Gaussian 09 GINC-KIMIK2133 CBGUSER 000052941 EM64L-G09RevD.01 17-May-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 451.9681399999999 0 1 AuxInfo=1/0/N:11,12,17,18,10,6,7,15,16,13,14,8,9,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:27IIN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3s6;s3s7;s6s7;s6;s7;s1s8;s2s9;s4s13;s5s14;s11s15;s12s16;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8561.inp" -scrdir="/scratch/" chk=000052941.chk nprocshared=8 mem=31GB #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 000052941 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 27 127 127 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 12 12 13 14 15 16 17 18 13 14 8 9 15 24 25 16 26 27 8 10 11 9 10 12 13 14 19 17 20 18 21 15 16 17 18 22 23 2.1353 2.1363 1.347 1.3471 1.4137 1.0113 1.0113 1.4139 1.0113 1.0113 1.405 1.3985 1.4059 1.4051 1.3985 1.4058 1.3924 1.3924 1.0893 1.3917 1.0877 1.3917 1.0877 1.3971 1.3969 1.389 1.389 1.0868 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 15 15 24 16 16 26 8 8 10 9 9 10 3 3 6 3 3 7 6 6 7 6 6 17 7 7 18 1 1 8 2 2 9 4 4 13 5 5 14 11 11 15 12 12 16 3 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 9 24 25 25 26 27 27 10 11 11 10 12 12 6 13 13 7 14 14 7 19 19 17 20 20 18 21 21 8 15 15 9 16 16 13 17 17 14 18 18 15 22 22 16 23 23 120.0866 119.6673 120.3017 120.0309 119.6651 120.2938 120.0397 117.7765 120.4498 121.7737 117.7715 120.4475 121.7809 121.8963 120.0588 118.0448 121.8958 120.0608 118.0434 120.5732 119.7127 119.7141 120.3761 120.6052 119.0186 120.3777 120.6072 119.0151 119.302 119.0342 121.6638 119.2753 119.0628 121.6619 122.2491 117.7921 119.9588 122.2038 117.834 119.9622 119.5067 119.3331 121.1602 119.5073 119.3412 121.1515 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 24 24 25 25 26 26 27 27 10 10 11 11 8 8 11 11 8 8 10 10 10 10 12 12 9 9 12 12 9 9 10 10 3 3 6 6 3 3 7 7 6 6 20 20 7 7 21 21 1 1 8 8 2 2 9 9 4 4 13 13 5 5 14 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 9 9 15 15 15 15 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 6 13 7 14 13 17 13 17 14 18 14 18 3 13 3 13 7 19 7 19 17 20 17 20 3 14 3 14 6 19 6 19 18 21 18 21 1 15 1 15 2 16 2 16 15 22 15 22 16 23 16 23 4 17 4 17 5 18 5 18 11 22 11 22 12 23 12 23 0.0101 -179.9902 -0.0103 179.9998 -0.0473 179.948 -179.9473 0.048 0.2473 -179.8278 179.8192 -0.2558 -0.0003 180.0 179.9904 -0.0093 -0.0094 -179.9986 -180.0 0.0109 0.0095 -179.9953 179.9999 -0.0049 0.0007 179.9907 -179.9854 0.0046 0.0092 179.9984 179.9951 -0.0157 -0.0047 -179.9986 -179.9903 0.0159 0.0603 -179.9951 -179.94 0.0046 0.0439 179.9903 -179.9463 0.0001 -0.0047 -179.9987 180.0 0.006 0.0 -179.9772 179.9939 0.0167 -0.06 179.9448 179.9952 0.0 -0.1349 179.9417 179.9185 -0.0048 -179.9954 -0.0016 0.0 179.9938 -179.9219 0.0548 0.0047 179.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 7750 NPrTT= 39156 LenC2= 7101 LenP2D= 23893. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 2.74D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01508 0.01509 0.01511 0.01511 0.01965 0.01965 0.02059 0.02061 0.02071 0.02074 0.02106 0.02108 0.02108 0.02132 0.02136 0.02155 0.02157 0.02162 0.02169 0.02198 0.02201 0.02216 0.02217 0.02310 0.12632 0.12845 0.13919 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16041 0.22497 0.22510 0.22713 0.23587 0.24496 0.24925 0.25000 0.25000 0.25000 0.25000 0.25000 0.25070 0.25886 0.34879 0.35074 0.35076 0.35191 0.35210 0.38410 0.40007 0.42038 0.42130 0.42785 0.43413 0.44163 0.44827 0.45198 0.45370 0.45492 0.45752 0.45754 0.45762 0.45785 0.45847 0.46408 0.46956 0.47089 0.49890 0.54904 0.55992 RFO step: Lambda=-5.83062662D-05 EMin= 1.50831657D-02 1 2 3 0.00213336 0.00000570 0.00000000 0.00000394 0.00000053 0.00000053 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 4.05303 4.05301 2.58328 2.58326 2.61824 1.92709 1.91974 2.61822 1.92709 1.91974 2.77267 2.67146 2.71316 2.77272 2.67147 2.71314 2.71276 2.71275 2.07352 2.61802 2.07190 2.61803 2.07191 2.66935 2.66933 2.73744 2.73742 2.07227 2.07226 2.09023 2.09294 2.10336 2.08689 2.09289 2.10336 2.08692 2.05310 2.08523 2.14485 2.05310 2.08523 2.14485 2.12914 2.09596 2.05809 2.12912 2.09602 2.05804 2.11167 2.08575 2.08576 2.10864 2.08113 2.09341 2.10865 2.08113 2.09340 2.06033 2.09609 2.12676 2.06029 2.09608 2.12681 2.14089 2.06864 2.07365 2.14086 2.06868 2.07364 2.11400 2.09914 2.07004 2.11399 2.09914 2.07005 0.00004 3.14159 0.00001 -3.14157 -0.00015 3.14158 -3.14127 0.00045 0.00119 -3.14049 3.13931 -0.00237 -0.00007 3.14157 3.14150 -0.00005 0.00004 -3.14159 -3.14153 0.00002 -0.00007 3.14155 3.14151 -0.00006 -0.00004 3.14154 -3.14156 0.00002 0.00001 -3.14154 3.14153 -0.00002 -0.00010 3.14146 3.14157 -0.00005 0.00006 -3.14141 -3.14158 0.00014 0.00021 -3.14142 -3.14137 0.00018 0.00009 -3.14157 -3.14153 0.00000 -0.00002 -3.14157 -3.14158 0.00005 0.00013 -3.14159 -3.14158 -0.00012 -0.00043 3.14125 3.14121 -0.00030 3.14148 -0.00006 0.00001 -3.14152 -3.14129 0.00026 0.00022 -3.14141 0.00060 0.00060 -0.00044 -0.00044 0.00008 -0.00001 -0.00005 0.00009 -0.00001 -0.00005 -0.00056 -0.00086 -0.00019 -0.00056 -0.00086 -0.00019 -0.00007 -0.00007 0.00005 -0.00126 -0.00002 -0.00126 -0.00002 -0.00063 -0.00062 0.00092 0.00092 -0.00008 -0.00008 0.00021 0.00002 0.00052 -0.00054 0.00003 0.00051 -0.00054 -0.00010 -0.00029 0.00039 -0.00010 -0.00029 0.00039 -0.00019 0.00018 0.00001 -0.00019 0.00017 0.00002 0.00038 -0.00019 -0.00019 0.00042 -0.00059 0.00018 0.00041 -0.00059 0.00018 -0.00018 -0.00025 0.00043 -0.00018 -0.00024 0.00042 0.00091 -0.00023 -0.00068 0.00092 -0.00024 -0.00068 0.00011 0.00067 -0.00078 0.00012 0.00067 -0.00078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00076 -0.00080 -0.00030 -0.00031 -0.00263 0.00031 0.00013 -0.00264 0.00031 0.00013 0.00191 -0.00066 0.00097 0.00190 -0.00067 0.00097 0.00099 0.00099 0.00037 -0.00177 0.00034 -0.00177 0.00034 -0.00079 -0.00079 0.00239 0.00240 0.00061 0.00061 -0.00137 0.00000 0.00095 -0.00095 0.00002 0.00094 -0.00096 -0.00050 -0.00115 0.00165 -0.00049 -0.00115 0.00164 0.00097 -0.00083 -0.00014 0.00097 -0.00084 -0.00013 0.00042 -0.00021 -0.00021 0.00083 -0.00180 0.00098 0.00082 -0.00180 0.00099 -0.00094 -0.00008 0.00102 -0.00090 -0.00010 0.00100 0.00038 0.00089 -0.00127 0.00039 0.00088 -0.00127 0.00072 0.00241 -0.00313 0.00073 0.00240 -0.00312 -0.00001 -0.00002 0.00002 0.00000 0.00008 0.00010 -0.00007 -0.00005 -0.00037 -0.00025 0.00013 0.00025 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00010 0.00000 -0.00010 0.00000 -0.00006 0.00003 -0.00007 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00012 0.00010 0.00001 -0.00001 0.00020 0.00007 0.00011 -0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00011 -0.00007 0.00001 0.00005 0.00611 0.00619 -0.00038 -0.00037 0.00180 -0.00014 -0.00017 0.00182 -0.00015 -0.00017 -0.00204 -0.00149 -0.00090 -0.00206 -0.00150 -0.00089 -0.00028 -0.00028 -0.00001 -0.00187 -0.00020 -0.00188 -0.00020 -0.00066 -0.00064 0.00128 0.00128 -0.00057 -0.00057 0.00211 0.00021 0.00300 -0.00320 0.00023 0.00299 -0.00322 -0.00017 -0.00082 0.00099 -0.00018 -0.00082 0.00100 -0.00156 0.00149 0.00007 -0.00155 0.00146 0.00009 0.00135 -0.00067 -0.00068 0.00124 -0.00250 0.00125 0.00124 -0.00250 0.00125 -0.00039 -0.00101 0.00140 -0.00040 -0.00097 0.00137 0.00386 -0.00174 -0.00212 0.00389 -0.00178 -0.00212 0.00023 0.00322 -0.00345 0.00023 0.00323 -0.00346 -0.00004 0.00003 -0.00003 0.00004 0.00002 -0.00013 -0.00008 -0.00023 -0.00045 -0.00068 0.00113 0.00090 0.00009 0.00002 0.00008 0.00001 -0.00006 0.00000 -0.00005 0.00001 0.00011 0.00005 0.00010 0.00004 0.00006 -0.00001 0.00000 -0.00007 -0.00001 -0.00007 0.00005 -0.00001 0.00006 0.00012 0.00000 0.00006 0.00002 -0.00020 0.00009 -0.00013 -0.00013 -0.00013 -0.00006 -0.00006 -0.00011 -0.00004 -0.00004 0.00002 0.00008 0.00010 0.00001 0.00003 -0.00024 -0.00009 -0.00001 0.00014 -0.00004 0.00019 -0.00004 0.00019 0.00013 0.00006 -0.00002 -0.00008 0.00002 0.00000 -0.00020 -0.00022 0.00535 0.00539 -0.00068 -0.00067 -0.00083 0.00017 -0.00004 -0.00082 0.00016 -0.00004 -0.00013 -0.00216 0.00007 -0.00016 -0.00217 0.00008 0.00071 0.00071 0.00036 -0.00365 0.00014 -0.00365 0.00014 -0.00145 -0.00142 0.00366 0.00368 0.00004 0.00005 0.00074 0.00021 0.00394 -0.00415 0.00025 0.00394 -0.00418 -0.00067 -0.00197 0.00264 -0.00067 -0.00197 0.00264 -0.00059 0.00067 -0.00007 -0.00058 0.00062 -0.00003 0.00177 -0.00088 -0.00089 0.00207 -0.00430 0.00223 0.00206 -0.00430 0.00224 -0.00133 -0.00108 0.00242 -0.00130 -0.00107 0.00238 0.00424 -0.00085 -0.00339 0.00428 -0.00090 -0.00339 0.00095 0.00564 -0.00658 0.00096 0.00563 -0.00658 -0.00006 0.00001 -0.00002 0.00004 0.00010 -0.00003 -0.00015 -0.00028 -0.00082 -0.00093 0.00126 0.00115 0.00009 0.00002 0.00009 0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00009 0.00004 0.00010 0.00004 0.00006 0.00000 -0.00002 -0.00007 -0.00002 -0.00006 0.00005 0.00001 0.00006 0.00011 -0.00002 0.00003 -0.00008 -0.00020 -0.00001 -0.00013 -0.00019 -0.00010 -0.00013 -0.00004 -0.00010 -0.00004 -0.00004 0.00001 0.00008 0.00006 0.00002 0.00001 -0.00012 0.00001 0.00000 0.00013 0.00016 0.00026 0.00007 0.00017 0.00011 0.00006 -0.00002 -0.00007 -0.00009 -0.00007 -0.00019 -0.00017 4.05838 4.05840 2.58260 2.58259 2.61741 1.92725 1.91970 2.61740 1.92726 1.91970 2.77254 2.66931 2.71322 2.77256 2.66930 2.71322 2.71347 2.71346 2.07388 2.61438 2.07205 2.61438 2.07205 2.66789 2.66791 2.74110 2.74110 2.07231 2.07231 2.09098 2.09315 2.10730 2.08274 2.09314 2.10730 2.08274 2.05244 2.08326 2.14749 2.05243 2.08326 2.14749 2.12854 2.09663 2.05802 2.12854 2.09663 2.05801 2.11345 2.08487 2.08487 2.11071 2.07683 2.09564 2.11071 2.07683 2.09564 2.05900 2.09501 2.12918 2.05899 2.09501 2.12918 2.14513 2.06780 2.07026 2.14514 2.06779 2.07026 2.11495 2.10478 2.06346 2.11495 2.10477 2.06347 -0.00001 -3.14158 0.00000 -3.14153 -0.00005 3.14155 -3.14142 0.00017 0.00037 -3.14142 3.14057 -0.00122 0.00002 3.14158 3.14159 -0.00003 0.00000 3.14159 -3.14158 0.00002 0.00003 3.14159 -3.14158 -0.00002 0.00002 3.14154 -3.14158 -0.00005 -0.00001 3.14158 3.14158 -0.00001 -0.00004 3.14157 3.14155 -0.00002 -0.00002 3.14157 -3.14159 0.00001 0.00003 -3.14152 -3.14150 0.00014 -0.00001 3.14157 -3.14157 0.00001 0.00006 -3.14151 -3.14156 0.00006 0.00001 -3.14158 -3.14158 0.00001 -0.00027 3.14151 3.14127 -0.00012 3.14158 0.00000 -0.00001 3.14159 -3.14138 0.00019 0.00003 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001265 0.000350 0.008933 0.002132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.183226e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 11 11 12 12 13 14 15 16 17 18 13 14 8 9 15 24 25 16 26 27 8 10 11 9 10 12 13 14 19 17 20 18 21 15 16 17 18 22 23 2.1448 2.1448 1.367 1.367 1.3855 1.0198 1.0159 1.3855 1.0198 1.0159 1.4672 1.4137 1.4357 1.4673 1.4137 1.4357 1.4355 1.4355 1.0973 1.3854 1.0964 1.3854 1.0964 1.4126 1.4125 1.4486 1.4486 1.0966 1.0966 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0009|-DE/DX = 0.0009|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 15 15 24 16 16 26 8 8 10 9 9 10 3 3 6 3 3 7 6 6 7 6 6 17 7 7 18 1 1 8 2 2 9 4 4 13 5 5 14 11 11 15 12 12 16 3 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 9 24 25 25 26 27 27 10 11 11 10 12 12 6 13 13 7 14 14 7 19 19 17 20 20 18 21 21 8 15 15 9 16 16 13 17 17 14 18 18 15 22 22 16 23 23 119.7616 119.9166 120.5134 119.5699 119.9139 120.5138 119.572 117.6342 119.4748 122.891 117.6339 119.4752 122.8909 121.9905 120.0898 117.9197 121.9899 120.093 117.9172 120.9899 119.5048 119.5052 120.8161 119.2401 119.9438 120.8168 119.2402 119.943 118.0481 120.0974 121.8545 118.0461 120.0968 121.8571 122.6639 118.5245 118.8116 122.6622 118.5267 118.811 121.1233 120.272 118.6048 121.1228 120.2719 118.6054 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0008 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 9 9 8 8 24 24 25 25 26 26 27 27 10 10 11 11 8 8 11 11 8 8 10 10 10 10 12 12 9 9 12 12 9 9 10 10 3 3 6 6 3 3 7 7 6 6 20 20 7 7 21 21 1 1 8 8 2 2 9 9 4 4 13 13 5 5 14 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 9 9 15 15 15 15 16 16 16 16 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 6 13 7 14 13 17 13 17 14 18 14 18 3 13 3 13 7 19 7 19 17 20 17 20 3 14 3 14 6 19 6 19 18 21 18 21 1 15 1 15 2 16 2 16 15 22 15 22 16 23 16 23 4 17 4 17 5 18 5 18 11 22 11 22 12 23 12 0.0025 -180.0 0.0007 -179.9987 -0.0084 179.9991 -179.9817 0.0258 0.068 -179.9371 179.8693 -0.1358 -0.004 179.9985 179.9949 -0.0026 0.0022 180.0 -179.9966 0.0012 -0.0037 179.9977 -180.0049 -0.0034 -0.0023 179.9971 -179.9981 0.0013 0.0007 180.0029 179.9964 -0.0014 -0.0057 179.9925 179.9988 -0.0031 0.0033 180.0105 -179.9991 0.008 0.0122 -179.9904 -179.9873 0.0102 0.0049 180.0014 -179.9966 -0.0001 -0.0011 -179.999 -179.9993 0.0029 0.0077 -179.9997 -179.9995 -0.007 -0.0247 179.9805 179.9779 -0.0169 179.9933 -0.0033 0.0004 180.0039 -179.9827 0.0151 0.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 451.9681399999999 AuxInfo=1/0/N:11,12,17,18,10,6,7,15,16,13,14,8,9,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:27IIN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3s6;s3s7;s6s7;s6;s7;s1s8;s2s9;s4s13;s5s14;s11s15;s12s16;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694502 0.000000 3.189031 3.189057 0.000000 3.257622 7.483347 4.834500 0.000000 7.483241 3.257982 4.834108 9.668000 0.000000 4.384106 5.534320 2.405950 4.200079 6.413018 0.000000 5.534247 4.384917 2.406072 6.413167 4.200227 2.429300 0.000000 3.067270 4.513013 1.347039 3.738372 6.044789 1.405007 2.764929 0.000000 4.513119 3.067831 1.347089 6.045126 3.738116 2.764863 1.405103 2.334200 0.000000 5.459017 5.459525 2.770100 5.598526 5.598657 1.398541 1.398529 2.400291 2.400301 0.000000 4.907271 6.862205 3.681494 3.678785 7.804363 1.405864 3.725587 2.439784 4.170153 2.450101 0.000000 6.862126 4.908281 3.681510 7.804406 3.679265 3.725561 1.405776 4.170129 2.439763 2.450100 4.900000 0.000000 2.135253 5.180779 2.373214 2.461290 7.206968 2.398398 4.157265 1.392377 3.607968 3.665271 2.772170 5.562502 0.000000 5.181261 2.136263 2.373312 7.207466 2.460801 4.157235 2.398494 3.608008 1.392413 3.665313 5.562563 2.772161 4.746300 0.000000 3.067023 6.575153 3.659024 1.413674 8.464946 2.786785 5.026937 2.435717 4.769811 4.185081 2.402219 6.409056 1.397058 6.012489 0.000000 6.575483 3.068272 3.658978 8.465221 1.413856 5.026794 2.786734 4.769709 2.435614 4.185015 6.408986 2.402179 6.012345 1.396929 7.205100 0.000000 4.382398 7.307517 4.168509 2.399813 8.727641 2.427379 4.856441 2.821681 4.996205 3.716227 1.391733 6.133833 2.412340 6.355100 1.389048 7.375912 0.000000 7.307640 4.383596 4.168480 8.727763 2.400495 4.856336 2.427277 4.996121 2.821602 3.716167 6.133774 1.391681 6.354977 2.412268 7.375927 1.389045 7.283000 0.000000 6.459428 6.460064 3.859400 6.219443 6.219821 2.157006 2.157009 3.393722 3.393766 1.089300 2.690291 2.690390 4.550386 4.550476 4.831271 4.831295 4.075736 4.075780 0.000000 5.994889 7.702121 4.572231 4.540675 8.292360 2.171796 4.100388 3.427726 4.834514 2.707894 1.087728 5.057940 3.859868 6.207506 3.382929 6.879065 2.142142 6.391722 2.489822 0.000000 7.701968 5.995901 4.572289 8.292349 4.541257 4.100469 2.171738 4.834559 3.427742 2.707973 5.058026 1.087728 6.207520 3.859859 6.879208 3.382868 6.391864 2.142057 2.490020 4.979600 0.000000 5.227011 8.390069 5.255259 2.630143 9.778096 3.407397 5.822054 3.908373 6.057141 4.591501 2.144739 7.039290 3.405669 7.425670 2.161653 8.412518 1.086774 8.245820 4.766051 2.451782 7.189826 0.000000 8.390144 5.228129 5.255182 9.778181 2.630921 5.821988 3.407298 6.057044 3.908246 4.591492 7.039279 2.144739 7.425528 3.405474 8.412535 2.161518 8.245852 1.086724 4.766189 7.189755 2.451782 9.173800 0.000000 2.720601 7.268601 4.954756 1.011311 9.725361 4.796560 6.820431 4.062273 6.252386 6.174424 4.499482 8.226002 2.676887 7.286999 2.106297 8.611986 3.317398 9.027123 6.903963 5.433949 8.815914 3.638530 10.100531 0.000000 4.257337 8.468329 5.725611 1.011327 10.553569 4.776021 7.109202 4.545449 6.877905 6.158486 3.982584 8.473101 3.368616 8.094808 2.112810 9.311720 2.596085 9.480144 6.644789 4.665466 8.866119 2.387515 10.507917 1.751929 0.000000 7.267995 2.720314 4.953811 9.724789 1.011311 6.819728 4.796329 6.251469 4.061579 6.174092 8.225389 4.499682 7.285869 2.676094 8.611065 2.106439 9.026380 3.317912 6.903900 8.815388 5.434282 10.099835 3.639266 9.676700 10.654484 0.000000 8.468218 4.257547 5.725324 10.553686 1.011251 7.109310 4.776368 6.877737 4.545307 6.158899 8.473344 3.983332 8.094456 3.368134 9.311636 2.112833 9.480277 2.596933 6.645524 8.866462 4.666407 10.508098 2.388663 10.655132 11.414600 1.751941 0.000000 0.3286476 0.1580507 0.1067252 -9.93909 -9.93908 -9.92995 -9.92992 -9.91965 -9.91544 -9.91542 -9.91436 -9.91435 -9.91297 -9.91295 -0.88143 -0.85126 -0.84693 -0.78813 -0.77447 -0.73288 -0.71019 -0.68285 -0.67975 -0.62642 -0.62355 -0.60847 -0.58502 -0.55099 -0.54473 -0.52021 -0.50145 -0.48970 -0.47858 -0.45959 -0.43617 -0.43501 -0.42840 -0.39398 -0.39310 -0.37993 -0.37324 -0.37089 -0.36889 -0.36242 -0.32858 -0.32460 -0.31437 -0.31286 -0.29591 -0.28451 -0.25867 -0.23417 -0.23089 -0.22454 -0.21650 -0.21183 -0.18692 -0.18303 -0.16984 -0.09788 -0.04792 -0.04708 -0.04109 -0.02372 -0.00750 0.01474 0.03046 0.04807 0.05139 0.05267 0.06078 0.06783 0.07856 0.08969 0.09839 0.09935 0.10808 0.11487 0.13971 0.14047 0.15331 0.15753 0.16065 0.17466 0.17801 0.20412 0.21786 0.22124 0.22580 0.24461 0.25164 0.25768 0.26089 0.27226 0.27897 0.28372 0.29627 0.30901 0.30967 0.32448 0.32904 0.33569 0.35074 0.35352 0.36129 0.36284 0.37334 0.37380 0.37627 0.37958 0.39006 0.39537 0.39818 0.40208 0.41644 0.43161 0.43212 0.43306 0.44028 0.45741 0.46009 0.46359 0.46384 0.47941 0.48161 0.50178 0.51195 0.52583 0.52695 0.53438 0.53865 0.55479 0.56645 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5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.03563 0.96662 1.07165 0.70412 1.05347 0.82228 0.31293 0.84930 0.03478 0.01288 0.04048 1.03565 0.96655 1.07162 0.70393 1.05347 0.82238 0.31322 0.84940 0.03480 0.01290 0.04049 1.15963 0.83031 0.87942 0.74988 0.92429 1.15791 0.88343 -0.13388 0.29675 0.29077 1.15906 0.83134 0.81327 0.76882 0.94664 0.99026 1.20834 0.20098 0.21006 0.56406 1.15906 0.83134 0.81327 0.76883 0.94664 0.99019 1.20837 0.20102 0.21002 0.56412 1.17421 0.81380 0.75884 0.33832 0.94291 0.92297 0.80871 -0.16070 -0.28870 0.20765 1.17421 0.81380 0.75884 0.33831 0.94293 0.92293 0.80873 -0.16082 -0.28872 0.20765 1.17425 0.81370 0.76982 0.29362 0.91764 0.92701 0.79943 0.01146 -0.00041 0.18568 1.17425 0.81370 0.76981 0.29382 0.91764 0.92696 0.79941 0.01161 -0.00030 0.18575 1.17434 0.81378 0.75221 0.59690 0.93964 0.94974 0.73623 0.04861 0.23170 0.23651 1.17435 0.81399 0.75201 0.55925 0.92478 0.94791 0.75696 0.09416 0.18139 0.24409 1.17434 0.81399 0.75201 0.55921 0.92481 0.94793 0.75698 0.09406 0.18138 0.24406 1.17435 0.81383 0.72291 0.82737 0.93429 0.76856 0.88644 0.26548 0.03874 0.31203 1.17435 0.81383 0.72297 0.82707 0.93434 0.76822 0.88634 0.26547 0.03933 0.31182 1.17439 0.81395 0.76956 0.28912 0.86896 0.92484 0.78973 -0.17373 -0.33197 0.15991 1.17439 0.81395 0.76956 0.28932 0.86896 0.92482 0.78974 -0.17338 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AuxInfo=1/0/N:11,12,17,18,10,6,7,15,16,13,14,8,9,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:27IIN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3s6;s3s7;s6s7;s6;s7;s1s8;s2s9;s4s13;s5s14;s11s15;s12s16;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726124 0.000000 3.208941 3.208939 0.000000 3.308455 7.556756 4.883434 0.000000 7.556721 3.308384 4.883427 9.766704 0.000000 4.469366 5.621789 2.479251 4.254105 6.490772 0.000000 5.621803 4.469334 2.479256 6.490781 4.254101 2.460685 0.000000 3.091319 4.553338 1.367012 3.769098 6.107626 1.467236 2.823476 0.000000 4.553322 3.091273 1.367002 6.107630 3.769088 2.823482 1.467259 2.364877 0.000000 5.548084 5.548060 2.848667 5.667500 5.667499 1.413678 1.413681 2.464832 2.464850 0.000000 4.990663 6.968655 3.768639 3.709971 7.915126 1.435741 3.791813 2.507423 4.257252 2.502845 0.000000 6.968656 4.990619 3.768636 7.915123 3.709980 3.791801 1.435729 4.257236 2.507438 2.502837 5.005299 0.000000 2.144772 5.249051 2.428411 2.455098 7.311607 2.487161 4.258679 1.435529 3.680459 3.763946 2.845902 5.692754 0.000000 5.249070 2.144761 2.428435 7.311639 2.455066 4.258677 2.487142 3.680481 1.435523 3.763935 5.692764 2.845869 4.856541 0.000000 3.103851 6.658546 3.727331 1.385510 8.580989 2.869663 5.128646 2.489262 4.853964 4.282633 2.468273 6.545583 1.412557 6.136401 0.000000 6.658559 3.103826 3.727355 8.581017 1.385505 5.128651 2.869663 4.853983 2.489281 4.282636 6.545599 2.468264 6.136403 1.412549 7.342700 0.000000 4.462825 7.397849 4.235663 2.436168 8.824637 2.453287 4.913602 2.868734 5.064469 3.759780 1.385397 6.227937 2.462927 6.468243 1.448591 7.495543 0.000000 7.397860 4.462790 4.235680 8.824655 2.436183 4.913606 2.453291 5.064476 2.868760 3.759785 6.227951 1.385404 6.468245 2.462904 7.495541 1.448582 7.365784 0.000000 6.557515 6.557492 3.945928 6.295768 6.295777 2.174940 2.174946 3.467771 3.467795 1.097261 2.745209 2.745211 4.656445 4.656435 4.938005 4.938010 4.123109 4.123119 0.000000 6.087067 7.810482 4.662357 4.588436 8.399441 2.191189 4.155943 3.499209 4.922358 2.748659 1.096404 5.154464 3.942304 6.336731 3.462176 7.014188 2.153556 6.478193 2.534159 0.000000 7.810490 6.087026 4.662356 8.399436 4.588450 4.155932 2.191182 4.922339 3.499229 2.748652 5.154464 1.096407 6.336728 3.942274 7.014176 3.462165 6.478181 2.153556 2.534160 5.067907 0.000000 5.299296 8.487241 5.331979 2.647499 9.891182 3.449862 5.897872 3.965154 6.141246 4.655938 2.157207 7.155466 3.447836 7.553231 2.195904 8.550209 1.096596 8.348729 4.838032 2.485469 7.301160 0.000000 8.487252 5.299268 5.331995 9.891195 2.647542 5.897869 3.449860 6.141248 3.965180 4.655935 7.155471 2.157211 7.553231 3.447819 8.550202 2.195901 8.348722 1.096595 4.838033 7.301162 2.485462 9.299580 0.000000 2.774687 7.349491 5.010680 1.019770 9.836342 4.868759 6.915170 4.101780 6.324582 6.260091 4.548139 8.350899 2.673964 7.398947 2.090194 8.736571 3.367161 9.139075 6.995891 5.496302 8.937274 3.665361 10.226000 0.000000 4.312814 8.545890 5.779264 1.015885 10.654460 4.824487 7.184429 4.580466 6.943885 6.223705 4.003598 8.583475 3.369986 8.203102 2.093077 9.431268 2.623367 9.576833 6.717064 4.704627 8.972282 2.393794 10.622426 1.759098 0.000000 7.349370 2.774546 5.010597 9.836264 1.019773 6.915093 4.868700 6.324507 4.101697 6.260030 8.350833 4.548110 7.398832 2.673878 8.736462 2.090163 9.138982 3.367155 6.995847 8.937214 5.496285 10.225911 3.665403 9.799920 10.768552 0.000000 8.545864 4.312736 5.779271 10.654476 1.015885 7.184446 4.824511 6.943898 4.580478 6.223733 8.583505 4.003642 8.203088 3.369961 9.431261 2.093075 9.576840 2.623408 6.717108 8.972318 4.704680 10.622441 2.393871 10.768642 11.517259 1.759118 0.000000 0.3181945 0.1546635 0.1040758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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= 7750 NPrTT= 39156 LenC2= 7073 LenP2D= 23681. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 2.92D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -686.806500311781 -686.862191159814 -0.055690848033 -686.978283103216 -0.116091943401 -685.168492781448 1.809790321768 -686.774926908684 -1.606434127236 -686.999234341812 -0.224307433128 -687.017120504886 -0.017886163074 -687.018209078350 -0.001088573463 -687.018266201226 -0.000057122876 -687.018272226064 -0.000006024838 -687.018273676691 -0.000001450627 -687.018273945081 -0.000000268390 -687.018273959890 -0.000000014809 -687.018273960127 -0.000000000236 -687.018273960144 -0.000000000017 -687.018273960149 -0.000000000005 -687.018273960 16 6.688205498350e+02 -3.857853164759e+03 1.367614962491e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216654. IVT= 141404 IEndB= 141404 NGot= 4160749568 MDV= 3958593115 LenX= 3958593115 LenY= 3958552674 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.34903483e-03 -1.64822019e+00 4.51495602e-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 53 53 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002517417 0.003735764 0.000021296 -0.002477401 0.003451079 -0.000017913 0.000039226 0.020789637 -0.000012976 0.019195900 -0.012687088 0.000001113 -0.019285157 -0.012870433 0.000107897 0.007665395 -0.035456742 0.000022209 -0.007716338 -0.035331676 0.000006767 0.013072672 0.023476745 0.000005535 -0.013086595 0.023488805 0.000017472 -0.000012066 -0.008580344 -0.000021816 -0.026499378 -0.005649791 -0.000014060 0.026513304 -0.005709012 0.000000443 -0.021717896 0.022012519 -0.000048983 0.021482985 0.022177236 0.000069089 -0.035033732 0.048909437 0.000023916 0.035158632 0.049143110 -0.000149064 0.012959573 -0.046704670 0.000015982 -0.012863017 -0.046610968 -0.000008428 0.000000855 -0.004875850 0.000005864 0.001904946 -0.005576256 -0.000000627 -0.001907467 -0.005576288 0.000003213 -0.006125635 -0.000691903 -0.000002087 0.006149460 -0.000719252 0.000004497 -0.000675149 0.006910637 -0.000006939 -0.003281710 -0.001969876 -0.000003281 0.000663690 0.006904110 -0.000015763 0.003357484 -0.001988931 -0.000003354 0.049143110 0.016221109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -687.037335115564 -687.037662204690 -0.000327089126 -687.037582817562 0.000079387128 -687.037704571169 -0.000121753607 -687.037709037484 -0.000004466315 -687.037709195035 -0.000000157551 -687.037709338233 -0.000000143198 -687.037709340857 -0.000000002624 -687.037709341992 -0.000000001136 -687.037709342030 -0.000000000038 -687.037709342048 -0.000000000018 -687.037709342 11 6.677383502147e+02 -3.821185626814e+03 1.349983192095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216654. IVT= 141404 IEndB= 141404 NGot= 4160749568 MDV= 3958593115 LenX= 3958593115 LenY= 3958552674 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.019360 -14.019357 -13.983197 -9.968443 -9.968435 -9.947744 -9.947734 -9.934756 -9.934744 -9.922317 -9.921944 -9.921817 -9.918318 -9.918310 -9.917827 -9.917825 -0.865729 -0.856234 -0.851663 -0.773237 -0.764132 -0.722540 -0.702855 -0.675891 -0.670868 -0.623203 -0.621287 -0.597533 -0.582302 -0.544400 -0.540845 -0.517147 -0.498203 -0.491319 -0.477607 -0.455309 -0.438515 -0.430895 -0.417894 -0.386061 -0.381422 -0.379570 -0.373503 -0.370295 -0.363421 -0.355608 -0.326861 -0.326653 -0.311523 -0.308698 -0.291815 -0.282387 -0.255796 -0.233805 -0.232086 -0.225934 -0.217327 -0.210287 -0.189090 -0.180048 -0.169854 -0.093888 -0.049838 -0.049243 -0.046378 -0.026991 -0.008557 0.012228 0.023348 0.047752 0.049661 0.051826 0.059117 0.067861 0.075295 0.085568 0.094457 0.096882 0.097919 0.112701 0.131881 0.133232 0.138540 0.152868 0.153035 0.168247 0.169565 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22.796120 31.487882 31.502646 31.599774 22.046126 22.046320 22.044962 15.956417 15.957271 15.953405 15.954542 15.954797 15.955969 15.952839 15.953073 15.953364 15.953559 15.954512 15.954809 15.955088 1.763546 1.839274 1.878188 1.576212 1.672522 1.584041 1.465734 1.401175 1.738774 0.809963 1.035045 1.509739 1.566020 1.357958 1.451422 1.461919 1.425314 1.403300 1.420083 1.364514 1.455738 1.427368 1.477575 1.610182 1.484733 0.972536 1.218577 1.242594 1.329152 1.025343 1.196914 1.630346 1.181142 1.175136 1.128857 1.252558 0.918086 0.764568 0.865146 1.220884 0.613599 0.906048 1.708783 1.417751 1.373764 1.535763 1.260033 1.300599 1.510060 1.604275 1.531376 0.523226 1.753291 0.679462 0.619229 0.176462 0.616372 0.196936 0.674682 0.852872 1.861461 1.234479 1.060965 1.132963 1.285601 1.267776 1.887388 1.201264 1.416398 1.575996 1.775471 1.271466 1.534583 1.704234 0.993655 1.747175 1.443023 1.499753 1.357771 1.338599 1.488260 1.290383 1.687983 1.262612 1.480634 1.971811 1.561995 1.388293 2.257745 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20 21 22 23 24 25 26 27 I I N N N C C C C C C C C C C C C C H H H H H H H H H 0.095877 0.095597 -0.038530 -0.692825 -0.692848 0.481993 0.482136 0.107799 0.107360 -0.479664 -0.448870 -0.448773 -0.744008 -0.743730 0.715245 0.715109 -0.472511 -0.472348 0.259699 0.239094 0.239115 0.237217 0.237282 0.304590 0.305746 0.304599 0.305650 0.00000 -9.94774 -9.94773 -9.93476 -9.93474 -9.92232 -9.92194 -9.92182 -9.91832 -9.91831 -9.91783 -9.91782 -0.86573 -0.85623 -0.85166 -0.77324 -0.76413 -0.72254 -0.70286 -0.67589 -0.67087 -0.62320 -0.62129 -0.59753 -0.58230 -0.54440 -0.54084 -0.51715 -0.49820 -0.49132 -0.47761 -0.45531 -0.43852 -0.43089 -0.41789 -0.38606 -0.38142 -0.37957 -0.37350 -0.37029 -0.36342 -0.35561 -0.32686 -0.32665 -0.31152 -0.30870 -0.29181 -0.28239 -0.25580 -0.23380 -0.23209 -0.22593 -0.21733 -0.21029 -0.18909 -0.18005 -0.16985 -0.09389 -0.04984 -0.04924 -0.04638 -0.02699 -0.00856 0.01223 0.02335 0.04775 0.04966 0.05183 0.05912 0.06786 0.07529 0.08557 0.09446 0.09688 0.09792 0.11270 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01936 -14.01936 -13.98320 -9.96844 -9.96844 -9.94774 -9.94773 -9.93476 -9.93474 -9.92232 -9.92194 -9.92182 -9.91832 -9.91831 -9.91783 -9.91782 -0.86573 -0.85623 -0.85166 -0.77324 -0.76413 -0.72254 -0.70286 -0.67589 -0.67087 -0.62320 -0.62129 -0.59753 -0.58230 -0.54440 -0.54084 -0.51715 -0.49820 -0.49132 -0.47761 -0.45531 -0.43852 -0.43089 -0.41789 -0.38606 -0.38142 -0.37957 -0.37350 -0.37029 -0.36342 -0.35561 -0.32686 -0.32665 -0.31152 -0.30870 -0.29181 -0.28239 -0.25580 -0.23380 -0.23209 -0.22593 -0.21733 -0.21029 -0.18909 -0.18005 -0.16985 -0.09389 -0.04984 -0.04924 -0.04638 -0.02699 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.03585 0.96542 1.06922 0.70232 1.05433 0.82333 0.31461 0.85144 0.03551 0.01271 0.03979 1.03585 0.96542 1.06922 0.70233 1.05433 0.82333 0.31461 0.85144 0.03550 0.01271 0.03979 1.15971 0.83027 0.88162 0.76941 0.91293 1.14503 0.87871 -0.09557 0.28203 0.29932 1.15904 0.83135 0.81369 0.76504 0.95510 0.99162 1.20551 0.19491 0.21665 0.55119 1.15904 0.83135 0.81369 0.76504 0.95511 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0.05824 0.26693 1.17433 0.81408 0.74598 0.55798 0.94084 0.88551 0.80018 0.19344 0.05823 0.26693 0.51533 0.22847 0.51508 0.25040 0.51507 0.25041 0.51420 0.26200 0.51420 0.26200 0.48441 0.20281 0.49489 0.19577 0.48441 0.20282 0.49489 0.19577 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 I I N N N C C C C C C C C C C C C C H H H H H H H H H 0.095470 0.095471 -0.063446 -0.684115 -0.684104 0.475332 0.475319 0.098074 0.098071 -0.474642 -0.424776 -0.424786 -0.743555 -0.743576 0.681623 0.681617 -0.437523 -0.437515 0.256202 0.234520 0.234518 0.223791 0.223794 0.312778 0.309346 0.312769 0.309344 0.00000 -2.65369212e-05 -1.55910261e+00 2.11663334e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -3.9628 0.0054 3.9628 -80.1550 -123.2651 -142.1803 0.0012 0.0213 0.0053 35.0451 -8.0650 -26.9802 0.0012 0.0213 0.0053 0.0090 -265.9812 -0.0672 0.0061 -80.6783 0.1715 0.0080 -89.8036 -0.0115 0.0203 -4253.7846 -2941.2628 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0.000001028 -0.000371952 0.000011990 -0.000001117 -0.000261361 0.000652194 -0.000000074 0.000261780 0.000651987 -0.000003539 -0.000291334 -0.000015570 -0.000000008 -0.000231935 0.000500853 -0.000003153 0.000296313 -0.000017101 -0.000011818 0.000232891 0.000502199 -0.000018363 451.9681399999999 AuxInfo=1/0/N:11,12,17,18,10,6,7,15,16,13,14,8,9,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:27IIN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3s6;s3s7;s6s7;s6;s7;s1s8;s2s9;s4s13;s5s14;s11s15;s12s16;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000052941 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9I2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 451.9681399999999 0 1 AuxInfo=1/0/N:11,12,17,18,10,6,7,15,16,13,14,8,9,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:27IIN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3s6;s3s7;s6s7;s6;s7;s1s8;s2s9;s4s13;s5s14;s11s15;s12s16;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17532.inp" -scrdir="/scratch/" chk=000052941-Freq.chk nprocshared=8 mem=31GB #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 000052941 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 27 127 127 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.002495 0.000842 0.009525 0.002812 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.686719e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1116.4264196681 200 458 200 61 61 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 27 27 27 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 0 451.9681399999999 AuxInfo=1/0/N:11,12,17,18,10,6,7,15,16,13,14,8,9,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:27IIN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3s6;s3s7;s6s7;s6;s7;s1s8;s2s9;s4s13;s5s14;s11s15;s12s16;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.726124 0.000000 3.208941 3.208939 0.000000 3.308455 7.556756 4.883435 0.000000 7.556721 3.308384 4.883426 9.766704 0.000000 4.469366 5.621789 2.479251 4.254105 6.490772 0.000000 5.621803 4.469333 2.479255 6.490781 4.254101 2.460685 0.000000 3.091319 4.553337 1.367013 3.769098 6.107626 1.467236 2.823476 0.000000 4.553323 3.091273 1.367002 6.107630 3.769088 2.823481 1.467259 2.364877 0.000000 5.548084 5.548060 2.848667 5.667500 5.667499 1.413677 1.413681 2.464832 2.464850 0.000000 4.990663 6.968654 3.768639 3.709971 7.915126 1.435741 3.791813 2.507422 4.257252 2.502845 0.000000 6.968656 4.990618 3.768636 7.915123 3.709981 3.791801 1.435730 4.257236 2.507438 2.502838 5.005299 0.000000 2.144772 5.249051 2.428412 2.455097 7.311607 2.487161 4.258680 1.435530 3.680460 3.763946 2.845902 5.692755 0.000000 5.249070 2.144760 2.428434 7.311638 2.455066 4.258677 2.487142 3.680480 1.435523 3.763935 5.692763 2.845869 4.856541 0.000000 3.103851 6.658546 3.727331 1.385511 8.580989 2.869663 5.128646 2.489262 4.853963 4.282632 2.468273 6.545583 1.412556 6.136400 0.000000 6.658559 3.103826 3.727354 8.581017 1.385505 5.128651 2.869663 4.853983 2.489281 4.282636 6.545599 2.468264 6.136404 1.412549 7.342700 0.000000 4.462825 7.397849 4.235663 2.436167 8.824637 2.453287 4.913602 2.868734 5.064469 3.759779 1.385398 6.227937 2.462926 6.468242 1.448591 7.495542 0.000000 7.397860 4.462789 4.235679 8.824654 2.436183 4.913605 2.453291 5.064476 2.868760 3.759785 6.227950 1.385403 6.468245 2.462904 7.495540 1.448581 7.365783 0.000000 6.557515 6.557492 3.945928 6.295768 6.295778 2.174939 2.174947 3.467771 3.467795 1.097261 2.745208 2.745211 4.656445 4.656435 4.938004 4.938010 4.123109 4.123120 0.000000 6.087067 7.810482 4.662357 4.588435 8.399441 2.191188 4.155943 3.499209 4.922357 2.748659 1.096404 5.154465 3.942304 6.336731 3.462175 7.014188 2.153556 6.478193 2.534159 0.000000 7.810490 6.087025 4.662355 8.399436 4.588450 4.155932 2.191182 4.922339 3.499229 2.748652 5.154464 1.096407 6.336729 3.942274 7.014176 3.462165 6.478181 2.153555 2.534161 5.067908 0.000000 5.299296 8.487241 5.331980 2.647499 9.891183 3.449862 5.897872 3.965155 6.141246 4.655938 2.157208 7.155466 3.447836 7.553231 2.195904 8.550209 1.096596 8.348728 4.838032 2.485469 7.301160 0.000000 8.487252 5.299268 5.331995 9.891195 2.647543 5.897869 3.449860 6.141248 3.965180 4.655935 7.155471 2.157211 7.553232 3.447819 8.550202 2.195901 8.348722 1.096595 4.838033 7.301162 2.485462 9.299580 0.000000 2.774686 7.349491 5.010681 1.019770 9.836342 4.868759 6.915170 4.101780 6.324583 6.260091 4.548139 8.350899 2.673964 7.398947 2.090194 8.736571 3.367160 9.139074 6.995891 5.496301 8.937274 3.665361 10.226000 0.000000 4.312814 8.545891 5.779265 1.015885 10.654460 4.824488 7.184429 4.580466 6.943885 6.223705 4.003598 8.583475 3.369986 8.203101 2.093078 9.431269 2.623367 9.576833 6.717065 4.704627 8.972283 2.393794 10.622427 1.759098 0.000000 7.349370 2.774546 5.010596 9.836264 1.019772 6.915092 4.868699 6.324507 4.101697 6.260030 8.350832 4.548109 7.398833 2.673878 8.736462 2.090163 9.138982 3.367154 6.995847 8.937213 5.496284 10.225911 3.665402 9.799920 10.768552 0.000000 8.545864 4.312735 5.779271 10.654475 1.015885 7.184445 4.824510 6.943898 4.580478 6.223733 8.583504 4.003641 8.203088 3.369961 9.431260 2.093075 9.576840 2.623408 6.717108 8.972318 4.704679 10.622441 2.393870 10.768642 11.517259 1.759118 0.000000 C13H9I2N3 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 0 451.9681399999999 AuxInfo=1/0/N:11,12,17,18,10,6,7,15,16,13,14,8,9,1,2,4,5,3/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2/rA:27IIN2NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s3s6;s3s7;s6s7;s6;s7;s1s8;s2s9;s4s13;s5s14;s11s15;s12s16;s10;s11;s12;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3181945 0.1546634 0.1040758 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= 7750 NPrTT= 39156 LenC2= 7073 LenP2D= 23681. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 200 RedAO= T EigKep= 2.92D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -686.843020666343 -686.896668837414 -0.053648171071 -687.013077120545 -0.116408283131 -687.004991781945 0.008085338600 -687.033347612880 -0.028355830935 -687.037402985379 -0.004055372499 -687.037681265655 -0.000278280276 -687.037702558206 -0.000021292552 -687.037708721808 -0.000006163602 -687.037709283924 -0.000000562116 -687.037709334234 -0.000000050310 -687.037709339231 -0.000000004997 -687.037709339264 -0.000000000033 -687.037709339271 -0.000000000007 -687.037709339317 -0.000000000046 -687.037709339 15 6.677383524680e+02 -3.821185707119e+03 1.349983225644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216978. IVT= 141728 IEndB= 141728 NGot= 4160749568 MDV= 3958592791 LenX= 3958592791 LenY= 3958552350 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 4160749094 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083590. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 2.03D+03 3.49D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 3.55D+02 3.14D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 2.63D+00 1.88D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 2.24D-03 5.26D-03. 74 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 3.95D-07 5.75D-05. 20 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 1.36D-10 1.51D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 1.55D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 421 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.810 -0.015 271.569 0.009 0.030 72.292 969.540 -0.001 572.063 0.058 0.032 106.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1338.300S 2017-05-18T03:32:05.000+02:00 -14.01936 -14.01936 -13.98320 -9.96844 -9.96844 -9.94774 -9.94773 -9.93476 -9.93474 -9.92232 -9.92194 -9.92182 -9.91832 -9.91831 -9.91783 -9.91782 -0.86573 -0.85623 -0.85166 -0.77324 -0.76413 -0.72254 -0.70286 -0.67589 -0.67087 -0.62320 -0.62129 -0.59753 -0.58230 -0.54440 -0.54084 -0.51715 -0.49820 -0.49132 -0.47761 -0.45531 -0.43852 -0.43089 -0.41789 -0.38606 -0.38142 -0.37957 -0.37350 -0.37029 -0.36342 -0.35561 -0.32686 -0.32665 -0.31152 -0.30870 -0.29181 -0.28239 -0.25580 -0.23380 -0.23209 -0.22593 -0.21733 -0.21029 -0.18909 -0.18005 -0.16985 -0.09389 -0.04984 -0.04924 -0.04638 -0.02699 -0.00856 0.01223 0.02335 0.04775 0.04966 0.05183 0.05912 0.06786 0.07529 0.08557 0.09446 0.09688 0.09792 0.11270 0.13188 0.13323 0.13854 0.15287 0.15304 0.16825 0.16956 0.20070 0.21451 0.21523 0.21623 0.23843 0.24556 0.25951 0.25971 0.26838 0.27548 0.28519 0.28790 0.29836 0.30972 0.31913 0.31947 0.32749 0.34752 0.35084 0.35177 0.35326 0.36356 0.37314 0.37731 0.37791 0.38166 0.38367 0.40016 0.40312 0.41595 0.41939 0.42406 0.42725 0.42964 0.44832 0.44892 0.45870 0.46382 0.47243 0.47827 0.49072 0.49791 0.50399 0.50929 0.51907 0.52491 0.53594 0.56069 0.57894 0.58619 0.59126 0.61905 0.64891 0.66991 0.67172 0.67717 0.69507 0.70450 0.72965 0.76862 0.77454 0.79172 0.79598 0.80601 0.81624 0.85053 0.87530 0.89502 0.90949 0.93261 0.93912 0.94220 0.98119 0.98754 0.99070 1.01627 1.06086 1.08904 1.09858 1.09925 1.11717 1.15631 1.16699 1.18230 1.18814 1.19572 1.22823 1.26152 1.29863 1.35599 1.39604 1.43583 1.45815 1.46105 1.55117 13.55436 14.01966 22.25169 22.40874 22.52448 22.55706 22.56400 22.59450 22.63308 22.66836 22.71458 22.73284 22.76173 22.79328 22.79612 31.48788 31.50265 31.59977 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 I I N N N C C C C C C C C C C C C C H H H H H H H H H 0.095470 0.095471 -0.063446 -0.684116 -0.684104 0.475332 0.475319 0.098073 0.098071 -0.474641 -0.424777 -0.424786 -0.743556 -0.743576 0.681625 0.681617 -0.437523 -0.437515 0.256202 0.234520 0.234518 0.223790 0.223794 0.312778 0.309345 0.312769 0.309344 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 I I N N N C C C C C C C C C C C C C 0.095470 0.095471 -0.063446 -0.061992 -0.061991 0.475332 0.475319 0.098073 0.098071 -0.218439 -0.190257 -0.190268 -0.743556 -0.743576 0.681625 0.681617 -0.213732 -0.213721 0.00000 -6.96326708e-05 1.55910224e+00 -2.11711880e-03 4.05810403e+02 -1.47637204e-02 2.71568606e+02 9.31208703e-03 2.95594953e-02 7.22923039e+01 -0.0004 0.0003 0.0006 2.2396 5.6188 7.1032 26.6575 55.7849 59.6590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6553 55.7849 59.6560 105.1490 114.9524 124.3805 197.4404 210.6520 219.3953 234.9711 256.7058 318.4655 342.5846 352.7416 369.8513 393.6169 393.8955 432.6296 448.2885 460.2011 494.0100 498.0440 518.3238 519.3668 539.3656 587.0889 609.6143 633.5662 648.9532 664.8049 751.9375 766.9347 781.4373 795.0902 808.3436 816.2850 871.6338 877.3108 907.6253 947.2386 948.6263 957.8155 978.7402 1080.4253 1081.3792 1138.1492 1155.6909 1191.3682 1209.4600 1284.8190 1295.3551 1327.9313 1344.5136 1350.8063 1383.4659 1397.2666 1432.0804 1459.9936 1502.2235 1507.8608 1517.5884 1593.4392 1606.0714 1616.0922 1625.7367 1646.2281 3118.2780 3119.1589 3120.5625 3143.7296 3144.3432 3514.0814 3514.7522 3678.7281 3678.8022 11.6313 58.6020 5.1392 4.4951 21.0815 6.5898 4.3282 7.3193 6.7398 5.2828 7.4844 4.4394 5.9295 5.8350 4.3388 1.1656 1.1624 3.2189 3.6855 5.4257 1.1356 1.2541 4.0759 3.1546 4.2232 5.8391 9.0866 3.6926 8.4508 3.2350 7.5551 7.1200 7.4083 1.6719 1.6244 4.3586 7.1834 5.8646 1.4669 1.3651 3.0219 1.4738 2.1190 1.8233 2.5989 1.4038 1.4584 1.3029 2.8412 2.8428 1.9407 2.6726 4.2986 4.1029 3.4136 7.0360 9.3148 3.7478 7.8298 4.0634 7.4321 4.4684 2.7761 1.3020 1.7858 4.9769 1.0885 1.0861 1.0895 1.0982 1.0981 1.0476 1.0477 1.1014 1.1014 0.0049 0.1074 0.0108 0.0293 0.1641 0.0601 0.0994 0.1914 0.1911 0.1718 0.2906 0.2653 0.4100 0.4278 0.3497 0.1064 0.1063 0.3550 0.4364 0.6770 0.1633 0.1833 0.6452 0.5013 0.7239 1.1858 1.9896 0.8733 2.0969 0.8424 2.5168 2.4674 2.6654 0.6227 0.6254 1.7111 3.2155 2.6595 0.7120 0.7217 1.6022 0.7966 1.1960 1.2540 1.7906 1.0714 1.1476 1.0895 2.4487 2.7649 1.9186 2.7767 4.5783 4.4109 3.8495 8.0935 11.2554 4.7068 10.4105 5.4433 10.0848 6.6846 4.2190 2.0035 2.7808 7.9467 6.2363 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