771564 7.829994 1.091211 6.817603 4.313707 4.311663 6.578466 7.380564 8.426485 2.490098 2.490808 0.000000 3.835775 7.361685 8.504841 7.317785 0.989105 6.061734 7.529381 4.665198 8.456998 7.101871 4.388186 3.909921 8.941965 7.671335 3.209692 2.529844 1.965971 8.577228 6.450518 8.995965 6.581328 5.336490 4.632717 2.386956 9.784960 7.627580 9.185666 0.000000 0.5566068 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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3.994988 1.423561 4.605802 4.192458 2.458717 0.000000 8.251381 4.155847 4.508721 5.213003 7.909302 5.133597 2.410231 5.359125 1.414169 2.847692 6.207394 5.302511 0.000000 6.544631 4.159410 5.243013 4.501814 6.480109 5.115828 2.409646 4.858148 2.846531 1.414646 5.170740 4.946849 2.459173 0.000000 1.810065 4.731974 6.210123 4.433515 2.413427 3.722396 5.061796 2.444853 6.202641 4.643602 1.400045 2.816321 6.883804 5.531797 0.000000 4.107747 5.110275 6.338010 5.559460 2.474874 3.766820 4.980248 2.455264 5.656145 4.824019 2.831089 1.406831 6.128423 5.372765 2.442270 0.000000 2.792104 5.452112 6.861629 5.481861 1.394947 4.262808 5.451942 2.847120 6.381750 5.029262 2.459283 2.452886 6.873749 5.649056 1.420751 1.417551 0.000000 7.777987 4.672725 5.400360 5.380457 7.404598 5.628717 2.773730 5.547024 2.452494 2.453048 6.144477 5.446010 1.415767 1.415075 6.587114 5.992788 6.540094 0.000000 6.114074 2.427983 2.787515 3.677751 6.186363 1.037321 3.351649 2.073397 3.741682 4.319353 3.340861 2.629070 4.952651 5.396001 4.508581 4.021350 4.802050 5.655852 0.000000 8.238370 2.940253 2.635729 4.389063 8.225357 3.924805 2.176819 4.689325 1.095169 3.463701 5.736251 4.937575 2.199410 3.940936 6.764114 6.137150 6.964566 3.456954 3.532510 0.000000 4.821655 2.950175 4.428506 2.653903 5.599076 3.887235 2.176717 3.602031 3.463681 1.094594 3.475411 4.240541 3.941578 2.199530 4.013660 4.727871 4.630017 3.456783 4.541526 4.349368 0.000000 2.924596 3.291804 4.666326 2.656579 4.586390 2.647137 4.314661 2.181660 5.575629 4.248349 1.093254 3.447003 6.586644 5.518251 2.174403 3.924043 3.452621 6.557752 3.666140 5.952199 3.547039 0.000000 5.722494 4.129317 4.924807 5.164014 4.639835 2.746698 4.049362 2.187868 4.322012 4.493883 3.454444 1.096315 4.975462 5.119621 3.912528 2.170225 3.442988 5.331445 2.450338 4.501960 4.784688 4.355605 0.000000 4.970828 5.996072 7.132548 6.568608 2.732066 4.659008 5.670131 3.448744 6.154421 5.510984 3.928350 2.172936 6.449750 5.839657 3.438054 1.097292 2.178838 6.294789 4.737032 6.626026 5.541863 5.021229 2.496966 0.000000 9.284427 5.015000 5.098368 6.183540 8.775160 5.921836 3.408093 6.223514 2.175043 3.942540 7.176880 6.052081 1.094944 3.450328 7.858066 6.893811 7.755725 2.182502 5.587361 2.535225 5.036292 7.584443 5.565652 7.100147 0.000000 6.437899 5.019369 6.218337 5.099085 6.366262 5.891914 3.406786 5.443406 3.941314 2.174098 5.530534 5.488622 3.450740 1.094812 5.655451 5.663934 5.739539 2.182386 6.269597 5.035624 2.533676 5.881855 5.788202 6.088728 4.354081 0.000000 8.530988 5.768066 6.456680 6.436967 7.954781 6.672724 3.869075 6.508944 3.442074 3.442716 7.081481 6.272057 2.177069 2.176782 7.394105 6.676695 7.225040 1.095351 6.666423 4.363013 4.362913 7.542343 6.119241 6.845445 2.508991 2.509690 0.000000 3.965827 7.316126 8.700467 7.395853 0.989775 6.121059 7.045836 4.716085 7.820083 6.485154 4.434106 3.938481 8.049322 6.768203 3.253942 2.541928 1.979380 7.553185 6.515158 8.460730 6.171205 5.393579 4.658041 2.375116 8.833314 6.659420 8.016471 0.000000 0.5064498 0.2151929 0.1895750 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= 209 209 209 209 209 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 46766 LenC2= 8186 LenP2D= 25985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.12D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 209 209 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1599.87481805330 -1599.83217915252 0.042638900781 -1600.26605175506 -0.433872602542 -1600.29753217826 -0.031480423196 -1600.44830317149 -0.150770993234 -1600.45878897364 -0.010485802145 -1600.46041309883 -0.001624125199 -1600.46088712512 -0.000474026284 -1600.46093473245 -0.000047607330 -1600.46093562070 -0.000000888251 -1600.46099403087 -0.000058410171 -1600.46099434509 -0.000000314218 -1600.46099419815 0.000000146934 -1600.46099452252 -0.000000324369 -1600.46099453396 -0.000000011442 -1600.46099453489 -0.000000000928 -1600.46099453504 -0.000000000150 -1600.46099453506 -0.000000000020 -1600.46099453502 0.000000000041 -1600.46099454 19 1.596556862872e+03 -6.896291176441e+03 2.136873736881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.71158953e-01 2.15999613e+00 -1.60662756e+00 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 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.017243181 0.001918531 0.044252476 0.037110593 0.093652591 -0.060613527 -0.123894022 -0.099155101 -0.090527107 0.077595900 -0.065460123 0.157201787 0.021919293 0.011713204 -0.000645621 0.035953772 0.004554358 -0.030195239 -0.023750430 0.056238779 0.012650536 -0.008242919 -0.001159852 -0.000750937 -0.007433175 -0.010245458 -0.013753991 0.014960365 -0.005051816 0.009915926 -0.006137419 -0.004937747 0.006349787 -0.007016644 -0.002575053 -0.003473800 -0.005473388 0.002109318 -0.003483283 0.002992530 0.004717996 0.004924215 -0.011693403 -0.000030412 -0.034047149 0.001190633 -0.001769826 0.000954128 -0.002180392 -0.001250213 0.002471227 -0.004015559 0.011049667 0.002023127 -0.009118787 -0.000882360 0.007463505 0.000891291 -0.001206548 0.000784309 -0.001352471 -0.000723544 -0.000148517 0.002266307 0.001303219 -0.004634098 -0.003314868 0.000148941 -0.004001810 0.003577737 0.002541096 -0.004538270 -0.002898342 0.000503636 -0.002036099 0.001712229 0.001298622 0.002300953 -0.001194886 0.002604055 0.000628260 0.000302870 0.000094041 0.000929211 0.157201787 0.033447600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1600.53801086808 -1600.53802823875 -0.000017370670 -1600.53802705453 0.000001184223 -1600.53802838777 -0.000001333241 -1600.53802842982 -0.000000042046 -1600.53802844710 -0.000000017286 -1600.53802845142 -0.000000004320 -1600.53802845178 -0.000000000354 -1600.53802845181 -0.000000000030 -1600.53802845182 -0.000000000015 -1600.53802845 10 1.594644813782e+03 -6.793801293333e+03 2.087168900637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 939524096 MDV= 664728165 LenX= 664728165 LenY= 664681068 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.02896 -0.07320 0.30512 0.04212 -0.02868 -0.00167 -0.00497 0.05385 0.04520 -0.04541 0.22374 0.06834 0.00278 -0.15908 -0.43869 0.04790 -0.22228 0.20878 -0.31677 0.13735 0.44568 -0.02395 0.51140 0.33800 -0.29937 0.25041 -0.64575 1.19255 0.62491 -0.19028 -0.53360 0.49249 0.19910 -0.41749 -0.05714 -0.38292 0.15968 0.12248 -0.60585 -0.12920 0.24338 0.19526 -0.30484 0.08675 -0.06700 0.49534 0.65360 0.12599 0.19243 -0.12915 -0.17004 -0.03545 0.04654 0.02799 -0.02354 0.01569 0.35588 -0.00901 0.00863 -0.00868 -0.00021 0.03552 -0.03997 -0.01523 -0.09583 -0.00989 0.00015 -0.01921 0.01675 0.00328 0.04578 0.00198 0.06062 -0.00394 -0.04013 -0.00310 -0.01810 -0.01223 -0.00243 -0.00014 -0.00537 -0.00269 -0.01910 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 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 0.74384 1.22401 0.97476 1.01006 1.09299 0.92210 1.79626 1.80279 1.78823 0.22783 0.22732 0.22854 0.84065 0.92396 0.73772 0.83193 0.95099 0.68299 0.74108 1.22730 0.97870 1.00440 1.14511 0.60554 1.79643 1.79706 1.79659 0.20931 0.20924 0.20894 0.69088 0.69996 0.69582 0.41391 0.46013 0.37268 1.13288 0.85888 0.98160 1.01598 0.98948 1.14740 1.11994 0.37408 0.44963 0.45795 1.13287 0.85889 0.98138 1.01758 1.14468 1.22987 0.88498 0.45669 0.49246 0.31390 1.13232 0.85941 0.95192 0.89522 1.13941 1.12112 1.19209 0.37925 0.33244 0.39436 1.15978 0.83037 0.86259 0.91071 0.87902 1.12587 0.91046 0.20602 0.44095 0.19235 1.17448 0.81388 0.75058 0.58811 0.87678 0.78744 0.89579 0.11213 -0.01870 0.09387 1.17436 0.81413 0.76085 0.35206 0.82293 0.85395 0.90460 0.04041 -0.07801 -0.00386 1.17439 0.81407 0.75523 0.55006 0.83479 0.92440 0.85314 0.12304 0.05304 0.18816 1.17440 0.81405 0.75794 0.54322 0.85297 0.90388 0.85229 0.19628 -0.03324 0.15952 1.17438 0.81400 0.75535 0.53924 0.84071 0.88252 0.89253 0.07109 0.18335 0.16259 1.17439 0.81408 0.75236 0.53822 0.88037 0.83832 0.89346 0.15240 0.13268 0.18070 1.17443 0.81416 0.75839 0.52239 0.85247 0.89628 0.85116 0.19427 -0.01309 0.15150 1.17443 0.81415 0.75865 0.52506 0.83720 0.90722 0.85559 0.12157 0.04759 0.16577 1.17442 0.81397 0.73900 0.70490 0.86525 0.89800 0.79419 0.11795 0.12574 0.02972 1.17433 0.81417 0.74679 0.52383 0.87747 0.88154 0.87594 0.10863 0.21455 0.10487 1.17442 0.81401 0.77403 0.28809 0.79309 0.83272 0.91054 0.07309 0.01249 -0.05360 1.17444 0.81417 0.75984 0.52809 0.82913 0.93483 0.83154 0.11107 0.14629 0.08781 0.49402 0.22342 0.50691 0.20504 0.50620 0.20438 0.50265 0.18176 0.51306 0.25544 0.51179 0.26117 0.51377 0.24250 0.51352 0.24129 0.51421 0.24605 0.48250 0.15284 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 Cl S O O O N C C C C C C C C C C C C H H H H H H H H H H -0.006981 0.946925 -0.527812 -0.513284 -0.397537 -0.518120 -0.074362 0.358590 -0.270331 -0.221309 -0.315757 -0.356955 -0.201957 -0.207245 -0.263136 -0.322117 0.381114 -0.217209 0.282556 0.288049 0.289420 0.315591 0.231503 0.227042 0.243729 0.245192 0.239740 0.364661 0.00000 9.65461992e-03 3.19648426e+00 -1.82535729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0245 8.1247 -4.6396 9.3561 -121.4200 -122.1500 -113.6071 -7.5246 -5.6305 -0.3823 -2.3609 -3.0910 5.4519 -7.5246 -5.6305 -0.3823 -69.6010 136.0893 -57.1120 12.7297 98.9612 -69.3478 -12.0684 34.5206 -14.6949 -21.2411 -5044.9613 -1774.6463 -962.2273 68.6872 -224.1197 -29.1573 19.0126 -105.5454 38.9377 -1038.0504 -967.5636 -455.7067 -122.4799 -89.4476 42.6656 0 -1600.5380285 5.053E-9 1.265E-5 -1.7553045,-2.298069,4.0533734,-5.5943519,-4.1861019,-0.2842308 C01 [X(C12H10Cl1N1O3S1)] 0.0096546 3.1964843 -1.8253573 @ -0.000023411 0.000004628 -0.000028341 0.000002460 -0.000051994 0.000003592 0.000011142 0.000009808 0.000008144 -0.000007890 0.000004281 -0.000018235 0.000005043 0.000005513 0.000003296 0.000015476 0.000007589 0.000002174 -0.000015256 0.000038498 0.000003511 -0.000010421 -0.000014405 0.000002523 0.000008005 -0.000000209 -0.000009846 -0.000004266 -0.000003238 0.000003797 -0.000003266 0.000010153 -0.000015962 0.000003391 0.000005910 -0.000005426 -0.000003129 -0.000000779 0.000002908 0.000001872 0.000000689 -0.000004267 0.000038469 -0.000012971 0.000057715 -0.000000943 -0.000005056 0.000005551 -0.000015492 -0.000000314 -0.000012453 -0.000000828 0.000003323 -0.000001912 -0.000001994 -0.000000566 0.000001857 -0.000001471 0.000000558 -0.000001093 0.000000288 -0.000000722 -0.000000527 -0.000002587 -0.000002287 0.000000416 0.000001307 0.000000832 -0.000000183 0.000004086 0.000002774 0.000001943 0.000000077 -0.000000186 -0.000003502 -0.000001249 -0.000000952 0.000001513 -0.000000329 0.000000132 -0.000000994 0.000000913 -0.000001009 0.000003803 273.6512999999998 AuxInfo=1/0/N:18,13,14,9,10,12,16,11,8,7,15,17,1,6,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28ClSO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s2;s2;s6;s7;s7;s8;s8;s9;s10;s1s11;s12;s5s15s16;s13s14;s6;s9;s10;s11;s12;s16;s13;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000291534 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.6512999999998 0 1 AuxInfo=1/0/N:18,13,14,9,10,12,16,11,8,7,15,17,1,6,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28ClSO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s2;s2;s6;s7;s7;s8;s8;s9;s10;s1s11;s12;s5s15s16;s13s14;s6;s9;s10;s11;s12;s16;s13;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28265.inp" -scrdir="/scratch/" chk=000291534-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 000291534 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 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000131 0.000042 0.053740 0.017186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.469227e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.4495581043 216 496 216 73 73 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 28 28 28 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 0 273.6512999999998 AuxInfo=1/0/N:18,13,14,9,10,12,16,11,8,7,15,17,1,6,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28ClSO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s2;s2;s6;s7;s7;s8;s8;s9;s10;s1s11;s12;s5s15s16;s13s14;s6;s9;s10;s11;s12;s16;s13;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.937376 0.000000 7.457474 1.625799 0.000000 5.177436 1.622850 2.862512 0.000000 2.976210 6.782278 8.230047 6.690517 0.000000 5.215395 1.981054 2.843585 2.869471 5.655558 0.000000 6.339987 1.899003 2.857797 2.837531 6.653750 3.151596 0.000000 4.113153 2.893813 4.111481 3.384637 4.240902 1.417295 3.491779 0.000000 7.610571 2.840017 3.111613 4.079835 7.571380 3.916901 1.405266 4.398153 0.000000 5.697258 2.845325 4.111583 3.108433 6.051694 3.896028 1.404995 3.769171 2.482751 0.000000 2.781366 3.460211 4.879630 3.249464 3.708493 2.439186 4.142154 1.426738 5.306378 4.034462 0.000000 4.626344 3.934732 5.018671 4.651840 3.748617 2.492241 3.994988 1.423561 4.605802 4.192458 2.458717 0.000000 8.251381 4.155848 4.508721 5.213003 7.909303 5.133597 2.410231 5.359125 1.414169 2.847692 6.207394 5.302511 0.000000 6.544631 4.159410 5.243013 4.501815 6.480110 5.115828 2.409646 4.858149 2.846532 1.414646 5.170741 4.946849 2.459173 0.000000 1.810065 4.731974 6.210123 4.433514 2.413427 3.722396 5.061795 2.444853 6.202641 4.643602 1.400045 2.816320 6.883804 5.531797 0.000000 4.107747 5.110275 6.338011 5.559460 2.474874 3.766820 4.980248 2.455265 5.656145 4.824020 2.831090 1.406831 6.128424 5.372765 2.442270 0.000000 2.792103 5.452111 6.861629 5.481860 1.394947 4.262808 5.451941 2.847121 6.381750 5.029262 2.459283 2.452886 6.873749 5.649056 1.420751 1.417551 0.000000 7.777987 4.672725 5.400360 5.380456 7.404598 5.628716 2.773730 5.547023 2.452494 2.453048 6.144476 5.446010 1.415767 1.415075 6.587113 5.992788 6.540094 0.000000 6.114074 2.427982 2.787515 3.677751 6.186363 1.037322 3.351649 2.073397 3.741681 4.319353 3.340861 2.629070 4.952651 5.396001 4.508581 4.021350 4.802050 5.655852 0.000000 8.238370 2.940254 2.635729 4.389062 8.225357 3.924805 2.176820 4.689325 1.095169 3.463702 5.736251 4.937575 2.199411 3.940937 6.764113 6.137151 6.964566 3.456954 3.532509 0.000000 4.821655 2.950175 4.428505 2.653903 5.599077 3.887234 2.176716 3.602031 3.463681 1.094593 3.475411 4.240540 3.941578 2.199530 4.013660 4.727871 4.630017 3.456783 4.541525 4.349368 0.000000 2.924596 3.291803 4.666326 2.656579 4.586391 2.647137 4.314660 2.181661 5.575630 4.248350 1.093254 3.447003 6.586644 5.518252 2.174403 3.924044 3.452621 6.557752 3.666140 5.952199 3.547038 0.000000 5.722493 4.129317 4.924808 5.164014 4.639835 2.746697 4.049362 2.187868 4.322012 4.493883 3.454444 1.096315 4.975462 5.119622 3.912528 2.170225 3.442988 5.331445 2.450338 4.501960 4.784687 4.355605 0.000000 4.970827 5.996072 7.132549 6.568608 2.732066 4.659008 5.670131 3.448745 6.154422 5.510985 3.928350 2.172937 6.449750 5.839657 3.438054 1.097291 2.178839 6.294789 4.737033 6.626026 5.541863 5.021229 2.496967 0.000000 9.284426 5.015000 5.098368 6.183539 8.775160 5.921835 3.408093 6.223514 2.175043 3.942539 7.176880 6.052081 1.094944 3.450328 7.858066 6.893811 7.755725 2.182502 5.587361 2.535225 5.036291 7.584443 5.565652 7.100148 0.000000 6.437899 5.019369 6.218337 5.099085 6.366263 5.891914 3.406785 5.443406 3.941314 2.174098 5.530535 5.488622 3.450740 1.094812 5.655452 5.663934 5.739539 2.182385 6.269597 5.035625 2.533676 5.881855 5.788202 6.088729 4.354081 0.000000 8.530988 5.768066 6.456680 6.436967 7.954782 6.672723 3.869075 6.508943 3.442074 3.442715 7.081481 6.272057 2.177068 2.176781 7.394105 6.676696 7.225040 1.095350 6.666422 4.363013 4.362913 7.542343 6.119240 6.845445 2.508990 2.509690 0.000000 3.965826 7.316125 8.700468 7.395852 0.989775 6.121058 7.045835 4.716085 7.820083 6.485154 4.434106 3.938481 8.049321 6.768203 3.253942 2.541927 1.979379 7.553184 6.515158 8.460729 6.171205 5.393579 4.658041 2.375116 8.833314 6.659420 8.016471 0.000000 C12H10ClNO3S 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 0 273.6512999999998 AuxInfo=1/0/N:18,13,14,9,10,12,16,11,8,7,15,17,1,6,5,3,4,2/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1,17.1/rA:28ClSO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;;s2;s2;s6;s7;s7;s8;s8;s9;s10;s1s11;s12;s5s15s16;s13s14;s6;s9;s10;s11;s12;s16;s13;s14;s18;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5064498 0.2151930 0.1895750 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= 9316 NPrTT= 46766 LenC2= 8186 LenP2D= 25985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.12D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1599.90637520073 -1599.48261084422 0.423764356506 -1600.02632176695 -0.543710922721 -1600.06358849379 -0.037266726841 -1600.34731024771 -0.283721753918 -1600.43887436332 -0.091564115612 -1600.52289908412 -0.084024720808 -1600.53514327835 -0.012244194223 -1600.53757196378 -0.002428685437 -1600.53790592845 -0.000333964663 -1600.53793316173 -0.000027233278 -1600.53794066992 -0.000007508190 -1600.53802705775 -0.000086387835 -1600.53802630132 0.000000756429 -1600.53802719768 -0.000000896360 -1600.53802732088 -0.000000123193 -1600.53802745548 -0.000000134606 -1600.53802745980 -0.000000004322 -1600.53802745996 -0.000000000157 -1600.53802746013 -0.000000000170 -1600.53802746010 0.000000000027 -1600.53802746 21 1.594644814749e+03 -6.793801350393e+03 2.087168950080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 939524096 MDV= 664727813 LenX= 664727813 LenY= 664680716 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= 23436 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752333. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 9.74D+02 2.49D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 2.76D+02 4.36D+00. 84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 1.50D+00 1.21D-01. 84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 1.48D-03 4.23D-03. 74 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 5.19D-07 7.93D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 4.43D-11 5.65D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 1.16D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.584 -17.817 179.998 20.851 7.461 151.324 547.351 -105.641 396.467 88.585 29.547 360.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1920.600S 2018-04-11T02:30:18.000+02:00 -100.70846 -88.29775 -18.82086 -18.77480 -18.77466 -14.04344 -10.00135 -9.98024 -9.97129 -9.96860 -9.94732 -9.94587 -9.94259 -9.94160 -9.94130 -9.94078 -9.93907 -9.93201 -9.18729 -7.88937 -7.01350 -6.99932 -6.99850 -5.90953 -5.90706 -5.90656 -1.00181 -0.97881 -0.89027 -0.85927 -0.81660 -0.81261 -0.76778 -0.72508 -0.71306 -0.69676 -0.68127 -0.63868 -0.59474 -0.58341 -0.57086 -0.55786 -0.52202 -0.50519 -0.48203 -0.47122 -0.44697 -0.44128 -0.43688 -0.42248 -0.42076 -0.41157 -0.40665 -0.39972 -0.39236 -0.38734 -0.36369 -0.35749 -0.35154 -0.33966 -0.33248 -0.32654 -0.30705 -0.27451 -0.27021 -0.26551 -0.26277 -0.26173 -0.25118 -0.24876 -0.24640 -0.23549 -0.20248 -0.12080 -0.08764 -0.07321 -0.06480 -0.04491 -0.02743 -0.02339 -0.00734 0.01203 0.01459 0.05200 0.06740 0.08047 0.09005 0.09411 0.10743 0.11824 0.12536 0.13109 0.13614 0.14208 0.15686 0.17423 0.18820 0.19065 0.19625 0.22010 0.22934 0.23739 0.24371 0.25064 0.26283 0.28399 0.29640 0.29967 0.30768 0.30901 0.31726 0.32508 0.33290 0.33535 0.34116 0.34516 0.35488 0.35985 0.36218 0.37041 0.37225 0.37645 0.38074 0.38616 0.39852 0.40723 0.41062 0.41587 0.42714 0.43891 0.44570 0.44778 0.46540 0.47783 0.48081 0.50329 0.52445 0.53620 0.56401 0.56459 0.57765 0.58445 0.59071 0.60421 0.60622 0.61953 0.63196 0.65080 0.65603 0.66445 0.67578 0.68135 0.69461 0.70781 0.72311 0.74095 0.75358 0.76180 0.77559 0.79446 0.83216 0.83794 0.84946 0.86634 0.87752 0.90293 0.91444 0.92342 0.92898 0.95514 0.96105 0.97831 0.98840 1.01874 1.04270 1.06780 1.09758 1.10013 1.13734 1.14472 1.15122 1.22234 1.28229 1.29676 1.37537 1.41971 1.43979 1.45237 1.56080 1.70810 5.07161 5.09102 5.12455 5.87410 5.90693 5.90882 7.38597 8.81568 22.22785 22.25479 22.49489 22.50870 22.52313 22.55174 22.60307 22.60618 22.64119 22.66446 22.73900 22.74734 31.49541 41.42077 41.43488 41.49268 191.62703 217.71805 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 Cl S O O O N C C C C C C C C C C C C H H H H H H H H H H -0.006944 0.946945 -0.527840 -0.513256 -0.397528 -0.518073 -0.074359 0.358552 -0.270394 -0.221311 -0.315766 -0.356873 -0.201964 -0.207256 -0.263204 -0.322073 0.381061 -0.217189 0.282544 0.288060 0.289434 0.315583 0.231483 0.227038 0.243735 0.245206 0.239727 0.364664 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 O O O N C C C C C C C C C C C C -0.006944 0.946945 -0.527840 -0.513256 -0.032863 -0.235529 -0.074359 0.358552 0.017666 0.068123 -0.000183 -0.125390 0.041771 0.037950 -0.263204 -0.095035 0.381061 0.022537 0.00000 1.67881625e-01 3.28376305e+00 1.65480682e+00 2.54583993e+02 -1.78172121e+01 1.79997523e+02 2.08513409e+01 7.46143356e+00 1.51323509e+02 -12.3066 -2.5872 0.0023 0.0025 0.0032 3.2632 10.9315 27.6295 42.1681 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 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 10.1702 27.6186 41.9325 62.5050 78.6882 136.7899 142.6918 163.0269 177.3304 180.8567 223.1661 240.8378 245.1550 323.3835 344.0923 361.8027 371.9384 376.3844 404.9947 410.0489 435.4225 440.5353 484.1105 495.5342 503.6641 591.9019 601.5107 650.5642 671.4145 690.7823 714.8400 755.6203 760.0556 789.9656 798.6957 822.1519 853.3608 892.3239 894.4258 915.3093 934.8399 957.0295 976.6198 985.0934 1005.6915 1006.3004 1025.6093 1042.9574 1077.9959 1110.1742 1160.1590 1173.5628 1179.2177 1217.2677 1218.9975 1270.3779 1292.4860 1303.9077 1383.3989 1391.2001 1420.2949 1434.6909 1451.1292 1485.1438 1565.9534 1574.6338 1600.6452 1604.4787 3121.0235 3137.5399 3146.9636 3147.1906 3156.3151 3165.7161 3175.3165 3183.8966 3379.3989 3579.2763 7.4959 6.2157 4.7193 8.9930 6.6440 6.1628 6.2991 7.6969 7.9229 11.6217 7.4609 9.2317 7.8223 6.9793 5.1720 1.1846 7.4058 8.7925 2.8528 4.2668 4.4707 4.8950 6.1996 3.8316 5.2125 3.6133 6.4749 7.0223 6.5501 2.5453 3.7589 2.3061 1.9873 1.5291 2.6241 3.1894 1.2386 2.3155 2.5460 1.3500 1.3372 9.4058 6.2068 1.3915 4.6585 1.3400 3.0624 2.0303 1.5657 1.5457 1.1723 1.0596 1.1206 1.6706 1.5227 2.8193 1.7136 1.3005 8.5504 4.4081 3.6848 2.2226 2.0047 2.8639 6.4799 5.7667 6.8262 6.8249 1.0877 1.0858 1.0961 1.0891 1.0928 1.0968 1.1014 1.0933 1.0757 1.0662 0.0005 0.0028 0.0049 0.0207 0.0242 0.0679 0.0756 0.1205 0.1468 0.2240 0.2189 0.3155 0.2770 0.4300 0.3608 0.0914 0.6036 0.7339 0.2757 0.4227 0.4994 0.5597 0.8561 0.5543 0.7791 0.7458 1.3803 1.7511 1.7397 0.7156 1.1317 0.7758 0.6764 0.5622 0.9863 1.2702 0.5315 1.0863 1.2000 0.6664 0.6885 5.0757 3.4879 0.7956 2.7761 0.7995 1.8979 1.3012 1.0720 1.1224 0.9296 0.8598 0.9181 1.4584 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