Gaussian 09 GINC-KIMIK2031 CBGUSER 000180577 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.61499999999984 0 1 AuxInfo=1/0/N:19,17,18,11,12,14,15,8,9,7,16,6,10,13,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;;s6;s6;s2s5s7;s7;s7;s3s4s5;s8;s9;s1s14s15;s11;s12;s17s18;s4;s8;s9;s11;s12;s5;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23287.inp" -scrdir="/scratch/" chk=000180577.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 14 14 15 15 17 17 18 18 19 16 10 13 6 13 20 10 13 25 8 9 10 11 12 14 21 15 22 17 23 18 24 16 26 16 27 19 28 19 29 30 1.7238 1.2047 1.2065 1.432 1.4162 1.0225 1.4323 1.4471 1.0234 1.4123 1.407 1.4968 1.4011 1.401 1.3942 1.0878 1.3944 1.0971 1.3977 1.0913 1.3974 1.0908 1.3974 1.0908 1.3975 1.0917 1.399 1.0897 1.3994 1.0896 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 6 6 13 10 10 13 4 4 8 10 10 11 6 6 14 6 6 15 2 2 5 7 7 17 7 7 18 3 3 4 8 8 16 9 9 16 1 1 14 11 11 19 12 12 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 20 20 13 25 25 8 9 9 11 12 12 14 21 21 15 22 22 5 7 7 17 23 23 18 24 24 4 5 5 16 26 26 16 27 27 14 15 15 19 28 28 19 29 29 18 30 30 124.8103 115.8503 119.1293 123.347 118.4379 118.1051 116.9202 122.5532 120.5245 118.8725 120.4681 120.6179 119.6442 120.9445 119.4113 119.5699 120.6979 119.731 121.7325 125.9106 112.2946 119.5185 120.1143 120.3641 119.5196 120.2882 120.1862 124.9908 123.2075 111.7472 119.1556 120.3823 120.4622 119.3457 120.1656 120.4886 119.0521 119.1885 121.7594 120.067 119.8696 120.0617 120.0729 119.8971 120.0292 120.1995 119.9057 119.894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 13 13 20 20 6 6 20 20 13 13 25 25 10 10 25 25 4 4 9 9 4 4 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 8 8 26 26 9 9 27 27 11 11 28 28 12 12 29 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 13 13 13 13 10 10 10 10 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 8 9 8 9 3 5 3 5 2 7 2 7 3 4 3 4 14 21 14 21 15 22 15 22 2 5 2 5 17 23 17 23 18 24 18 24 16 26 16 26 16 27 16 27 19 28 19 28 19 29 19 29 1 15 1 15 1 14 1 14 18 30 18 30 17 30 17 30 179.9244 -0.5926 5.2589 -175.2581 -2.6477 174.7337 171.856 -10.7626 -15.2429 167.4662 168.6473 -8.6436 -41.8825 140.6815 134.2395 -43.1965 179.2435 -0.8077 -0.2506 179.6982 -179.1789 1.2257 0.286 -179.3094 -57.3851 119.77 120.2871 -62.5578 178.4836 -0.882 0.815 -178.5506 -178.163 0.9446 -0.5316 178.5759 0.0199 179.9923 -179.9297 0.0427 -0.0903 -179.9645 179.509 -0.3652 -0.5162 179.9569 178.8477 -0.6791 -0.0507 179.6366 -179.1591 0.5281 -179.8998 0.1779 0.1277 -179.7945 179.9351 -0.1427 -0.1911 179.7311 -0.0591 -179.7277 179.4669 -0.2017 0.345 -179.9864 -179.3418 0.3268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 7953 LenP2D= 25657. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.99D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00368 0.00504 0.01187 0.01268 0.01320 0.01389 0.01489 0.01759 0.01762 0.01981 0.02045 0.02078 0.02087 0.02093 0.02100 0.02103 0.02108 0.02114 0.02116 0.02122 0.02133 0.02143 0.02145 0.02152 0.02325 0.04777 0.05140 0.14943 0.15363 0.15859 0.15999 0.16000 0.16000 0.16002 0.16008 0.16025 0.16056 0.16276 0.19688 0.21183 0.21996 0.22013 0.22027 0.23010 0.23484 0.23688 0.24029 0.24673 0.24999 0.25033 0.25683 0.28494 0.29968 0.33439 0.34262 0.34644 0.34666 0.34714 0.34788 0.34810 0.34854 0.34903 0.35098 0.35655 0.37338 0.40262 0.41081 0.41590 0.41746 0.42037 0.42606 0.43902 0.43949 0.44417 0.45291 0.45539 0.45955 0.46161 0.46328 0.46855 0.48989 0.52499 0.89533 1.01110 RFO step: Lambda=-4.81892012D-08. 1 2 0.00081982 0.00000039 0.00000024 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D67 D68 3.44678 2.37579 2.36786 2.69118 2.64989 1.93253 2.68150 2.71300 1.93280 2.68558 2.68489 2.84699 2.68132 2.68390 2.66254 2.07381 2.66682 2.06191 2.66341 2.06919 2.66884 2.07338 2.66137 2.06650 2.65921 2.06705 2.67524 2.06959 2.67228 2.06987 2.07024 2.22439 2.01625 2.03994 2.17977 2.04282 2.05958 2.04683 2.14947 2.08689 2.04943 2.14943 2.08393 2.10708 2.09852 2.07759 2.08860 2.09044 2.10409 2.14118 2.14213 1.99912 2.09987 2.06463 2.11865 2.09783 2.10683 2.07708 2.18825 2.16071 1.93374 2.07412 2.10354 2.10552 2.09136 2.09166 2.10014 2.07943 2.08546 2.11829 2.09607 2.09241 2.09470 2.09586 2.09211 2.09513 2.09257 2.09620 2.09435 -3.10303 0.03782 0.11897 -3.02336 -0.13174 2.97710 2.92849 -0.24585 -0.30174 2.88066 2.88923 -0.21156 -0.52940 2.64432 2.56239 -0.54708 3.13688 -0.00192 -0.00401 3.14038 -3.13166 0.02151 0.00918 -3.12083 -0.39010 2.71066 2.72091 -0.46151 3.13418 0.00129 0.02198 -3.11091 -3.12700 -0.04377 -0.01656 3.06667 -0.00346 3.14064 3.13538 -0.00371 -0.00688 -3.14124 3.12304 -0.01133 -0.00953 3.13569 3.12308 -0.01488 -0.00127 3.12568 -3.08549 0.04146 -3.13897 0.00586 0.00012 -3.13824 -3.13904 -0.00069 -0.00471 3.13363 -0.00847 -3.13728 3.12948 0.00067 0.01386 -3.14051 -3.11307 0.01576 0.00005 -0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 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0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00002 0.00001 0.00009 -0.00001 0.00000 -0.00013 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00006 -0.00005 0.00011 0.00014 -0.00013 0.00000 0.00002 0.00001 -0.00003 -0.00005 0.00005 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00008 -0.00001 -0.00007 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00002 0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00005 0.00012 0.00001 0.00008 0.00007 0.00003 -0.00019 -0.00023 0.00104 0.00098 0.00131 0.00124 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00007 -0.00002 -0.00006 0.00008 0.00013 0.00043 0.00047 0.00009 0.00022 -0.00025 -0.00012 -0.00016 -0.00008 0.00019 0.00028 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00006 0.00002 0.00016 0.00011 0.00002 -0.00003 -0.00005 0.00006 -0.00013 -0.00002 0.00002 0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00012 0.00004 -0.00007 -0.00004 0.00006 -0.00015 -0.00005 0.00020 -0.00002 0.00003 0.00006 -0.00006 0.00000 0.00005 -0.00009 0.00002 -0.00003 0.00000 -0.00001 -0.00005 0.00006 0.00004 0.00000 0.00001 0.00001 0.00004 0.00001 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00003 -0.00005 0.00010 0.00005 -0.00007 0.00004 -0.00005 -0.00004 0.00009 0.00005 -0.00009 0.00004 -0.00005 0.00001 0.00004 -0.00002 -0.00005 0.00007 0.00009 -0.00001 -0.00007 -0.00004 0.00007 -0.00003 -0.00001 -0.00010 0.00010 -0.00002 0.00004 -0.00002 -0.00007 0.00004 0.00004 -0.00011 0.00006 0.00005 -0.00009 -0.00007 0.00016 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00023 -0.00026 -0.00038 -0.00040 0.00020 0.00028 0.00034 0.00042 -0.00006 -0.00021 -0.00045 -0.00060 0.00009 0.00001 0.00048 0.00040 -0.00005 -0.00006 -0.00003 -0.00004 0.00005 0.00007 0.00003 0.00005 -0.00010 0.00004 -0.00030 -0.00015 -0.00013 -0.00012 0.00007 0.00007 0.00013 0.00009 -0.00007 -0.00011 0.00001 0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 0.00001 -0.00004 0.00000 0.00005 -0.00007 0.00009 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00008 -0.00004 0.00004 -0.00001 -0.00009 0.00011 0.00003 0.00014 -0.00005 0.00001 0.00008 0.00003 0.00000 0.00005 -0.00022 0.00004 -0.00002 -0.00001 -0.00003 -0.00004 0.00004 0.00008 -0.00001 0.00004 0.00001 0.00006 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 0.00000 -0.00004 -0.00002 0.00000 0.00005 0.00000 0.00000 -0.00010 -0.00010 0.00021 0.00019 -0.00020 0.00004 -0.00003 -0.00004 0.00007 0.00000 -0.00004 0.00005 -0.00004 -0.00002 0.00005 0.00000 -0.00007 0.00008 0.00017 -0.00002 -0.00014 -0.00003 0.00004 -0.00002 -0.00002 -0.00009 0.00011 -0.00008 0.00006 0.00002 -0.00007 0.00004 0.00002 -0.00010 0.00005 0.00004 -0.00008 -0.00006 0.00014 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00025 -0.00026 -0.00036 -0.00038 0.00025 0.00040 0.00035 0.00050 0.00001 -0.00018 -0.00065 -0.00083 0.00113 0.00099 0.00179 0.00164 -0.00003 -0.00006 -0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00017 0.00013 0.00032 -0.00004 0.00010 -0.00018 -0.00004 -0.00004 0.00001 0.00011 0.00017 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00003 0.00000 0.00013 0.00012 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00003 -0.00005 -0.00002 -0.00005 -0.00002 3.44692 2.37574 2.36787 2.69126 2.64992 1.93252 2.68155 2.71278 1.93283 2.68557 2.68489 2.84696 2.68128 2.68394 2.66262 2.07380 2.66686 2.06192 2.66346 2.06919 2.66881 2.07337 2.66133 2.06647 2.65921 2.06701 2.67522 2.06959 2.67233 2.06987 2.07024 2.22429 2.01615 2.04015 2.17996 2.04262 2.05962 2.04680 2.14943 2.08695 2.04943 2.14938 2.08398 2.10704 2.09850 2.07764 2.08860 2.09037 2.10416 2.14135 2.14211 1.99898 2.09984 2.06467 2.11864 2.09782 2.10674 2.07718 2.18817 2.16077 1.93376 2.07405 2.10359 2.10554 2.09126 2.09171 2.10019 2.07935 2.08540 2.11843 2.09606 2.09242 2.09470 2.09585 2.09212 2.09512 2.09259 2.09617 2.09435 -3.10328 0.03756 0.11861 -3.02373 -0.13150 2.97750 2.92884 -0.24535 -0.30173 2.88048 2.88859 -0.21239 -0.52827 2.64531 2.56417 -0.54543 3.13685 -0.00198 -0.00402 3.14034 -3.13164 0.02151 0.00919 -3.12085 -0.39012 2.71083 2.72104 -0.46119 3.13414 0.00139 0.02179 -3.11096 -3.12704 -0.04376 -0.01645 3.06683 -0.00345 3.14063 3.13541 -0.00369 -0.00687 -3.14127 3.12307 -0.01133 -0.00940 3.13581 3.12307 -0.01490 -0.00127 3.12567 -3.08553 0.04141 -3.13895 0.00587 0.00014 -3.13822 -3.13906 -0.00071 -0.00470 3.13365 -0.00849 -3.13733 3.12948 0.00064 0.01380 -3.14053 -3.11311 0.01574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.003246 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.701456e-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 R30 R31 1 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 14 14 15 15 17 17 18 18 19 16 10 13 6 13 20 10 13 25 8 9 10 11 12 14 21 15 22 17 23 18 24 16 26 16 27 19 28 19 29 30 1.824 1.2572 1.253 1.4241 1.4023 1.0226 1.419 1.4357 1.0228 1.4211 1.4208 1.5066 1.4189 1.4203 1.409 1.0974 1.4112 1.0911 1.4094 1.095 1.4123 1.0972 1.4083 1.0935 1.4072 1.0938 1.4157 1.0952 1.4141 1.0953 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 6 6 13 10 10 13 4 4 8 10 10 11 6 6 14 6 6 15 2 2 5 7 7 17 7 7 18 3 3 4 8 8 16 9 9 16 1 1 14 11 11 19 12 12 19 17 17 18 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 20 20 13 25 25 8 9 9 11 12 12 14 21 21 15 22 22 5 7 7 17 23 23 18 24 24 4 5 5 16 26 26 16 27 27 14 15 15 19 28 28 19 29 29 18 30 30 127.4482 115.5228 116.8802 124.8917 117.0451 118.0054 117.2749 123.1554 119.5697 117.4235 123.153 119.4006 120.7265 120.2363 119.037 119.6679 119.7735 120.5552 122.6806 122.7349 114.5411 120.3138 118.2946 121.3897 120.1971 120.7124 119.0076 125.3773 123.7994 110.7951 118.8383 120.5242 120.6374 119.826 119.8434 120.3293 119.1424 119.488 121.3693 120.096 119.8861 120.0176 120.0839 119.8688 120.042 119.8953 120.1034 119.9973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 13 13 20 20 6 6 20 20 13 13 25 25 10 10 25 25 4 4 9 9 4 4 8 8 11 11 12 12 10 10 12 12 10 10 11 11 6 6 21 21 6 6 22 22 7 7 23 23 7 7 24 24 8 8 26 26 9 9 27 27 11 11 28 28 12 12 29 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 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179.306 0.0385 0.7939 -179.9378 -178.3656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:19,17,18,11,12,14,15,8,9,7,16,6,10,13,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;;s6;s6;s2s5s7;s7;s7;s3s4s5;s8;s9;s1s14s15;s11;s12;s17s18;s4;s8;s9;s11;s12;s5;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.389057 0.000000 6.800619 3.006302 0.000000 5.927980 4.040678 2.328271 0.000000 8.206367 2.305996 2.337053 2.370286 0.000000 4.497376 5.192854 2.931971 1.432031 3.742769 0.000000 10.631354 2.409782 4.356229 4.766056 2.432794 6.162059 0.000000 3.989068 6.342492 4.324754 2.424215 4.772683 1.412344 7.122426 0.000000 3.991945 5.514779 2.810396 2.489699 4.417560 1.406979 6.800214 2.448034 0.000000 9.356559 1.204689 3.005635 3.634502 1.432255 4.955322 1.496834 6.030570 5.478817 0.000000 11.540095 3.075896 5.491142 5.654897 3.500983 7.064510 1.401130 7.896876 7.811681 2.495807 0.000000 11.092471 3.476864 4.807603 5.343090 3.050386 6.694277 1.400957 7.672784 7.265705 2.515909 2.434198 0.000000 6.873560 2.882403 1.206469 1.416218 1.447054 2.524258 3.803013 3.763042 2.997680 2.534544 4.857678 4.352701 0.000000 2.695165 7.536743 5.289903 3.709006 6.077024 2.426180 8.462368 1.394192 2.816548 7.314865 9.262394 8.985447 4.944315 0.000000 2.697090 6.856086 4.146727 3.750582 5.802125 2.420756 8.193159 2.812419 1.394350 6.867634 9.189628 8.640694 4.390297 2.441686 0.000000 1.723803 7.740677 5.199911 4.204359 6.490128 2.773575 8.915058 2.407278 2.409826 7.656418 9.822159 9.395947 5.176861 1.397445 1.397526 0.000000 12.779202 4.408154 6.743882 6.856922 4.683609 8.284793 2.417921 9.058180 9.074284 3.780870 1.397659 2.803357 6.098366 10.441257 10.454802 11.056187 0.000000 12.379853 4.694429 6.202023 6.605083 4.359550 7.974530 2.417604 8.866862 8.611634 3.793842 2.803161 1.397448 5.706738 10.199826 9.978747 10.682637 2.425900 0.000000 13.165136 5.069926 7.044306 7.267900 5.029654 8.686683 2.788963 9.494980 9.428186 4.285342 2.422813 2.422996 6.454413 10.867991 10.809369 11.446999 1.399021 1.399359 0.000000 6.408344 4.302722 3.211371 1.022539 2.499722 2.091229 4.673992 2.541972 3.372146 3.748573 5.388969 5.310856 2.112135 3.932482 4.511193 4.713771 6.519894 6.458455 6.987351 0.000000 4.843676 6.474547 4.855984 2.642550 4.782544 2.181255 6.979894 1.087757 3.437560 6.042270 7.625732 7.557113 4.058727 2.148595 3.900160 3.392316 8.709724 8.653146 9.175756 2.315547 0.000000 4.856954 4.942277 2.092757 2.750396 4.129678 2.181614 6.379174 3.445524 1.097147 5.018113 7.463116 6.801638 2.697309 3.913664 2.159929 3.405109 8.734554 8.179112 9.048454 3.753796 4.350747 0.000000 11.386927 2.957905 5.578210 5.633257 3.726349 6.990862 2.165314 7.770031 7.755977 2.696560 1.091341 3.421657 4.934488 9.112464 9.100163 9.690630 2.164846 3.894367 3.414124 5.332313 7.484576 7.452933 0.000000 10.570632 3.665365 4.318634 5.067048 2.943343 6.313960 2.166572 7.363268 6.751643 2.732432 3.422377 1.090813 4.014876 8.608782 8.092467 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74381 1.22406 0.97425 1.01008 1.08611 0.92466 1.78328 1.80296 1.80288 0.22825 0.22727 0.22729 0.68299 0.92668 0.92542 0.52541 0.95916 0.95842 1.13246 0.85920 0.97709 0.83542 1.32349 1.08363 1.00029 0.41100 0.18580 0.34223 1.13244 0.85922 0.97501 0.83265 1.30165 1.06233 1.05285 0.39948 0.26633 0.29528 1.15914 0.83114 0.82081 0.75600 0.96182 1.08429 1.06846 0.15207 0.34868 0.31098 1.15922 0.83106 0.82576 0.73820 0.95290 0.97368 1.17593 0.15665 0.18464 0.51671 1.17438 0.81411 0.76656 0.29166 0.80543 0.88888 0.88513 -0.09930 -0.02827 -0.00085 1.17430 0.81389 0.75476 0.42423 0.89066 0.82712 0.91269 -0.04033 0.12469 -0.15167 1.17431 0.81411 0.74859 0.53564 0.92424 0.86001 0.85906 0.12851 0.19416 0.20126 1.17432 0.81408 0.75228 0.54433 0.93449 0.85728 0.84824 0.01537 0.17578 0.18294 1.17450 0.81392 0.79363 0.25206 0.89626 0.86930 0.74386 0.10099 0.05980 0.16210 1.17437 0.81401 0.75442 0.54665 0.89219 0.81476 0.91604 0.08190 0.20709 0.18764 1.17436 0.81402 0.75295 0.54194 0.91017 0.80370 0.91350 0.14811 0.17769 0.16031 1.17444 0.81434 0.79050 0.15043 0.84939 0.83401 0.82446 0.07930 0.10078 0.10467 1.17435 0.81409 0.75351 0.49837 0.92730 0.85410 0.84946 0.02662 0.14254 0.14090 1.17436 0.81404 0.75233 0.52772 0.92724 0.85279 0.84864 0.00404 0.15025 0.16019 1.17436 0.81400 0.75346 0.60585 0.79320 0.90716 0.90385 -0.05974 0.13655 0.14108 1.17439 0.81413 0.75710 0.50755 0.90049 0.80494 0.91484 0.08542 0.15272 0.10809 1.17439 0.81413 0.75718 0.50311 0.89406 0.80912 0.91689 0.01739 0.20488 0.12423 1.17440 0.81414 0.75796 0.51704 0.91392 0.80697 0.89472 0.15873 0.19004 0.00047 0.49449 0.19944 0.51867 0.25003 0.50150 0.18861 0.51527 0.22514 0.51640 0.22101 0.49042 0.18793 0.51363 0.23205 0.51274 0.23060 0.51786 0.24371 0.51791 0.24405 0.51774 0.24418 -3.1194 -5.9290 1.9126 6.9672 -114.2703 -121.2529 -109.8812 8.7566 0.9087 -1.5771 0.8645 -6.1181 5.2536 8.7566 0.9087 -1.5771 -368.8933 2.7099 12.7702 -27.4408 -35.9676 17.8387 -63.8304 -0.0622 5.7169 -32.8368 -12920.1999 -659.2207 -503.7414 212.0329 -106.6724 -50.9946 36.9199 -29.1335 54.3284 -2224.8131 -2091.2634 -173.0756 -19.3546 26.2683 -22.6667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:19,17,18,11,12,14,15,8,9,7,16,6,10,13,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;;s6;s6;s2s5s7;s7;s7;s3s4s5;s8;s9;s1s14s15;s11;s12;s17s18;s4;s8;s9;s11;s12;s5;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.752245 0.000000 7.030354 2.989285 0.000000 6.060768 4.161337 2.360277 0.000000 8.327533 2.349605 2.373304 2.335999 0.000000 4.638359 5.357946 2.998947 1.424110 3.713498 0.000000 10.787213 2.428739 4.391819 4.774969 2.461527 6.170887 0.000000 4.105011 6.533145 4.397493 2.429541 4.725053 1.421149 7.107190 0.000000 4.116877 5.707118 2.914593 2.501981 4.448294 1.420785 6.869448 2.455833 0.000000 9.558524 1.257213 3.002712 3.645714 1.418989 4.986762 1.506565 6.057191 5.562213 0.000000 11.996308 2.881998 5.468077 5.979821 3.710237 7.377696 1.418891 8.308030 8.051001 2.500408 0.000000 10.939164 3.688898 4.974427 5.048755 2.929772 6.403245 1.420256 7.214289 7.186257 2.574331 2.451315 0.000000 7.042435 2.940708 1.253017 1.402260 1.435655 2.534347 3.820605 3.770727 3.055050 2.530864 5.005006 4.284017 0.000000 2.795014 7.769720 5.398563 3.733588 6.058577 2.459872 8.473408 1.408956 2.842284 7.375574 9.680368 8.570100 4.984167 0.000000 2.798900 7.088151 4.273162 3.774677 5.841801 2.448477 8.273077 2.820648 1.411218 6.972733 9.459799 8.543630 4.462452 2.454969 0.000000 1.823956 7.991590 5.328995 4.237018 6.509142 2.814404 8.969337 2.425442 2.438674 7.751470 10.178044 9.143412 5.242885 1.408338 1.407193 0.000000 13.198744 4.280180 6.766807 7.150125 4.883436 8.564995 2.453253 9.415464 9.304112 3.807689 1.409415 2.827698 6.249524 10.806799 10.709029 11.376213 0.000000 12.250291 4.861214 6.376651 6.396377 4.323925 7.745924 2.455491 8.471280 8.570383 3.858615 2.827270 1.412289 5.691830 9.829811 9.912749 10.465222 2.449374 0.000000 13.317157 5.100720 7.157009 7.330112 5.131989 8.728140 2.835495 9.489291 9.536137 4.340750 2.447785 2.448769 6.539605 10.875568 10.914800 11.507983 1.415676 1.414112 0.000000 6.530603 4.409725 3.225824 1.022649 2.428150 2.080603 4.652969 2.542145 3.380175 3.732889 5.817203 4.844212 2.075780 3.947744 4.527752 4.737543 6.895347 6.102273 7.018554 0.000000 4.960744 6.645480 4.912268 2.645523 4.702813 2.189678 6.924975 1.097413 3.453159 6.037934 8.093578 6.950027 4.045856 2.165744 3.918031 3.417463 9.109285 8.116102 9.119959 2.311350 0.000000 4.977753 5.109428 2.199559 2.752501 4.189057 2.179168 6.479381 3.444127 1.091114 5.115115 7.611298 6.895952 2.764692 3.933284 2.178908 3.431240 8.898008 8.297161 9.202896 3.752408 4.355278 0.000000 12.052872 2.551455 5.450215 6.148474 3.996977 7.499572 2.164504 8.482421 8.084357 2.658101 1.094969 3.433560 5.122814 9.823514 9.481716 10.253309 2.189303 3.921843 3.449247 6.052155 8.331962 7.587711 0.000000 10.165931 4.019778 4.579260 4.490942 2.669850 5.754784 2.193779 6.531203 6.532450 2.822903 3.451188 1.097186 3.847946 7.842008 7.839135 8.402422 3.923581 2.168227 3.435399 4.339416 6.303342 6.305439 4.344429 0.000000 8.474993 3.222546 3.209513 2.517563 1.022791 3.893110 2.562394 4.666677 4.840342 2.092713 3.883258 2.577966 2.118059 6.040474 6.171668 6.663978 4.850250 3.889461 4.854187 2.279853 4.450161 4.762913 4.383050 2.144503 0.000000 2.927416 8.683914 6.435382 4.607206 6.896933 3.452548 9.254330 2.178557 3.935818 8.233017 10.450236 9.285601 5.928219 1.093547 3.445255 2.179202 11.524481 10.485475 11.541555 4.639530 2.497090 5.026803 10.623451 8.551103 6.772914 0.000000 2.928953 7.585351 4.709773 4.669161 6.561543 3.440353 8.932070 3.914458 2.173554 7.590209 10.090466 9.247142 5.143728 3.443585 1.093834 2.175132 11.366150 10.627751 11.611689 5.500731 5.011827 2.510273 10.062395 8.551450 6.983310 4.345423 0.000000 14.129595 4.943186 7.630734 8.084642 5.836112 9.497421 3.444398 10.351315 10.217241 4.673538 2.173504 3.922872 7.167516 11.742904 11.624569 12.307543 1.095182 3.441997 2.180552 7.822355 10.036879 9.783221 2.525523 5.018585 5.862430 12.457561 12.263745 0.000000 12.523868 5.817428 7.006725 6.875445 4.992550 8.156135 3.446869 8.788896 9.006356 4.746455 3.922423 2.176024 6.289171 10.108606 10.295084 10.779574 3.442435 1.095327 2.179526 6.553925 8.394658 8.794681 5.016849 2.490167 4.414769 10.709935 11.025064 4.347779 0.000000 14.325192 6.172323 8.238193 8.365728 6.203044 9.757321 3.931017 10.470162 10.589894 5.436135 3.440296 3.440943 7.612868 11.854893 11.959179 12.522863 2.181755 2.179208 1.095522 8.014450 10.054007 10.271382 4.357868 4.336851 5.868159 12.485449 12.665140 2.513030 2.510232 0.000000 1.3863905 0.0970412 0.0932105 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 7915 LenP2D= 25502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1258.60595204538 -1258.38198443589 0.223967609485 -1258.86642092103 -0.484436485140 -1258.93611072486 -0.069689803835 -1258.99073529571 -0.054624570841 -1259.00032355857 -0.009588262863 -1259.00141756760 -0.001094009036 -1259.00146763118 -0.000050063575 -1259.00148108449 -0.000013453308 -1259.00159683306 -0.000115748576 -1259.00159629923 0.000000533835 -1259.00159716146 -0.000000862231 -1259.00159719793 -0.000000036468 -1259.00159725132 -0.000000053395 -1259.00159725364 -0.000000002316 -1259.00159725375 -0.000000000116 -1259.00159725373 0.000000000020 -1259.00159725377 -0.000000000031 -1259.00159725 18 1.254744321067e+03 -5.624592592944e+03 1.776566539003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22726873e+00 -2.33264729e+00 7.52466565e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.047326954 0.001701819 -0.002929412 0.005641942 0.074243639 0.012415599 0.012854591 0.052308103 -0.043089566 -0.001405033 0.006843992 -0.005808716 0.000913354 -0.002957607 0.000120850 -0.017598518 -0.005892083 0.003856310 0.007762379 0.005653351 0.001304448 -0.003126213 0.001065750 -0.000715395 -0.007561063 0.010588431 -0.010104393 0.006169153 -0.070545679 -0.010239611 -0.000659166 0.005542479 0.007479715 0.005794253 -0.003621180 -0.006616792 -0.012483094 -0.055087288 0.045423911 0.002437040 -0.005366895 0.005555675 0.002947648 0.002297107 -0.002475242 -0.023083579 0.000015462 0.000546748 -0.005760237 0.001236443 0.009026721 -0.003713833 -0.005371577 -0.008958513 -0.010426983 -0.005695240 -0.000788980 -0.002661948 0.001960829 -0.000847439 -0.003381257 -0.003695096 0.003420557 0.001981582 -0.003743583 0.003890149 0.001437651 0.001781286 0.001590156 0.002437429 0.000117794 -0.002499935 -0.001569772 0.000313768 0.000539371 0.001708070 -0.001053274 0.000995165 0.000966498 0.000764130 -0.000740762 -0.002333604 -0.000033060 0.003078093 -0.001341256 -0.001740470 -0.003299384 -0.003272987 -0.001631352 -0.000129331 0.074243639 0.016747066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1259.02028730718 -1259.02034452824 -0.000057221062 -1259.02034307844 0.000001449799 -1259.02034493326 -0.000001854816 -1259.02034495357 -0.000000020319 -1259.02034496718 -0.000000013608 -1259.02034496797 -0.000000000787 -1259.02034496805 -0.000000000080 -1259.02034496804 0.000000000009 -1259.02034497 9 1.253845425417e+03 -5.592595125786e+03 1.761021099688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704311 -18.758890 -18.755533 -14.065315 -14.058044 -10.056662 -10.026302 -9.975003 -9.970292 -9.940645 -9.936284 -9.932188 -9.931316 -9.931264 -9.930979 -9.927824 -9.926607 -9.926561 -9.919247 -9.183321 -7.009088 -6.995327 -6.995035 -0.992431 -0.963207 -0.893276 -0.859542 -0.812010 -0.799986 -0.763792 -0.713828 -0.700483 -0.698560 -0.684451 -0.626557 -0.592069 -0.577661 -0.567152 -0.546829 -0.543551 -0.529400 -0.505776 -0.489620 -0.449706 -0.442491 -0.427878 -0.425703 -0.416561 -0.410332 -0.400825 -0.397519 -0.396369 -0.380225 -0.376811 -0.369395 -0.356980 -0.347880 -0.338950 -0.333407 -0.330968 -0.322353 -0.313716 -0.270724 -0.267704 -0.257644 -0.252087 -0.248468 -0.246706 -0.237727 -0.217638 -0.206327 -0.097703 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97457 1.01041 1.08765 0.92823 1.78195 1.80313 1.80247 0.22891 0.22741 0.22777 0.65879 0.92677 0.91504 0.56876 0.97340 0.97520 1.13255 0.85913 0.97924 0.85977 1.33033 1.04257 0.99486 0.43987 0.21424 0.34728 1.13253 0.85915 0.97834 0.85455 1.30207 1.03913 1.03669 0.41551 0.23999 0.34877 1.15912 0.83116 0.82082 0.74726 0.96861 1.04109 1.11612 0.15653 0.26582 0.38287 1.15918 0.83110 0.82389 0.74151 0.96198 0.97980 1.17250 0.16517 0.17267 0.50219 1.17439 0.81414 0.76633 0.29531 0.80520 0.92166 0.84531 -0.10174 -0.13320 0.10768 1.17436 0.81392 0.75329 0.46955 0.89772 0.86609 0.84144 -0.06527 -0.03915 0.03492 1.17434 0.81413 0.74757 0.54911 0.91495 0.88585 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0.49334 0.19670 0.51146 0.23274 0.51084 0.23220 0.51483 0.24794 0.51517 0.25107 0.51492 0.24839 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.058328 -0.199836 -0.206730 -0.489399 -0.509983 0.504927 0.253120 -0.437514 -0.317466 0.189823 -0.344548 -0.366182 0.283090 -0.183807 -0.198974 -0.120938 -0.220362 -0.229720 -0.222861 0.303895 0.224521 0.311234 0.275407 0.230227 0.309964 0.255806 0.256959 0.237230 0.233760 0.236684 0.00000 -1.41678018e+00 -2.61874313e+00 3.77044305e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6011 -6.6562 0.9584 7.6283 -114.0961 -118.0933 -116.7975 7.6699 1.5965 -1.3706 2.2329 -1.7643 -0.4685 7.6699 1.5965 -1.3706 -436.9069 -13.0474 4.9577 -30.9194 -18.7394 20.6625 -53.2540 3.9336 -1.3257 -35.4812 -13145.8951 -867.8920 -342.3017 183.2805 58.2837 25.0325 -21.0623 133.5192 -7.5681 -2200.9475 -2276.1441 -181.6282 2.6047 93.6179 -2.8175 0 -1259.020345 8.481E-9 2.644E-5 1.6600759,-1.3117316,-0.3483442,5.7023577,1.1869706,-1.0190315 C01 [X(C14H11Cl1N2O2)] -1.4167802 -2.6187431 0.3770443 @ 0.000048336 0.000000020 -0.000004793 -0.000009175 -0.000044583 -0.000012083 0.000006366 -0.000012940 0.000013495 -0.000069307 0.000002357 0.000009465 0.000041481 0.000017047 -0.000024753 0.000069537 0.000006541 -0.000003195 -0.000007040 0.000033758 -0.000008761 -0.000055709 -0.000004040 0.000008316 -0.000024284 -0.000007264 0.000005133 -0.000013947 0.000051452 0.000037302 0.000052240 0.000003864 0.000014275 -0.000013251 -0.000041549 -0.000026445 -0.000027157 -0.000000855 -0.000019539 0.000081671 -0.000007353 -0.000005600 0.000051618 0.000037471 -0.000022830 -0.000107243 -0.000016988 0.000021603 -0.000033546 -0.000021330 -0.000008907 0.000036138 0.000002881 -0.000009287 -0.000013117 0.000017973 0.000015560 0.000015976 -0.000011401 -0.000008303 -0.000003091 0.000006693 -0.000002261 -0.000014325 -0.000000631 0.000003148 -0.000005155 -0.000002081 0.000000393 0.000011084 0.000011430 0.000012617 -0.000006168 -0.000018001 0.000014828 -0.000003721 0.000010320 -0.000005999 -0.000004630 -0.000010702 0.000007467 -0.000000083 -0.000000882 -0.000002546 -0.000002514 -0.000000471 0.000000307 -0.000000985 -0.000000738 0.000001396 263.61499999999984 AuxInfo=1/0/N:19,17,18,11,12,14,15,8,9,7,16,6,10,13,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;;s6;s6;s2s5s7;s7;s7;s3s4s5;s8;s9;s1s14s15;s11;s12;s17s18;s4;s8;s9;s11;s12;s5;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000180577 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H11ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.61499999999984 0 1 AuxInfo=1/0/N:19,17,18,11,12,14,15,8,9,7,16,6,10,13,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;;s6;s6;s2s5s7;s7;s7;s3s4s5;s8;s9;s1s14s15;s11;s12;s17s18;s4;s8;s9;s11;s12;s5;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30233.inp" -scrdir="/scratch/" chk=000180577-Freq.chk nprocshared=4 mem=3GB #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 000180577 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000028 0.009911 0.002453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.107600e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.7082613882 220 512 220 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:19,17,18,11,12,14,15,8,9,7,16,6,10,13,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;;s6;s6;s2s5s7;s7;s7;s3s4s5;s8;s9;s1s14s15;s11;s12;s17s18;s4;s8;s9;s11;s12;s5;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.752245 0.000000 7.030354 2.989286 0.000000 6.060769 4.161337 2.360276 0.000000 8.327533 2.349605 2.373303 2.335999 0.000000 4.638359 5.357947 2.998947 1.424110 3.713498 0.000000 10.787214 2.428739 4.391819 4.774969 2.461527 6.170888 0.000000 4.105011 6.533145 4.397493 2.429542 4.725053 1.421148 7.107190 0.000000 4.116878 5.707118 2.914592 2.501981 4.448294 1.420785 6.869448 2.455834 0.000000 9.558525 1.257214 3.002713 3.645714 1.418989 4.986763 1.506564 6.057192 5.562213 0.000000 11.996308 2.881998 5.468077 5.979821 3.710238 7.377697 1.418892 8.308030 8.051002 2.500408 0.000000 10.939164 3.688898 4.974427 5.048754 2.929772 6.403245 1.420256 7.214289 7.186256 2.574330 2.451315 0.000000 7.042436 2.940708 1.253017 1.402260 1.435654 2.534348 3.820605 3.770728 3.055050 2.530864 5.005006 4.284016 0.000000 2.795013 7.769720 5.398562 3.733588 6.058577 2.459871 8.473408 1.408956 2.842284 7.375574 9.680369 8.570100 4.984167 0.000000 2.798901 7.088151 4.273161 3.774677 5.841800 2.448476 8.273076 2.820648 1.411218 6.972732 9.459799 8.543629 4.462452 2.454969 0.000000 1.823957 7.991590 5.328994 4.237018 6.509141 2.814403 8.969337 2.425441 2.438674 7.751470 10.178044 9.143411 5.242885 1.408337 1.407194 0.000000 13.198744 4.280180 6.766807 7.150125 4.883436 8.564995 2.453252 9.415463 9.304112 3.807688 1.409414 2.827698 6.249523 10.806798 10.709028 11.376212 0.000000 12.250291 4.861215 6.376651 6.396377 4.323926 7.745924 2.455491 8.471280 8.570383 3.858614 2.827271 1.412289 5.691829 9.829811 9.912748 10.465221 2.449374 0.000000 13.317158 5.100720 7.157009 7.330113 5.131990 8.728140 2.835495 9.489291 9.536137 4.340749 2.447785 2.448769 6.539604 10.875568 10.914799 11.507982 1.415676 1.414112 0.000000 6.530604 4.409725 3.225824 1.022649 2.428149 2.080603 4.652969 2.542146 3.380176 3.732889 5.817203 4.844211 2.075780 3.947744 4.527751 4.737543 6.895346 6.102272 7.018553 0.000000 4.960744 6.645480 4.912267 2.645524 4.702812 2.189678 6.924975 1.097413 3.453159 6.037934 8.093578 6.950026 4.045856 2.165745 3.918031 3.417462 9.109284 8.116102 9.119959 2.311350 0.000000 4.977753 5.109428 2.199559 2.752500 4.189056 2.179168 6.479381 3.444126 1.091114 5.115115 7.611299 6.895951 2.764692 3.933283 2.178907 3.431240 8.898007 8.297161 9.202896 3.752408 4.355277 0.000000 12.052872 2.551455 5.450215 6.148473 3.996977 7.499572 2.164504 8.482421 8.084356 2.658100 1.094968 3.433560 5.122813 9.823513 9.481715 10.253309 2.189303 3.921844 3.449247 6.052154 8.331961 7.587711 0.000000 10.165931 4.019778 4.579260 4.490942 2.669850 5.754784 2.193779 6.531202 6.532450 2.822903 3.451188 1.097186 3.847945 7.842008 7.839134 8.402421 3.923580 2.168227 3.435399 4.339415 6.303341 6.305439 4.344429 0.000000 8.474993 3.222546 3.209513 2.517563 1.022792 3.893110 2.562395 4.666678 4.840343 2.092713 3.883259 2.577965 2.118059 6.040475 6.171667 6.663978 4.850250 3.889460 4.854187 2.279853 4.450161 4.762913 4.383050 2.144502 0.000000 2.927416 8.683914 6.435381 4.607206 6.896933 3.452548 9.254330 2.178557 3.935818 8.233017 10.450236 9.285600 5.928219 1.093547 3.445255 2.179202 11.524480 10.485475 11.541554 4.639530 2.497090 5.026803 10.623450 8.551102 6.772914 0.000000 2.928954 7.585350 4.709773 4.669161 6.561542 3.440353 8.932069 3.914458 2.173553 7.590209 10.090466 9.247141 5.143728 3.443584 1.093834 2.175132 11.366150 10.627750 11.611689 5.500731 5.011827 2.510273 10.062394 8.551449 6.983310 4.345424 0.000000 14.129595 4.943186 7.630735 8.084643 5.836113 9.497422 3.444399 10.351316 10.217241 4.673538 2.173504 3.922872 7.167516 11.742905 11.624569 12.307543 1.095183 3.441998 2.180553 7.822355 10.036879 9.783222 2.525523 5.018585 5.862430 12.457562 12.263745 0.000000 12.523868 5.817428 7.006725 6.875445 4.992551 8.156134 3.446868 8.788896 9.006355 4.746454 3.922423 2.176024 6.289170 10.108606 10.295083 10.779573 3.442434 1.095327 2.179526 6.553924 8.394658 8.794680 5.016848 2.490167 4.414768 10.709935 11.025064 4.347779 0.000000 14.325193 6.172323 8.238194 8.365728 6.203044 9.757322 3.931017 10.470163 10.589894 5.436135 3.440296 3.440944 7.612868 11.854894 11.959179 12.522863 2.181755 2.179209 1.095523 8.014450 10.054007 10.271382 4.357868 4.336851 5.868160 12.485449 12.665140 2.513030 2.510232 0.000000 C14H11ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.61499999999984 AuxInfo=1/0/N:19,17,18,11,12,14,15,8,9,7,16,6,10,13,1,4,5,2,3/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:30ClO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s4;;s6;s6;s2s5s7;s7;s7;s3s4s5;s8;s9;s1s14s15;s11;s12;s17s18;s4;s8;s9;s11;s12;s5;s14;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3863906 0.0970412 0.0932105 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50517 LenC2= 7915 LenP2D= 25502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.68D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1258.62329369949 -1258.20171500865 0.421578690841 -1258.77289824704 -0.571183238391 -1259.00215720554 -0.229258958502 -1259.01423116852 -0.012073962975 -1259.01930968002 -0.005078511505 -1259.02012133501 -0.000811654993 -1259.02018559590 -0.000064260881 -1259.02019634491 -0.000010749018 -1259.02019803471 -0.000001689795 -1259.02034035522 -0.000142320507 -1259.02034042087 -0.000000065654 -1259.02034047760 -0.000000056729 -1259.02034068389 -0.000000206291 -1259.02034071107 -0.000000027177 -1259.02034071409 -0.000000003020 -1259.02034071426 -0.000000000177 -1259.02034071428 -0.000000000011 -1259.02034071427 0.000000000009 -1259.02034071 19 1.253845410957e+03 -5.592595051725e+03 1.761021038666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906190. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 6.19D+02 1.20D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 1.32D+02 2.12D+00. 90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 7.06D-01 1.67D-01. 90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 1.00D-03 5.27D-03. 76 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 2.29D-07 3.47D-05. 20 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 2.75D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 3.63D-15 7.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.715 -2.430 154.383 -9.351 1.425 99.100 506.404 -0.944 352.150 -25.570 7.377 182.501 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1673.900S 2017-09-20T15:45:41.000+02:00 -100.70431 -18.75889 -18.75553 -14.06531 -14.05805 -10.05666 -10.02630 -9.97500 -9.97029 -9.94065 -9.93628 -9.93219 -9.93132 -9.93126 -9.93098 -9.92782 -9.92661 -9.92656 -9.91924 -9.18332 -7.00909 -6.99533 -6.99504 -0.99243 -0.96321 -0.89328 -0.85954 -0.81201 -0.79999 -0.76379 -0.71383 -0.70048 -0.69856 -0.68445 -0.62656 -0.59207 -0.57766 -0.56715 -0.54683 -0.54355 -0.52940 -0.50577 -0.48962 -0.44971 -0.44249 -0.42788 -0.42570 -0.41656 -0.41033 -0.40083 -0.39752 -0.39637 -0.38023 -0.37681 -0.36939 -0.35698 -0.34788 -0.33895 -0.33341 -0.33097 -0.32235 -0.31372 -0.27072 -0.26770 -0.25765 -0.25209 -0.24847 -0.24671 -0.23773 -0.21764 -0.20633 -0.09770 -0.06160 -0.05968 -0.05792 -0.02495 -0.01680 0.00284 0.02055 0.05744 0.07880 0.08600 0.08902 0.09147 0.11046 0.11571 0.12454 0.13605 0.13846 0.14360 0.14831 0.15271 0.16210 0.17236 0.18254 0.19546 0.20259 0.20842 0.22221 0.23363 0.24233 0.24711 0.25399 0.25841 0.26357 0.26912 0.27508 0.28963 0.29428 0.29515 0.30749 0.31625 0.31829 0.32472 0.33397 0.34108 0.34432 0.34668 0.35218 0.35969 0.36265 0.36907 0.37059 0.37828 0.38695 0.38952 0.39382 0.39723 0.40163 0.40769 0.41310 0.41961 0.42649 0.43841 0.44520 0.44929 0.45963 0.47044 0.47667 0.49103 0.50715 0.51590 0.53030 0.54463 0.56567 0.58802 0.59418 0.60252 0.60513 0.60873 0.61724 0.62052 0.64267 0.67140 0.67437 0.68625 0.69945 0.71489 0.72151 0.74039 0.75357 0.77225 0.78904 0.80048 0.81887 0.84299 0.85778 0.86931 0.88505 0.89990 0.90519 0.92225 0.94020 0.94392 0.94919 0.96251 0.98434 1.01754 1.02260 1.04146 1.05287 1.08532 1.10053 1.11614 1.13163 1.15462 1.17370 1.23742 1.26660 1.29271 1.32111 1.33765 1.39887 1.46413 1.46626 1.66110 1.70936 5.87361 5.90488 5.90821 8.80488 22.24168 22.28934 22.38795 22.47371 22.50817 22.53211 22.55364 22.56372 22.60646 22.63542 22.65609 22.67396 22.75124 22.75473 31.44340 31.49066 41.52586 41.54564 217.70661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H -0.058323 -0.199850 -0.206724 -0.489407 -0.509993 0.504971 0.253088 -0.437534 -0.317440 0.189841 -0.344540 -0.366177 0.283086 -0.183807 -0.198980 -0.120955 -0.220361 -0.229721 -0.222855 0.303895 0.224536 0.311211 0.275399 0.230242 0.309969 0.255801 0.256960 0.237230 0.233759 0.236682 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 19 Cl O O N N C C C C C C C C C C C C C C -0.058323 -0.199850 -0.206724 -0.185512 -0.200025 0.504971 0.253088 -0.212998 -0.006229 0.189841 -0.069140 -0.135935 0.283086 0.071994 0.057979 -0.120955 0.016868 0.004037 0.013826 0.00000 1.42572158e+00 -2.60047369e+00 -4.60434271e-01 3.27714957e+02 -2.42965008e+00 1.54382602e+02 -9.35114066e+00 1.42492225e+00 9.90999050e+01 -1.9633 -0.0009 -0.0005 0.0017 1.7640 6.5296 22.1050 26.8558 35.2987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0991 26.8317 35.2958 61.4739 74.5247 86.9812 124.5139 155.6243 176.9570 197.5708 257.3186 271.6345 319.1340 334.4078 371.4522 401.3014 404.9782 411.0593 422.8255 496.3463 506.5475 555.1762 585.4680 594.5632 614.2755 623.6482 668.3176 673.9518 698.0497 702.9845 710.9782 735.5828 793.9987 812.5129 829.2078 845.3471 857.6585 889.3402 935.9069 936.3860 959.8182 979.1651 986.1353 990.4011 993.1588 1008.1237 1025.7692 1074.5910 1080.0953 1097.2499 1117.9925 1155.8083 1175.7770 1186.6978 1190.7312 1238.2011 1262.8594 1296.8440 1317.9779 1364.0911 1386.4307 1401.0989 1415.4661 1437.8020 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