Gaussian 09 GINC-KIMIK2078 CBGUSER 000292663 EM64L-G09RevD.01 9-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 243.62689999999986 0 1 AuxInfo=1/0/N:10,11,17,18,15,8,9,6,7,14,12,5,16,13,4,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32628.inp" -scrdir="/scratch/" chk=000292663.chk nprocshared=4 mem=3GB #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 000292663 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 35 14 14 12 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 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 16 4 10 11 12 13 6 7 8 9 12 8 19 9 20 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 18 32 33 1.731 1.417 1.4876 1.4876 1.2983 1.425 1.4191 1.4169 1.4077 1.4074 1.4706 1.3884 1.0874 1.3895 1.0875 1.0911 1.0949 1.1049 1.1027 1.1016 1.1025 1.1051 1.1016 1.1054 1.4085 1.4109 1.3938 1.088 1.394 1.0896 1.3945 1.401 1.0905 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 23 23 24 2 2 2 26 26 27 3 3 5 3 3 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 13 6 7 7 9 12 12 8 19 19 9 20 20 6 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 29 14 15 15 16 30 30 17 31 31 14 18 18 18 32 32 17 33 33 117.3977 117.3815 112.0577 122.3735 120.4874 120.7261 118.5069 118.7133 119.3548 121.9319 120.3944 120.322 119.2771 120.4584 120.483 119.0533 120.9908 119.8359 119.173 120.9322 119.2136 119.854 109.7253 109.5241 113.5185 106.7818 108.5389 108.5241 109.5772 109.6424 113.55 106.7834 108.5389 108.5195 120.4254 124.7274 114.8434 121.6587 117.8584 120.2882 118.0873 120.9434 120.9557 119.7737 119.5066 120.7168 118.5222 118.7423 122.7346 120.7927 119.7618 119.4453 118.3217 120.8855 120.7924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 19 19 4 4 20 20 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 1 1 14 14 15 15 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8277 LenP2D= 26550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.53D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00485 0.00743 0.01053 0.01158 0.01467 0.01722 0.01806 0.01879 0.01890 0.01985 0.02005 0.02024 0.02050 0.02068 0.02087 0.02099 0.02114 0.02118 0.02134 0.02135 0.02143 0.02149 0.02182 0.02995 0.04113 0.06992 0.07003 0.07189 0.07244 0.13743 0.15829 0.15945 0.15993 0.15998 0.15999 0.16000 0.16000 0.16001 0.16008 0.16017 0.16050 0.16136 0.16189 0.16280 0.19378 0.21250 0.22006 0.22227 0.22455 0.23044 0.23573 0.24328 0.24967 0.24997 0.25006 0.25379 0.27115 0.27649 0.32977 0.33038 0.33113 0.33216 0.33391 0.33429 0.33511 0.33633 0.34047 0.34258 0.34691 0.34711 0.34757 0.34867 0.35045 0.35068 0.35395 0.36733 0.37338 0.40465 0.40756 0.41625 0.41748 0.42103 0.43571 0.44021 0.44758 0.45515 0.45859 0.46302 0.47114 0.48282 0.52229 0.67802 RFO step: Lambda=-1.37195092D-07. 1 2 0.00074408 0.00000064 0.00000177 0.00000167 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 D69 D70 D71 D72 3.46451 2.63440 2.77740 2.77828 2.48823 2.67431 2.71065 2.71763 2.68982 2.69467 2.75899 2.65010 2.06581 2.64313 2.06644 2.07474 2.06950 2.09501 2.08055 2.09490 2.08063 2.09447 2.09474 2.10223 2.70003 2.69073 2.65282 2.06806 2.66151 2.06742 2.66088 2.67779 2.06990 2.06602 2.09623 2.09880 2.08816 2.11964 2.11549 2.11337 2.05433 2.05599 2.09807 2.12911 2.10470 2.10109 2.07739 2.11087 2.09681 2.07550 2.12316 2.08103 2.07899 2.11731 2.05890 2.10697 1.94998 1.91029 1.94892 1.88352 1.88508 1.88371 1.90930 1.94976 1.95040 1.88348 1.88322 1.88530 2.14341 2.12237 2.01713 2.14717 2.05857 2.07627 2.07564 2.10516 2.10172 2.10299 2.06210 2.11808 2.06768 2.07060 2.14485 2.11136 2.09227 2.07951 2.05487 2.10885 2.11935 0.00343 -3.13913 -3.13612 0.00451 -1.06149 3.13658 1.05189 2.07807 -0.00705 -2.09174 3.13814 1.05386 -1.06069 -0.00141 -2.08570 2.08294 -3.06228 0.10568 0.62969 -2.56463 3.14066 -0.00049 0.00000 -3.14115 -3.14043 0.00077 0.00023 3.14143 0.00117 -3.14096 -3.13651 0.00455 -0.00093 3.14090 3.13667 -0.00468 -3.11177 0.00492 0.03391 -3.13259 -0.00071 3.14141 3.14044 -0.00062 0.00025 3.14159 -3.14095 0.00039 3.10747 0.00511 0.01912 -3.08325 -3.12313 0.02430 -0.03206 3.11537 -3.12843 0.00184 -0.02599 3.10428 0.02422 -3.12865 -3.12339 0.00692 3.12025 -0.00468 -0.01000 -3.13493 -0.00310 3.12172 -3.13350 -0.00867 0.00011 0.00001 0.00003 0.00002 0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00006 -0.00002 -0.00008 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00004 0.00002 0.00001 -0.00003 -0.00004 -0.00004 0.00008 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00051 -0.00027 -0.00001 -0.00003 0.00009 -0.00018 0.00001 0.00004 -0.00003 0.00009 -0.00022 -0.00005 0.00000 -0.00008 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00017 -0.00002 -0.00015 -0.00003 -0.00002 -0.00001 -0.00007 0.00000 0.00000 -0.00003 -0.00005 -0.00004 0.00006 -0.00004 0.00007 0.00000 -0.00006 -0.00005 0.00008 -0.00003 0.00005 0.00004 -0.00010 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00022 0.00010 0.00016 -0.00001 -0.00006 0.00003 0.00007 -0.00023 0.00019 -0.00010 0.00012 -0.00005 -0.00006 -0.00013 0.00019 -0.00010 0.00015 -0.00005 -0.00010 -0.00011 0.00020 0.00003 0.00008 -0.00011 -0.00013 -0.00009 0.00023 0.00006 0.00001 -0.00007 -0.00016 0.00015 0.00000 0.00047 0.00037 0.00008 -0.00002 0.00060 0.00069 0.00049 0.00099 0.00108 0.00087 -0.00140 -0.00117 -0.00108 -0.00178 -0.00156 -0.00147 0.00007 0.00001 -0.00003 0.00002 -0.00018 -0.00010 -0.00009 0.00000 0.00017 0.00030 0.00007 0.00020 -0.00003 0.00004 -0.00007 0.00001 0.00001 -0.00001 0.00005 0.00002 -0.00042 -0.00036 -0.00045 -0.00039 0.00007 -0.00001 -0.00001 -0.00009 -0.00003 -0.00001 -0.00017 -0.00014 0.00007 0.00026 0.00002 0.00021 -0.00003 -0.00003 0.00001 0.00001 -0.00013 -0.00003 -0.00032 -0.00022 -0.00004 0.00002 -0.00004 0.00002 0.00010 0.00003 0.00000 -0.00007 0.00003 0.00011 -0.00003 0.00005 0.00026 0.00020 0.00008 0.00007 0.00002 -0.00007 -0.00004 0.00002 -0.00002 -0.00001 0.00007 -0.00003 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 0.00007 0.00000 -0.00007 0.00001 0.00007 -0.00008 -0.00006 0.00011 -0.00004 -0.00014 -0.00004 -0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00004 0.00004 0.00004 -0.00008 0.00015 0.00005 0.00002 -0.00007 -0.00006 0.00004 0.00002 0.00001 -0.00004 0.00002 0.00005 -0.00008 0.00003 0.00005 0.00000 -0.00006 0.00001 -0.00003 0.00002 0.00021 -0.00010 -0.00017 0.00003 0.00002 0.00001 -0.00005 0.00007 -0.00007 0.00003 0.00000 0.00002 0.00001 -0.00006 0.00005 -0.00009 0.00015 -0.00006 -0.00011 -0.00007 0.00018 0.00007 0.00007 -0.00014 -0.00011 -0.00014 0.00025 0.00002 -0.00005 0.00003 -0.00016 0.00011 0.00005 -0.00049 0.00034 0.00027 0.00110 -0.00084 -0.00095 -0.00079 -0.00160 -0.00171 -0.00154 -0.00122 -0.00127 -0.00129 -0.00046 -0.00051 -0.00054 -0.00025 -0.00005 0.00082 0.00072 0.00044 0.00020 -0.00035 -0.00060 -0.00027 -0.00006 0.00052 0.00074 0.00042 0.00025 0.00018 0.00001 -0.00025 -0.00037 0.00000 -0.00013 0.00018 -0.00001 -0.00007 -0.00026 -0.00012 0.00005 0.00012 0.00030 -0.00023 -0.00010 -0.00044 -0.00031 -0.00009 -0.00005 0.00001 0.00005 0.00013 0.00015 0.00003 0.00005 0.00008 -0.00006 0.00004 -0.00010 -0.00003 -0.00011 -0.00005 -0.00013 -0.00008 -0.00005 0.00006 0.00009 -0.00001 -0.00004 0.00007 0.00004 0.00077 -0.00007 0.00007 0.00004 0.00011 -0.00025 -0.00003 0.00007 -0.00005 0.00008 -0.00015 -0.00008 0.00000 -0.00015 0.00001 -0.00002 0.00000 0.00008 -0.00002 -0.00006 -0.00002 0.00004 -0.00004 -0.00008 0.00028 -0.00006 -0.00029 -0.00007 -0.00003 -0.00001 -0.00015 0.00000 0.00000 -0.00008 0.00000 0.00001 -0.00001 0.00010 0.00011 0.00002 -0.00013 -0.00011 0.00012 -0.00001 0.00007 0.00001 -0.00007 0.00007 -0.00008 0.00001 0.00006 0.00003 -0.00009 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00004 0.00001 -0.00016 0.00012 -0.00006 0.00012 -0.00003 -0.00005 -0.00018 0.00023 -0.00019 0.00030 -0.00012 -0.00021 -0.00017 0.00038 0.00010 0.00015 -0.00025 -0.00024 -0.00023 0.00047 0.00008 -0.00004 -0.00004 -0.00032 0.00027 0.00005 -0.00002 0.00070 0.00035 0.00107 -0.00024 -0.00026 -0.00030 -0.00060 -0.00063 -0.00067 -0.00261 -0.00244 -0.00237 -0.00224 -0.00207 -0.00201 -0.00017 -0.00003 0.00079 0.00073 0.00026 0.00010 -0.00044 -0.00060 -0.00011 0.00024 0.00059 0.00094 0.00039 0.00029 0.00011 0.00002 -0.00023 -0.00038 0.00005 -0.00010 -0.00024 -0.00037 -0.00052 -0.00065 -0.00005 0.00005 0.00011 0.00021 -0.00026 -0.00011 -0.00060 -0.00045 -0.00002 0.00021 0.00003 0.00026 0.00011 0.00012 0.00005 0.00006 -0.00005 -0.00009 -0.00029 -0.00033 -0.00007 -0.00009 -0.00008 -0.00010 0.00002 -0.00003 0.00006 0.00002 0.00002 0.00007 0.00004 0.00009 3.46528 2.63433 2.77746 2.77832 2.48834 2.67407 2.71062 2.71770 2.68977 2.69476 2.75884 2.65003 2.06581 2.64298 2.06644 2.07472 2.06950 2.09509 2.08053 2.09484 2.08061 2.09452 2.09471 2.10215 2.70030 2.69067 2.65253 2.06799 2.66148 2.06741 2.66073 2.67779 2.06989 2.06594 2.09622 2.09881 2.08815 2.11975 2.11560 2.11339 2.05420 2.05588 2.09820 2.12910 2.10477 2.10110 2.07731 2.11095 2.09673 2.07551 2.12322 2.08106 2.07890 2.11735 2.05886 2.10698 1.94998 1.91029 1.94890 1.88354 1.88504 1.88375 1.90931 1.94960 1.95052 1.88341 1.88334 1.88527 2.14336 2.12218 2.01737 2.14698 2.05887 2.07615 2.07542 2.10498 2.10210 2.10309 2.06225 2.11783 2.06743 2.07037 2.14532 2.11144 2.09223 2.07947 2.05454 2.10911 2.11941 0.00341 -3.13843 -3.13577 0.00558 -1.06173 3.13632 1.05159 2.07746 -0.00768 -2.09241 3.13553 1.05142 -1.06307 -0.00366 -2.08777 2.08093 -3.06245 0.10565 0.63048 -2.56390 3.14092 -0.00039 -0.00044 3.14143 -3.14054 0.00101 0.00083 -3.14082 0.00155 -3.14067 -3.13639 0.00457 -0.00117 3.14052 3.13671 -0.00478 -3.11201 0.00455 0.03339 -3.13324 -0.00076 3.14146 3.14055 -0.00041 -0.00001 3.14148 -3.14155 -0.00006 3.10745 0.00532 0.01915 -3.08299 -3.12302 0.02442 -0.03201 3.11543 -3.12848 0.00175 -0.02628 3.10395 0.02415 -3.12874 -3.12348 0.00682 3.12027 -0.00470 -0.00994 -3.13492 -0.00308 3.12179 -3.13346 -0.00858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000019 0.005926 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.638427e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 16 4 10 11 12 13 6 7 8 9 12 8 19 9 20 21 22 23 24 25 26 27 28 29 14 15 16 30 17 31 18 18 32 33 1.8333 1.3941 1.4697 1.4702 1.3167 1.4152 1.4344 1.4381 1.4234 1.426 1.46 1.4024 1.0932 1.3987 1.0935 1.0979 1.0951 1.1086 1.101 1.1086 1.101 1.1083 1.1085 1.1125 1.4288 1.4239 1.4038 1.0944 1.4084 1.094 1.4081 1.417 1.0953 1.0933 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 4 4 10 12 2 2 6 8 8 9 4 4 8 4 4 9 5 5 6 5 5 7 2 2 2 23 23 24 2 2 2 26 26 27 3 3 5 3 3 14 13 13 16 13 13 17 1 1 14 15 15 18 16 16 17 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 11 13 6 7 7 9 12 12 8 19 19 9 20 20 6 21 21 7 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 29 14 15 15 16 30 30 17 31 31 14 18 18 18 32 32 17 33 33 120.1049 120.2522 119.6428 121.4467 121.2084 121.0871 117.7045 117.7998 120.2107 121.9891 120.5906 120.3839 119.0255 120.9442 120.1382 118.9176 121.648 119.2344 119.1176 121.3129 117.9664 120.7207 111.7256 109.4514 111.6648 107.9176 108.007 107.9287 109.3946 111.7133 111.7496 107.9154 107.9003 108.0195 122.8083 121.6026 115.5733 123.0238 117.9474 118.9614 118.9252 120.6165 120.4198 120.4926 118.1497 121.3569 118.4693 118.6368 122.8909 120.972 119.878 119.1469 117.7351 120.8279 121.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D69 D70 D71 10 10 11 11 4 4 4 11 11 11 4 4 4 10 10 10 13 13 12 12 2 2 7 7 2 2 6 6 9 9 12 12 8 8 12 12 8 8 9 9 4 4 19 19 4 4 20 20 3 3 15 15 3 3 14 14 13 13 30 30 13 13 31 31 1 1 14 14 15 15 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 12 12 13 13 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 7 6 7 23 24 25 23 24 25 26 27 28 26 27 28 5 29 14 15 8 19 8 19 9 20 9 20 6 21 6 21 7 22 7 22 3 29 3 29 5 21 5 21 5 22 5 22 16 30 16 30 17 31 17 31 1 18 1 18 18 32 18 32 17 33 17 33 16 33 16 0.1963 -179.8589 -179.6864 0.2584 -60.8189 179.7127 60.2688 119.0645 -0.4039 -119.8478 179.8022 60.3817 -60.7732 -0.081 -119.5015 119.3436 -175.4558 6.0552 36.0784 -146.9427 179.9463 -0.0281 -0.0003 180.0253 -179.9333 0.0439 0.0133 -180.0095 0.067 -179.9637 -179.7087 0.2606 -0.0535 179.9606 179.7179 -0.268 -178.2913 0.282 1.9427 -179.484 -0.0409 179.9897 179.9339 -0.0355 0.0143 179.9998 -179.9632 0.0224 178.045 0.2929 1.0952 -176.6569 -178.9419 1.3923 -1.8368 178.4974 -179.2461 0.1054 -1.4894 177.8621 1.3878 -179.2585 -178.9572 0.3965 178.7773 -0.2679 -0.5731 -179.6184 -0.1778 178.8614 -179.5361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 243.62689999999986 AuxInfo=1/0/N:10,11,17,18,15,8,9,6,7,14,12,5,16,13,4,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.061035 0.000000 5.163444 6.487472 0.000000 9.716748 1.417017 5.097834 0.000000 7.005658 4.243775 2.404638 2.831236 0.000000 9.116852 2.462173 4.834396 1.419117 2.433432 0.000000 9.080781 2.463168 4.263333 1.416894 2.433502 2.437373 0.000000 7.800495 3.727990 3.665641 2.436208 1.407656 1.388355 2.798234 0.000000 7.757927 3.729876 2.875420 2.436055 1.407386 2.799020 1.389518 2.421939 0.000000 11.938172 1.487620 7.484477 2.482134 5.125951 2.875626 3.776189 4.259947 4.910126 0.000000 11.903613 1.487594 7.125484 2.481897 5.126589 3.779999 2.872637 4.911998 4.259044 2.467402 0.000000 5.644640 5.713482 1.298340 4.301612 1.470621 3.767724 3.789505 2.484722 2.516519 6.554837 6.568034 0.000000 3.994018 7.897176 1.425009 6.500369 3.739277 6.133346 5.686191 4.871052 4.297185 8.856297 8.549671 2.386966 0.000000 2.691347 8.610935 2.474181 7.231575 4.462354 6.737592 6.523182 5.430003 5.162493 9.537603 9.382053 3.075109 1.408531 0.000000 4.507410 8.756700 2.429090 7.374309 4.723407 7.093306 6.474881 5.879059 5.119709 9.715553 9.272910 3.478530 1.410944 2.445275 0.000000 1.731002 9.997050 3.723494 8.612882 5.827355 8.103193 7.876733 6.775258 6.503585 10.916129 10.744040 4.409163 2.403217 1.393847 2.776415 0.000000 3.991168 10.126388 3.708993 8.737324 6.034577 8.401648 7.845442 7.140146 6.479575 11.073769 10.656804 4.704823 2.426412 2.813581 1.394021 2.400274 0.000000 2.694921 10.705401 4.233426 9.306899 6.519651 8.866138 8.482930 7.546191 7.093853 11.639350 11.347008 5.100392 2.811970 2.447373 2.430185 1.394516 1.401015 0.000000 9.797834 2.703987 5.778113 2.180437 3.411783 1.087353 3.429426 2.141586 3.886270 2.534317 4.139534 4.625820 7.011971 7.532611 7.987400 8.875105 9.261933 9.676510 0.000000 9.735254 2.709388 4.909847 2.180287 3.410536 3.430984 1.087525 3.885613 2.140364 4.137644 2.531197 4.655331 6.302215 7.185866 6.986425 8.501328 8.344746 9.040857 4.342293 0.000000 7.532142 4.601273 3.983327 3.420299 2.168006 2.143554 3.889324 1.091097 3.413963 4.885818 5.876891 2.692381 4.966016 5.355779 5.999186 6.627061 7.153292 7.443412 2.451984 4.976709 0.000000 7.441816 4.613524 2.565856 3.427918 2.164223 3.893941 2.155082 3.413415 1.094942 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5.2910 3.1214 -0.0081 297.2656 -37.5274 -47.9856 15.4533 -64.3788 -58.9199 58.6725 -13.6014 -25.9291 -14.7374 -10260.7768 -549.5348 -802.6683 327.0918 366.8546 94.7885 -102.8454 210.8779 -126.6872 -2094.4750 -2021.0727 -222.1465 -39.0004 84.6251 57.2378 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 0 0 0 243.62689999999986 AuxInfo=1/0/N:10,11,17,18,15,8,9,6,7,14,12,5,16,13,4,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.075094 0.000000 5.288218 6.552658 0.000000 9.716243 1.394065 5.182893 0.000000 6.954226 4.273353 2.438963 2.879292 0.000000 8.936900 2.464390 4.903351 1.434413 2.467271 0.000000 9.221342 2.466154 4.328508 1.438110 2.462270 2.458409 0.000000 7.579250 3.741261 3.716085 2.464058 1.423392 1.402373 2.817448 0.000000 7.915112 3.742531 2.930908 2.468416 1.425960 2.825069 1.398684 2.439804 0.000000 11.753386 1.469735 7.574918 2.481721 5.171323 2.874856 3.811048 4.277219 4.949955 0.000000 11.978839 1.470200 7.205699 2.483962 5.170419 3.810116 2.877579 4.947699 4.276204 2.541464 0.000000 5.592331 5.733196 1.316713 4.339138 1.459995 3.795256 3.805783 2.499799 2.524035 6.591653 6.599752 0.000000 4.123784 7.941120 1.415185 6.561534 3.743984 6.165860 5.740417 4.881555 4.342839 8.914036 8.617314 2.383435 0.000000 2.790251 8.609836 2.499626 7.225239 4.383728 6.621352 6.587250 5.267990 5.231348 9.442550 9.419014 2.969970 1.428792 0.000000 4.630505 8.881752 2.432878 7.534676 4.834583 7.280629 6.568501 6.055777 5.191182 9.943555 9.419764 3.589170 1.423870 2.457451 0.000000 1.833341 10.011274 3.757726 8.625214 5.773942 8.005309 7.960267 6.638029 6.589549 10.838089 10.805039 4.341996 2.439749 1.403813 2.797389 0.000000 4.108226 10.251146 3.730895 8.891123 6.128408 8.557745 7.956206 7.277112 6.570505 11.277683 10.815549 4.791769 2.458904 2.830896 1.408411 2.418220 0.000000 2.796103 10.785613 4.274057 9.400272 6.549285 8.901093 8.595482 7.552179 7.197713 11.708321 11.471870 5.120949 2.860328 2.469857 2.458800 1.408075 1.417027 0.000000 9.510698 2.721114 5.846244 2.199729 3.446579 1.093178 3.459165 2.156235 3.918058 2.526676 4.185695 4.655505 7.037545 7.366287 8.196293 8.721692 9.428555 9.686006 0.000000 9.987370 2.718313 4.977033 2.200701 3.442905 3.457307 1.093513 3.910818 2.152034 4.182426 2.524581 4.674578 6.369115 7.316318 7.048606 8.652856 8.443360 9.186328 4.378442 0.000000 7.143234 4.622530 4.025719 3.453121 2.181255 2.161125 3.915350 1.097903 3.437240 4.903463 5.922718 2.711291 4.959593 5.097153 6.203106 6.393104 7.297926 7.403108 2.467028 5.008718 0.000000 7.741117 4.635410 2.602590 3.465141 2.167332 3.920026 2.172700 3.425521 1.095132 5.933074 4.920466 2.726482 3.943364 5.004769 4.577697 6.278948 5.964119 6.721686 5.012876 2.486956 4.333207 0.000000 11.429865 2.143703 7.630042 2.820815 5.218088 2.868178 4.181266 4.199002 5.178301 1.108630 3.281732 6.574905 8.911089 9.282369 10.046917 10.666085 11.334832 11.639026 2.326223 4.675588 4.687152 6.196971 0.000000 12.818456 2.109499 8.556459 3.386080 6.186813 3.959696 4.575610 5.360726 5.826003 1.100979 2.574708 7.625718 9.918002 10.485534 10.909271 11.885233 12.262177 12.733619 3.614484 4.730278 6.004435 6.743491 1.786682 0.000000 11.742290 2.142909 7.617787 2.816170 5.212155 2.862644 4.176397 4.192966 5.172646 1.108573 3.285811 6.570452 8.920234 9.449498 9.926725 10.822427 11.240708 11.672444 2.321986 4.671678 4.681268 6.191358 1.793834 1.786762 0.000000 12.990648 2.109219 8.284605 3.387065 6.185906 4.573571 3.962240 5.824017 5.359865 2.573843 1.101023 7.631335 9.695378 10.466800 10.512685 11.859055 11.908267 12.551527 4.732550 3.612705 6.730545 6.021472 3.342495 2.130558 3.350619 0.000000 11.765790 2.143741 7.075930 2.820378 5.211574 4.176270 2.867901 5.170118 4.192877 3.284019 1.108348 6.581445 8.462849 9.241580 9.264686 10.610940 10.642165 11.279774 4.674641 2.324172 6.183074 4.701394 3.757102 3.349720 4.166412 1.786464 0.000000 12.082577 2.144298 7.075101 2.823619 5.217559 4.181618 2.870170 5.176355 4.196933 3.283552 1.108490 6.589527 8.485138 9.422294 9.146616 10.781100 10.554453 11.327207 4.680110 2.322821 6.189860 4.704576 4.164422 3.344559 3.761737 1.786408 1.793681 0.000000 5.063499 6.282833 2.122841 4.912633 2.184341 4.066781 4.646117 2.666080 3.487574 6.940621 7.308689 1.112454 2.653149 2.761723 3.939734 4.057607 4.931471 5.003811 4.727601 5.601874 2.403469 3.821267 6.818406 8.018301 6.816263 8.287680 7.359792 7.370519 0.000000 2.909737 8.170064 2.768246 6.810078 4.074828 6.087698 6.338789 4.748859 5.070126 8.894881 9.074744 2.791791 2.198129 1.094370 3.455514 2.173496 3.924634 3.454140 6.745663 7.150066 4.472368 5.037616 8.626220 9.949870 8.927864 10.083579 8.893934 9.199477 2.374971 0.000000 5.724116 8.626924 2.618997 7.336234 4.851250 7.255911 6.261563 6.149154 4.953061 9.770344 9.034767 3.829512 2.166596 3.439613 1.094030 3.891173 2.187267 3.456343 8.225311 6.616577 6.449505 4.216748 9.987890 10.682843 9.755516 10.126442 8.899331 8.649597 4.392136 4.349701 0.000000 4.968237 11.018152 4.604270 9.683556 6.998209 9.430755 8.679300 8.187506 7.321720 12.092971 11.499791 5.722637 3.449907 3.926233 2.172647 3.412202 1.095342 2.172479 10.326392 9.082289 8.254787 6.630166 12.214236 13.051546 12.043292 12.594668 11.329530 11.157349 5.924110 5.019884 2.523415 0.000000 2.924823 11.873845 5.367233 10.487378 7.631259 9.963417 9.687259 8.603386 8.289681 12.782527 12.563207 6.195514 3.953543 3.455545 3.454814 2.180771 2.195210 1.093290 10.724936 10.269622 8.404357 7.799816 12.694300 13.813249 12.736158 13.643116 12.360579 12.416590 6.017879 4.348315 4.369990 2.520739 0.000000 1.1351463 0.1117465 0.1038787 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= 203 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 51143 LenC2= 8251 LenP2D= 26434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.36D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1148.82087714254 -1148.90217398358 -0.081296841039 -1149.05882990708 -0.156655923500 -1148.65860434743 0.400225559649 -1149.05894135309 -0.400337005658 -1149.10694370061 -0.048002347520 -1149.10742399777 -0.000480297161 -1149.10753597363 -0.000111975855 -1149.10754213509 -0.000006161456 -1149.10754619451 -0.000004059420 -1149.10769158670 -0.000145392194 -1149.10769175607 -0.000000169368 -1149.10769166364 0.000000092429 -1149.10769184445 -0.000000180813 -1149.10769186624 -0.000000021785 -1149.10769186658 -0.000000000344 -1149.10769186662 -0.000000000041 -1149.10769186661 0.000000000014 -1149.10769187 18 1.144892418615e+03 -5.151489265472e+03 1.628981310562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29113180e+00 -6.49046299e-01 -2.12394805e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 7 7 6 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 1 1 1 1 -0.023648649 0.029441646 0.024738582 0.008784947 -0.019151692 -0.005147532 -0.016707120 -0.004198730 -0.005449816 0.015672898 0.010538878 0.003466601 -0.015954542 -0.001209598 0.006570360 0.006262375 -0.001220476 0.003680631 -0.000282584 0.000520405 -0.005877043 -0.002367689 -0.001427737 0.005342638 -0.003730526 0.000731062 -0.011444359 -0.002309135 0.013773038 0.003946192 -0.002848930 0.013980673 0.002085187 0.017824718 0.003353171 0.001018961 0.018976129 0.001039029 -0.004090567 0.004185288 -0.000322540 0.000891072 0.003983935 -0.003484646 -0.005254924 0.010940494 -0.014642205 -0.010815714 -0.004505722 -0.007994849 -0.004186758 -0.007843959 -0.002926302 -0.002118365 0.000671314 -0.000913695 0.002801839 0.000076831 0.000210391 -0.002939811 -0.002322351 -0.000901478 0.003604078 -0.001642671 -0.000545642 0.001414869 0.002623835 -0.000774132 -0.001577089 -0.000246369 0.000460691 -0.001681610 -0.001298203 -0.006113128 -0.001165307 0.000226494 -0.000203100 0.001852012 0.002782476 -0.001223054 0.000456814 -0.001212771 -0.006115214 -0.000982199 -0.005389367 -0.001387213 0.001970254 0.002214718 0.002996654 0.001544947 0.002787486 -0.000686611 -0.001521894 -0.001738002 -0.002413627 -0.001507224 -0.003965348 0.000810032 0.000375176 0.029441646 0.007679926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.12149901313 -1149.12150496505 -0.000005951921 -1149.12150478906 0.000000175984 -1149.12150501167 -0.000000222605 -1149.12150502065 -0.000000008983 -1149.12150502261 -0.000000001959 -1149.12150502276 -0.000000000152 -1149.12150502283 -0.000000000066 -1149.12150502280 0.000000000029 -1149.12150502 9 1.144264185833e+03 -5.129336100815e+03 1.618304401698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.91727 0.04398 0.22571 0.25521 1.17442 0.81406 0.76974 0.36190 0.85563 0.83885 0.87471 -0.06248 0.09023 -0.00307 1.17433 0.81404 0.74925 0.52724 0.90390 0.85929 0.86730 0.00113 0.22303 0.20367 1.17439 0.81407 0.75324 0.55082 0.91599 0.82446 0.87271 0.06078 0.22450 0.20142 1.17453 0.81392 0.75087 0.65666 0.91392 0.81359 0.79653 -0.04205 0.13598 0.05778 1.17442 0.81416 0.75720 0.51128 0.92322 0.81669 0.86331 -0.00086 0.19094 0.13303 1.17437 0.81412 0.75178 0.53237 0.94254 0.82183 0.85470 0.16321 0.14235 0.07100 0.51783 0.24345 0.51772 0.24358 0.51551 0.26052 0.51130 0.21791 0.51048 0.25133 0.51319 0.26734 0.51049 0.25118 0.51319 0.26788 0.51052 0.25000 0.51051 0.25045 0.51418 0.26976 0.51090 0.22213 0.51264 0.23320 0.51521 0.25486 0.51170 0.23368 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 31 32 33 Cl N N C 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 H H H H -0.083258 -0.149146 -0.095470 0.410429 0.464949 -0.360256 -0.336507 -0.396096 -0.403080 -0.645698 -0.646198 -0.394072 0.286019 -0.323190 -0.392377 -0.071733 -0.183407 -0.268276 0.238723 0.238697 0.223972 0.270786 0.238192 0.219477 0.238329 0.218925 0.239475 0.239040 0.216068 0.266971 0.254157 0.229930 0.254625 0.00000 2.81369531e+00 -2.66537125e-01 -1.72114500e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1517 -0.6775 -0.4375 7.1970 -82.4018 -118.1507 -106.9367 8.7861 7.0172 1.0657 20.0946 -15.6543 -4.4403 8.7861 7.0172 1.0657 339.6926 -6.5292 -72.3100 22.8609 -30.8646 -80.0620 62.0995 -8.8430 -28.8359 -7.8965 -9935.9618 -412.2251 -1051.6472 348.5883 593.7676 26.4658 -153.8578 354.8885 -150.2999 -2092.5433 -2071.8723 -241.1693 -37.1001 128.7158 41.4675 0 -1149.121505 4.475E-9 4.577E-5 14.9398387,-11.6386025,-3.3012363,6.5322189,5.2171448,0.7923108 C01 [X(C15H15Cl1N2)] 2.8136953 -0.2665371 -0.1721145 @ -0.000052423 0.000057126 0.000082497 0.000007312 -0.000032981 -0.000014688 -0.000071693 0.000022328 0.000014791 0.000001307 0.000055466 0.000025485 -0.000022436 -0.000001823 0.000020506 -0.000033003 0.000000353 -0.000005940 -0.000063601 -0.000005681 0.000001210 0.000019890 -0.000009894 -0.000025806 0.000057829 0.000002750 -0.000010910 0.000019663 -0.000031305 0.000016796 0.000010352 -0.000024178 -0.000017494 0.000033542 0.000005227 0.000044177 0.000078350 -0.000068115 -0.000102196 -0.000113578 0.000086960 0.000130997 -0.000004545 0.000026710 0.000037203 0.000170983 -0.000145062 -0.000199184 0.000025738 -0.000002092 -0.000001186 -0.000074348 0.000042860 0.000057023 0.000001224 -0.000011272 -0.000003148 0.000011909 -0.000017630 0.000001979 0.000007279 -0.000000514 -0.000002113 -0.000000985 0.000001118 0.000002271 -0.000000464 0.000018929 0.000018843 -0.000005278 -0.000002855 -0.000001409 -0.000004534 0.000017553 -0.000008806 -0.000004600 0.000012956 0.000001229 -0.000013544 0.000014458 -0.000009483 0.000005255 0.000015520 0.000008119 -0.000001692 -0.000003501 -0.000024394 0.000008327 -0.000012348 -0.000022219 -0.000015238 -0.000007140 -0.000003410 0.000003935 0.000003111 -0.000003549 0.000019065 -0.000007034 -0.000007192 243.62689999999986 AuxInfo=1/0/N:10,11,17,18,15,8,9,6,7,14,12,5,16,13,4,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000292663 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.62689999999986 0 1 AuxInfo=1/0/N:10,11,17,18,15,8,9,6,7,14,12,5,16,13,4,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-839.inp" -scrdir="/scratch/" chk=000292663-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 000292663 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 35 14 14 12 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 1 1 1 1 34.9688527 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000207 0.000050 0.022446 0.009041 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.485253e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.6460033171 218 504 218 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 0 0 243.62689999999986 AuxInfo=1/0/N:10,11,17,18,15,8,9,6,7,14,12,5,16,13,4,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.075095 0.000000 5.288218 6.552658 0.000000 9.716243 1.394066 5.182893 0.000000 6.954226 4.273354 2.438963 2.879292 0.000000 8.936900 2.464391 4.903351 1.434413 2.467271 0.000000 9.221341 2.466155 4.328508 1.438110 2.462270 2.458409 0.000000 7.579250 3.741261 3.716085 2.464058 1.423392 1.402373 2.817449 0.000000 7.915112 3.742531 2.930908 2.468416 1.425960 2.825068 1.398685 2.439804 0.000000 11.753386 1.469735 7.574918 2.481721 5.171323 2.874856 3.811049 4.277218 4.949955 0.000000 11.978838 1.470199 7.205699 2.483962 5.170419 3.810116 2.877579 4.947698 4.276204 2.541464 0.000000 5.592330 5.733196 1.316713 4.339138 1.459995 3.795256 3.805783 2.499799 2.524034 6.591652 6.599752 0.000000 4.123784 7.941120 1.415184 6.561533 3.743983 6.165860 5.740416 4.881555 4.342839 8.914035 8.617313 2.383435 0.000000 2.790250 8.609836 2.499626 7.225240 4.383728 6.621352 6.587251 5.267990 5.231348 9.442550 9.419014 2.969970 1.428793 0.000000 4.630505 8.881752 2.432878 7.534676 4.834582 7.280629 6.568500 6.055777 5.191181 9.943554 9.419763 3.589170 1.423870 2.457451 0.000000 1.833341 10.011274 3.757726 8.625214 5.773941 8.005309 7.960267 6.638029 6.589548 10.838088 10.805038 4.341996 2.439749 1.403812 2.797390 0.000000 4.108226 10.251146 3.730894 8.891123 6.128407 8.557745 7.956205 7.277113 6.570504 11.277682 10.815549 4.791769 2.458904 2.830896 1.408412 2.418220 0.000000 2.796103 10.785614 4.274058 9.400272 6.549286 8.901094 8.595482 7.552180 7.197713 11.708321 11.471870 5.120949 2.860329 2.469858 2.458800 1.408077 1.417026 0.000000 9.510698 2.721114 5.846244 2.199728 3.446579 1.093178 3.459165 2.156235 3.918058 2.526676 4.185695 4.655504 7.037544 7.366286 8.196292 8.721692 9.428555 9.686006 0.000000 9.987370 2.718314 4.977034 2.200702 3.442905 3.457307 1.093513 3.910819 2.152035 4.182426 2.524581 4.674579 6.369115 7.316319 7.048605 8.652855 8.443360 9.186328 4.378442 0.000000 7.143234 4.622531 4.025719 3.453121 2.181255 2.161125 3.915350 1.097904 3.437240 4.903463 5.922718 2.711291 4.959594 5.097153 6.203106 6.393104 7.297926 7.403109 2.467028 5.008718 0.000000 7.741117 4.635411 2.602590 3.465141 2.167332 3.920026 2.172700 3.425522 1.095132 5.933074 4.920466 2.726483 3.943364 5.004770 4.577697 6.278948 5.964119 6.721687 5.012875 2.486956 4.333208 0.000000 11.429865 2.143703 7.630042 2.820815 5.218088 2.868178 4.181266 4.199002 5.178301 1.108631 3.281732 6.574905 8.911089 9.282369 10.046917 10.666084 11.334832 11.639026 2.326223 4.675589 4.687152 6.196972 0.000000 12.818456 2.109499 8.556459 3.386080 6.186814 3.959697 4.575610 5.360726 5.826004 1.100979 2.574708 7.625718 9.918002 10.485535 10.909271 11.885233 12.262177 12.733620 3.614485 4.730279 6.004435 6.743491 1.786683 0.000000 11.742290 2.142909 7.617787 2.816170 5.212155 2.862645 4.176397 4.192966 5.172646 1.108573 3.285811 6.570452 8.920234 9.449498 9.926724 10.822427 11.240707 11.672444 2.321987 4.671679 4.681268 6.191358 1.793835 1.786762 0.000000 12.990648 2.109218 8.284605 3.387065 6.185907 4.573571 3.962240 5.824017 5.359866 2.573843 1.101023 7.631335 9.695378 10.466801 10.512685 11.859055 11.908267 12.551527 4.732550 3.612705 6.730545 6.021472 3.342496 2.130558 3.350619 0.000000 11.765790 2.143740 7.075930 2.820378 5.211574 4.176269 2.867901 5.170117 4.192878 3.284018 1.108347 6.581445 8.462849 9.241581 9.264685 10.610939 10.642165 11.279774 4.674640 2.324172 6.183074 4.701394 3.757102 3.349719 4.166412 1.786463 0.000000 12.082577 2.144297 7.075101 2.823619 5.217559 4.181618 2.870171 5.176355 4.196933 3.283553 1.108490 6.589528 8.485138 9.422294 9.146615 10.781100 10.554453 11.327207 4.680110 2.322821 6.189860 4.704576 4.164423 3.344559 3.761737 1.786408 1.793681 0.000000 5.063499 6.282833 2.122841 4.912632 2.184341 4.066781 4.646117 2.666080 3.487574 6.940620 7.308688 1.112454 2.653149 2.761723 3.939735 4.057607 4.931472 5.003812 4.727600 5.601874 2.403469 3.821268 6.818406 8.018301 6.816263 8.287680 7.359792 7.370519 0.000000 2.909737 8.170065 2.768247 6.810078 4.074829 6.087698 6.338789 4.748860 5.070126 8.894881 9.074744 2.791791 2.198130 1.094371 3.455515 2.173495 3.924635 3.454141 6.745663 7.150067 4.472369 5.037617 8.626220 9.949871 8.927864 10.083580 8.893934 9.199478 2.374972 0.000000 5.724115 8.626924 2.618997 7.336234 4.851249 7.255910 6.261562 6.149155 4.953061 9.770344 9.034766 3.829512 2.166595 3.439613 1.094030 3.891174 2.187267 3.456343 8.225311 6.616576 6.449505 4.216748 9.987890 10.682843 9.755515 10.126442 8.899331 8.649597 4.392136 4.349702 0.000000 4.968237 11.018153 4.604270 9.683556 6.998210 9.430755 8.679301 8.187507 7.321720 12.092971 11.499791 5.722638 3.449908 3.926234 2.172648 3.412202 1.095342 2.172479 10.326392 9.082290 8.254788 6.630167 12.214237 13.051547 12.043293 12.594668 11.329530 11.157349 5.924111 5.019885 2.523416 0.000000 2.924823 11.873845 5.367233 10.487378 7.631259 9.963417 9.687259 8.603386 8.289681 12.782527 12.563207 6.195515 3.953544 3.455545 3.454815 2.180772 2.195210 1.093290 10.724936 10.269622 8.404357 7.799817 12.694301 13.813250 12.736159 13.643116 12.360579 12.416590 6.017880 4.348315 4.369990 2.520739 0.000000 C15H15ClN2 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 0 0 0 243.62689999999986 AuxInfo=1/0/N:10,11,17,18,15,8,9,6,7,14,12,5,16,13,4,1,3,2/E:(1,2)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2/rA:33ClNN2C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s2;;s4;s4;s5s6;s5s7;s2;s2;s3s5;s3;s13;s13;s1s14;s15;s16s17;s6;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1351463 0.1117465 0.1038787 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= 10153 NPrTT= 51143 LenC2= 8251 LenP2D= 26434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.36D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1148.85042559610 -1148.91158767656 -0.061162080462 -1149.04294734570 -0.131359669140 -1148.43482339178 0.608123953920 -1149.04583359193 -0.611010200156 -1149.11958280843 -0.073749216498 -1149.12122278209 -0.001639973655 -1149.12136562312 -0.000142841030 -1149.12142177964 -0.000056156527 -1149.12143196690 -0.000010187253 -1149.12145770643 -0.000025739539 -1149.12145771512 -0.000000008690 -1149.12145788348 -0.000000168356 -1149.12145797204 -0.000000088558 -1149.12145798891 -0.000000016873 -1149.12145798970 -0.000000000789 -1149.12145798979 -0.000000000091 -1149.12145798980 -0.000000000013 -1149.12145799 18 1.144264271213e+03 -5.129335927225e+03 1.618304194705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185784. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.69D+03 3.72D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 3.69D+02 5.03D+00. 99 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 1.49D+00 1.59D-01. 99 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 6.37D-04 2.43D-03. 73 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.11D-07 2.61D-05. 12 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 9.33D-12 2.45D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.87D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.254 -16.171 180.156 7.376 4.134 94.101 825.053 -50.984 373.058 16.476 14.337 153.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1823.100S Mon Apr 9 21:23:40 2018 -100.69177 -14.03876 -13.99057 -9.95976 -9.95681 -9.94213 -9.94178 -9.94057 -9.94006 -9.91122 -9.91023 -9.90967 -9.90942 -9.90623 -9.90554 -9.90527 -9.90449 -9.90101 -9.17080 -6.99645 -6.98289 -6.98260 -0.88134 -0.85037 -0.79514 -0.77310 -0.74525 -0.70015 -0.68854 -0.67222 -0.66624 -0.66042 -0.62272 -0.57530 -0.55352 -0.54323 -0.52641 -0.50203 -0.48284 -0.46802 -0.44796 -0.43232 -0.42734 -0.42461 -0.41055 -0.40451 -0.39003 -0.38123 -0.37738 -0.37715 -0.37381 -0.36677 -0.35184 -0.35091 -0.33793 -0.33237 -0.32490 -0.31564 -0.30249 -0.29825 -0.27972 -0.25971 -0.25526 -0.22964 -0.22560 -0.21570 -0.19124 -0.17071 -0.08169 -0.03812 -0.03722 -0.02126 -0.00727 0.01924 0.05839 0.07153 0.08425 0.09265 0.10225 0.11016 0.11391 0.12199 0.12488 0.13017 0.13027 0.13900 0.14355 0.15232 0.15265 0.15754 0.17165 0.17343 0.18636 0.19502 0.20471 0.20641 0.21435 0.21876 0.22971 0.23427 0.24826 0.26558 0.27117 0.27674 0.28466 0.29382 0.30015 0.31092 0.31335 0.31463 0.32275 0.33687 0.33865 0.34067 0.34159 0.34524 0.35054 0.35446 0.36281 0.36895 0.37473 0.37721 0.38843 0.38925 0.39546 0.40324 0.40569 0.40814 0.41315 0.41875 0.42278 0.42807 0.43591 0.45126 0.45519 0.46390 0.47103 0.49060 0.49510 0.50345 0.51068 0.53917 0.54603 0.56685 0.57612 0.59525 0.60517 0.61650 0.63206 0.63454 0.64251 0.65663 0.66223 0.66971 0.68073 0.69886 0.70853 0.72341 0.75083 0.76117 0.77930 0.82097 0.83109 0.87483 0.89340 0.90415 0.91626 0.92823 0.93951 0.96872 0.97298 0.98530 1.00568 1.01072 1.04085 1.04350 1.04565 1.07775 1.08794 1.08858 1.09704 1.11404 1.11861 1.13286 1.15067 1.17920 1.23136 1.28362 1.28459 1.29963 1.31001 1.39365 1.45015 1.46320 1.52991 1.54323 5.88599 5.91828 5.92158 8.82087 22.26944 22.33790 22.51389 22.52875 22.53667 22.55741 22.55873 22.57486 22.60194 22.64160 22.67545 22.68466 22.74725 22.77235 22.78590 31.53757 31.57215 217.72267 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 31 32 33 Cl N N C 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 H H H H -0.083249 -0.149064 -0.095458 0.410453 0.464879 -0.360230 -0.336444 -0.396040 -0.403090 -0.645887 -0.646133 -0.393997 0.285946 -0.323171 -0.392420 -0.071721 -0.183396 -0.268304 0.238678 0.238683 0.223935 0.270793 0.238210 0.219534 0.238337 0.218916 0.239447 0.238993 0.216065 0.266991 0.254176 0.229930 0.254639 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 N N C C C C C C C C C C C C C C C -0.083249 -0.149064 -0.095458 0.410453 0.464879 -0.121552 -0.097761 -0.172105 -0.132297 0.050194 0.051223 -0.177932 0.285946 -0.056180 -0.138244 -0.071721 0.046533 -0.013665 0.00000 2.82139646e+00 8.20343629e-02 -2.23801019e-01 4.52253581e+02 -1.61709391e+01 1.80156030e+02 7.37589853e+00 4.13371376e+00 9.41007248e+01 -5.6035 -0.1376 -0.0025 -0.0019 -0.0014 3.8914 26.7108 34.0537 44.5590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6660 34.0533 44.5574 75.3772 85.9252 119.6488 122.9349 162.5086 179.8653 198.3488 211.7879 251.4078 253.5677 260.2910 326.9484 378.0821 379.8863 396.8686 428.4596 443.0027 461.8313 494.3665 513.2228 530.3988 574.7969 605.2681 632.1659 671.2893 685.0243 725.9140 741.7030 782.4305 808.4937 829.8039 837.9057 859.7283 875.3652 895.1914 940.0961 943.1673 972.2000 975.0481 980.2449 989.0031 994.6382 1055.7998 1062.7767 1085.6794 1105.9319 1111.1980 1127.9232 1161.4677 1165.4694 1178.7585 1198.1034 1257.2610 1261.0405 1281.2720 1317.6437 1356.5999 1361.4075 1368.6330 1391.5528 1417.8264 1429.8227 1450.1411 1457.1488 1461.9766 1464.8982 1476.9330 1492.7541 1506.0269 1532.8607 1549.2447 1553.1626 1580.5778 1613.5393 1634.6334 2934.2478 2946.6232 2953.8744 3014.7351 3018.0951 3100.0944 3110.1662 3115.7614 3140.4754 3146.2986 3158.3315 3166.7405 3166.9841 3170.4054 3178.5330 4.7685 4.3219 5.3777 2.3316 4.9560 2.0740 3.2913 2.2763 5.2752 1.1689 4.1834 3.2005 4.8967 3.2333 4.2315 11.2176 3.7305 3.7545 3.0120 3.1836 4.1124 4.1515 3.9586 2.5526 4.8650 5.8031 7.1436 7.0131 2.2097 4.8876 3.3412 1.4114 1.3135 1.6493 3.7060 2.4138 2.6951 1.5112 3.0469 1.3677 1.3371 2.7933 1.8823 1.4977 2.9033 1.5050 1.9980 1.5503 1.2383 1.3250 1.4902 1.3919 1.5461 1.7702 1.3288 2.8991 1.6759 1.3086 1.5409 2.7536 3.1728 3.7112 2.7056 3.4690 1.2494 2.7022 1.5039 1.8997 1.0402 1.0458 1.1077 1.1313 2.8080 7.0089 6.2072 6.3447 6.6308 6.4031 1.0857 1.0367 1.0391 1.0997 1.1026 1.0966 1.0945 1.0895 1.0873 1.0875 1.0920 1.0938 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