Gaussian 09 GINC-KIMIK2030 CBGUSER 000273476 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 247.61889999999988 0 1 AuxInfo=1/0/N:12,17,11,16,10,15,8,14,18,7,13,6,9,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,17.2,18.2/rA:27ClNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;;s2;s6;s6;s3;s7;s8;s10s11;s1s9;s9;s13;s14;s15s16;s5s7;s8;s10;s11;s12;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21548.inp" -scrdir="/scratch/" chk=000273476.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273476 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 35 14 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 34.9688527 14.0030740 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 3 2 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 1 2 2 2 3 3 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 13 4 6 23 4 9 18 7 8 10 18 11 19 13 14 12 20 12 21 22 15 16 24 17 25 17 26 27 1.718 1.3609 1.4232 1.032 1.2667 1.4343 1.1572 1.4192 1.4123 1.4097 1.4269 1.3897 1.0938 1.4082 1.4102 1.3901 1.0925 1.4041 1.092 1.0888 1.3978 1.3941 1.0919 1.3963 1.0909 1.4009 1.0904 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 2 2 2 7 6 6 10 6 6 11 3 3 13 7 7 12 8 8 12 10 10 11 1 1 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 2 3 4 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 6 23 23 9 3 7 8 8 10 18 18 11 19 19 13 14 14 12 20 20 12 21 21 11 22 22 9 15 15 16 24 24 17 25 25 17 26 26 16 27 27 117.9816 122.077 119.9381 118.321 114.4214 118.5611 121.8536 119.5848 119.3432 122.1303 118.5265 119.8768 119.8546 120.2685 125.2026 115.5542 119.0515 120.565 119.0755 120.3595 120.801 119.5924 119.6066 119.8292 120.2341 119.9367 120.3787 118.6677 120.9496 119.8413 119.4272 120.7312 119.4 120.0258 120.5742 120.5243 119.6654 119.8101 120.2313 119.8156 119.953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 5 5 18 18 7 7 3 3 -1 -2 180.632 estimate D2E/DX2|estimate D2E/DX2 180.0418 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 6 23 4 4 23 23 9 4 4 2 2 8 8 2 2 7 7 6 6 18 18 6 6 19 19 3 3 14 14 3 3 13 13 7 7 20 20 8 8 21 21 1 1 9 9 9 9 24 24 13 13 25 25 14 14 26 26 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 6 6 6 6 4 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 3 7 8 7 8 2 13 14 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 1 15 1 15 16 24 16 24 11 22 11 22 10 22 10 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -179.4088 -0.0804 -176.4561 3.7898 4.2006 -175.5536 179.0054 -42.3664 142.7371 -179.7647 0.3366 -0.0048 -179.9036 179.859 0.0083 0.1073 -179.7434 -0.0888 179.9461 179.8135 -0.1515 -0.1181 179.9761 179.7319 -0.1739 4.727 -174.5345 179.4596 0.1982 175.4363 -4.3375 0.2059 -179.5679 0.0798 -179.9568 -179.9556 0.0077 0.0246 -179.9388 179.9304 -0.0331 -179.7459 0.3394 -0.472 179.6132 -0.3343 179.821 179.4365 -0.4082 0.3428 -179.7626 -179.7429 0.1516 0.0585 -179.8359 179.9029 0.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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= 8515 NPrTT= 43769 LenC2= 7276 LenP2D= 23607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.77D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00909 0.01546 0.01782 0.01827 0.01878 0.01982 0.02018 0.02037 0.02053 0.02071 0.02079 0.02089 0.02110 0.02119 0.02127 0.02128 0.02138 0.02165 0.02347 0.02726 0.02933 0.07342 0.08252 0.09256 0.13547 0.14971 0.15775 0.15929 0.15992 0.15997 0.16003 0.16017 0.16035 0.16545 0.21121 0.21861 0.21967 0.22037 0.22243 0.23013 0.24565 0.24924 0.25348 0.26879 0.27793 0.33575 0.34397 0.34525 0.34583 0.34630 0.34684 0.34796 0.34865 0.34956 0.37800 0.39704 0.40390 0.40971 0.41348 0.42178 0.42505 0.42934 0.43685 0.43773 0.44491 0.44777 0.45581 0.46178 0.46830 0.48160 0.57208 0.59423 0.91485 1.09875 RFO step: Lambda=-1.59813356D-08. 1 2 0.00139814 0.00000077 0.00000047 0.00000004 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 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 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 3.44701 2.59051 2.64938 1.95419 2.47502 2.69010 2.26361 2.70896 2.68369 2.68653 2.71336 2.65766 2.06447 2.70107 2.69939 2.65766 2.06798 2.68118 2.06967 2.06732 2.66317 2.65467 2.06852 2.66883 2.06756 2.67321 2.06825 2.06868 2.10022 2.06392 2.11904 2.04627 1.92849 2.07778 2.11951 2.08590 2.08966 2.09340 2.10013 2.08985 2.07314 2.12020 2.28112 1.96006 2.04185 2.10149 2.07300 2.10869 2.11420 2.07860 2.09038 2.08527 2.09630 2.10162 2.15300 2.01530 2.11475 2.13195 2.03006 2.12117 2.10157 2.07893 2.10269 2.08751 2.09379 2.10188 2.08868 2.08667 2.10782 3.12461 3.14151 -3.13905 0.00105 3.13361 -0.00913 -0.00645 3.13399 -3.13230 0.13394 -3.02731 3.14055 -0.00142 0.00008 3.14130 -3.14132 -0.00023 -0.00088 3.14021 0.00060 -3.14135 -3.14062 0.00061 0.00101 3.14142 -3.14006 0.00035 0.00556 3.12841 -3.11562 0.00722 -3.13684 0.00722 -0.01197 3.13209 -0.00048 3.14151 3.14148 0.00029 -0.00033 3.14086 -3.14073 0.00046 3.12616 -0.01371 0.00192 -3.13796 0.00744 -3.13703 -3.13675 0.00196 -0.00678 3.13967 3.13307 -0.00366 0.00218 3.13886 -3.13651 0.00016 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00007 -0.00004 -0.00002 0.00012 0.00013 0.00009 0.00011 -0.00008 -0.00172 -0.00147 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00006 0.00015 -0.00031 -0.00011 -0.00007 -0.00009 0.00014 0.00012 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00017 0.00015 -0.00002 -0.00004 -0.00005 -0.00008 -0.00002 -0.00005 0.00011 0.00002 0.00014 0.00004 -0.00008 0.00002 -0.00005 0.00005 -0.00006 -0.00005 -0.00004 0.00002 0.00000 0.00003 0.00007 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00007 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00007 0.00004 0.00003 -0.00006 0.00001 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00008 0.00005 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00011 0.00003 -0.00002 -0.00001 0.00007 -0.00004 -0.00003 -0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00002 -0.00013 0.00005 0.00000 0.00007 -0.00051 -0.00056 -0.00058 -0.00064 -0.00017 0.00006 0.00037 -0.00006 -0.00002 0.00000 0.00003 0.00001 0.00005 -0.00004 0.00000 0.00004 0.00004 0.00001 0.00000 0.00005 0.00003 0.00001 -0.00001 0.00023 0.00029 -0.00008 -0.00003 -0.00013 -0.00014 0.00013 0.00012 -0.00004 0.00000 -0.00003 0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00004 -0.00017 -0.00006 -0.00015 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00009 0.00011 -0.00002 0.00000 -0.00005 -0.00005 -0.00004 0.00002 0.00000 0.00003 0.00007 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00008 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00003 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00006 0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00003 -0.00010 0.00003 -0.00003 0.00000 0.00007 -0.00005 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00010 -0.00002 -0.00004 0.00005 -0.00039 -0.00044 -0.00049 -0.00053 -0.00025 -0.00166 -0.00110 -0.00006 -0.00001 -0.00001 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00005 0.00004 0.00000 -0.00001 0.00005 0.00002 0.00002 0.00000 0.00018 0.00044 -0.00040 -0.00014 -0.00019 -0.00023 0.00028 0.00024 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00018 0.00016 -0.00006 -0.00008 -0.00022 -0.00014 -0.00018 -0.00009 0.00013 0.00001 0.00014 0.00002 0.00001 0.00013 -0.00007 0.00005 3.44696 2.59046 2.64935 1.95421 2.47502 2.69013 2.26369 2.70897 2.68369 2.68655 2.71336 2.65768 2.06447 2.70114 2.69935 2.65767 2.06797 2.68117 2.06967 2.06733 2.66319 2.65470 2.06851 2.66884 2.06757 2.67320 2.06825 2.06868 2.10017 2.06396 2.11906 2.04624 1.92850 2.07783 2.11946 2.08590 2.08966 2.09341 2.10012 2.08985 2.07313 2.12021 2.28106 1.96009 2.04189 2.10149 2.07299 2.10870 2.11421 2.07860 2.09038 2.08527 2.09630 2.10162 2.15308 2.01533 2.11464 2.13198 2.03003 2.12117 2.10164 2.07888 2.10266 2.08748 2.09383 2.10188 2.08868 2.08669 2.10781 3.12452 3.14149 -3.13909 0.00110 3.13321 -0.00957 -0.00694 3.13346 -3.13256 0.13228 -3.02841 3.14049 -0.00143 0.00006 3.14134 -3.14131 -0.00020 -0.00091 3.14020 0.00065 -3.14132 -3.14062 0.00060 0.00106 3.14144 -3.14003 0.00035 0.00574 3.12884 -3.11602 0.00708 -3.13704 0.00699 -0.01169 3.13233 -0.00052 3.14150 3.14146 0.00029 -0.00034 3.14082 -3.14072 0.00045 3.12634 -0.01355 0.00185 -3.13804 0.00723 -3.13717 -3.13692 0.00187 -0.00665 3.13968 3.13321 -0.00364 0.00219 3.13899 -3.13658 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.005874 0.001398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.626827e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 2 3 3 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 13 4 6 23 4 9 18 7 8 10 18 11 19 13 14 12 20 12 21 22 15 16 24 17 25 17 26 27 1.8241 1.3708 1.402 1.0341 1.3097 1.4235 1.1979 1.4335 1.4201 1.4217 1.4359 1.4064 1.0925 1.4293 1.4285 1.4064 1.0943 1.4188 1.0952 1.094 1.4093 1.4048 1.0946 1.4123 1.0941 1.4146 1.0945 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 6 4 2 2 2 7 6 6 10 6 6 11 3 3 13 7 7 12 8 8 12 10 10 11 1 1 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 2 3 4 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 6 23 23 9 3 7 8 8 10 18 18 11 19 19 13 14 14 12 20 20 12 21 21 11 22 22 9 15 15 16 24 24 17 25 25 17 26 26 16 27 27 120.334 118.2538 121.4121 117.2428 110.4942 119.0478 121.4389 119.5132 119.7286 119.9427 120.3287 119.7394 118.7822 121.4783 130.6987 112.3033 116.9892 120.4068 118.774 120.8192 121.1349 119.0951 119.77 119.4771 120.109 120.4139 123.3579 115.4681 121.166 122.1519 116.3139 121.534 120.411 119.1138 120.4751 119.6055 119.9653 120.4289 119.6726 119.5576 120.7692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 5 18 7 3 -1 179.027 -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 6 23 4 4 23 23 9 4 4 2 2 8 8 2 2 7 7 6 6 18 18 6 6 19 19 3 3 14 14 3 3 13 13 7 7 20 20 8 8 21 21 1 1 9 9 9 9 24 24 13 13 25 25 14 14 26 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 6 6 6 6 4 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 3 7 8 7 8 2 13 14 10 18 10 18 11 19 11 19 12 20 12 20 12 21 12 21 1 15 1 15 16 24 16 24 11 22 11 22 10 22 10 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -179.8545 0.0603 179.5424 -0.5233 -0.3696 179.5646 -179.4677 7.6741 -173.4518 179.94 -0.0812 0.0045 179.9834 -179.9841 -0.0132 -0.0502 179.9207 0.0346 -179.9862 -179.9441 0.035 0.0581 179.99 -179.912 0.0199 0.3188 179.2444 -178.5121 0.4134 -179.7279 0.4136 -0.6859 179.4557 -0.0277 179.9953 179.9936 0.0166 -0.0189 179.958 -179.9504 0.0265 179.1158 -0.7857 0.1098 -179.7917 0.4266 -179.7387 -179.7223 0.1125 -0.3885 179.8899 179.5117 -0.21 0.1252 179.8434 -179.7088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.61889999999988 AuxInfo=1/0/N:12,17,11,16,10,15,8,14,18,7,13,6,9,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,17.2,18.2/rA:27ClNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;;s2;s6;s6;s3;s7;s8;s10s11;s1s9;s9;s13;s14;s15s16;s5s7;s8;s10;s11;s12;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.039132 0.000000 3.121166 2.209567 0.000000 2.923129 1.360912 1.266735 0.000000 7.501656 3.607006 5.383658 4.935003 0.000000 4.580154 1.423200 3.510512 2.386435 3.552786 0.000000 5.931986 2.443514 4.652683 3.673839 2.583988 1.419155 0.000000 4.217840 2.478230 4.072528 2.808189 4.887306 1.412298 2.446967 0.000000 2.716868 3.543656 1.434271 2.320692 6.817239 4.706869 5.961516 4.962485 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2.405424 3.564973 0.000000 6.156279 2.443814 4.642004 3.704304 2.633610 1.433521 0.000000 4.205839 2.461589 4.133238 2.835221 4.920557 1.420150 2.465277 0.000000 2.870113 3.529999 1.423541 2.334263 6.634082 4.732124 5.967029 5.061543 0.000000 6.964789 3.741732 5.936853 4.874275 3.576035 2.469272 1.421653 2.838108 7.195987 0.000000 5.324393 3.736379 5.535287 4.240846 5.457649 2.444631 2.824102 1.406374 6.456236 2.440225 0.000000 6.620446 4.246260 6.312320 5.093560 4.919078 2.844518 2.454156 2.460568 7.408949 1.406371 1.418822 0.000000 1.824078 4.319041 2.592896 2.960056 7.714509 5.268776 6.636871 5.213349 1.429343 7.709326 6.521524 7.665890 0.000000 4.160405 4.561707 2.368625 3.569381 7.199719 5.881715 6.987174 6.381745 1.428454 8.300163 7.786157 8.652364 2.436532 0.000000 2.743020 5.709699 3.840685 4.358850 9.039833 6.676692 8.044761 6.570289 2.472661 9.113084 7.840924 9.029739 1.409288 2.807756 0.000000 4.646251 5.896414 3.695966 4.796596 8.602202 7.171374 8.335950 7.533520 2.479856 9.618122 8.922712 9.882118 2.826001 1.404790 2.444108 0.000000 4.082436 6.381755 4.274526 5.116007 9.438273 7.515604 8.805054 7.616562 2.863904 9.983942 8.948813 10.052813 2.448597 2.436805 1.412283 1.414604 0.000000 6.988910 2.830987 4.797718 4.201411 1.197853 2.484232 1.435851 3.777850 6.212936 2.478769 4.259951 3.766265 7.134613 6.992776 8.511178 8.391165 9.072024 0.000000 3.175662 2.688035 3.778752 2.491914 5.727190 2.168945 3.449200 1.092468 4.441781 3.930507 2.185391 3.457228 4.355586 5.833228 5.658070 6.864451 6.791906 4.650015 0.000000 8.040528 4.612794 6.813170 5.833850 3.544258 3.453932 2.171726 3.932332 8.126047 1.094327 3.440014 2.180004 8.721561 9.157876 10.129402 10.506785 10.948807 2.688099 5.024665 0.000000 5.377287 4.619610 6.199857 4.890325 6.552851 3.432821 3.919322 2.162259 6.950364 3.431887 1.095222 2.180751 6.797586 8.334595 8.030200 9.370165 9.237264 5.355170 2.509525 4.346889 0.000000 7.506672 5.340238 7.396369 6.163649 5.741990 3.938483 3.445832 3.449576 8.466029 2.172160 2.186639 1.093980 8.657602 9.728190 10.000051 10.941201 11.066110 4.648429 4.361192 2.515828 2.516451 0.000000 5.039805 1.034113 2.340337 2.071404 2.906075 2.132191 2.662923 3.402529 3.763708 4.077010 4.573839 4.853944 4.809308 4.516726 6.138468 5.911716 6.608422 2.482719 3.719151 4.769781 5.528585 5.932476 0.000000 5.017749 4.487073 2.476821 3.780924 6.632511 5.875284 6.809156 6.599818 2.150560 8.185902 7.997964 8.710009 3.413200 1.094611 3.901855 2.186334 3.440893 6.595165 6.217072 8.952116 8.663678 9.801363 4.196436 0.000000 2.812248 6.430173 4.745452 5.061219 9.872733 7.251661 8.660533 6.944758 3.455030 9.624027 8.117200 9.390720 2.164159 3.901790 1.094107 3.439932 2.181499 9.258175 5.946343 10.674474 8.161618 10.301156 6.969371 4.995730 0.000000 5.740448 6.724937 4.537644 5.724099 9.151958 8.050132 9.139170 8.510883 3.465250 10.463939 9.909420 10.812589 3.920445 2.169608 3.439612 1.094473 2.183404 9.062722 7.891095 11.306795 10.399118 11.884086 6.612810 2.523986 4.351101 0.000000 4.913104 7.473349 5.368472 6.197130 10.520765 8.591115 9.892312 8.639784 3.958533 11.057273 9.949047 11.087939 3.435758 3.434503 2.172143 2.187213 1.094698 10.166128 7.775893 12.030937 10.181927 12.086611 7.700541 4.357997 2.507206 2.528949 0.000000 0.8006883 0.1825413 0.1489477 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= 198 199 199 199 199 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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= 8515 NPrTT= 43769 LenC2= 7247 LenP2D= 23458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.12D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1178.44885618212 -1178.28635285821 0.162503323910 -1178.63366181559 -0.347308957384 -1178.68651357064 -0.052851755053 -1178.71277259551 -0.026259024864 -1178.72677055432 -0.013997958808 -1178.72795570304 -0.001185148727 -1178.72805516002 -0.000099456975 -1178.72807021116 -0.000015051138 -1178.72807342735 -0.000003216193 -1178.72795234381 0.000121083537 -1178.72795241355 -0.000000069734 -1178.72795243320 -0.000000019657 -1178.72795261884 -0.000000185633 -1178.72795265094 -0.000000032102 -1178.72795265180 -0.000000000861 -1178.72795265186 -0.000000000061 -1178.72795265187 -0.000000000009 -1178.72795265187 -0.000000000003 -1178.72795265 19 1.174707366315e+03 -5.245459933175e+03 1.651740793310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.50980250e-01 -1.32852549e+00 2.63391123e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 7 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 -0.026228654 -0.015454665 0.039935065 -0.014737942 -0.007656999 0.004517996 0.026342609 0.029938490 -0.017735301 -0.018501681 -0.027787696 0.010251830 -0.012227809 0.081534028 -0.035070486 0.014162627 0.010841073 -0.004829499 -0.001984733 0.000935727 -0.000316946 0.015269226 -0.000410498 -0.000129782 -0.016075448 0.005565088 -0.005054534 -0.009864262 0.004902092 -0.001722508 -0.002582962 -0.009344328 0.003779549 -0.008865635 -0.008182988 0.003627154 0.016644308 0.005526880 -0.021497977 -0.001761942 0.004376954 -0.002479419 0.003319693 -0.003316606 0.005403275 0.007491593 0.002761622 -0.009816965 0.011246773 -0.002462926 -0.000323049 0.014790091 -0.073702751 0.031669817 -0.000014742 0.002811554 -0.001127205 -0.000845684 0.001047780 -0.000444925 0.000819333 -0.001761109 0.000819145 -0.003359795 -0.001476092 0.000736417 0.004336444 0.001451316 -0.001012679 -0.002678157 0.001227389 0.000306948 0.000000021 -0.001171507 0.002132251 0.001959753 0.000774385 -0.002349567 0.003346974 -0.000966214 0.000731396 0.081534028 0.016902130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1178.74261683610 -1178.74284460085 -0.000227764760 -1178.74284702790 -0.000002427047 -1178.74284781644 -0.000000788541 -1178.74289373862 -0.000045922175 -1178.74289359603 0.000000142586 -1178.74289371811 -0.000000122078 -1178.74289400527 -0.000000287163 -1178.74289402529 -0.000000020014 -1178.74289402769 -0.000000002403 -1178.74289402799 -0.000000000297 -1178.74289402796 0.000000000025 -1178.74289402799 -0.000000000024 -1178.74289403 13 1.173902497240e+03 -5.211886571672e+03 1.635484692354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 939524096 MDV= 712072532 LenX= 712072532 LenY= 712029655 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.03258 0.25403 -0.08673 0.42949 -0.63538 -0.04509 -0.37812 -0.42986 -0.52488 0.12804 0.13040 1.26161 0.09713 -0.54375 -0.74430 0.18661 -1.76859 -1.25029 -0.39770 1.36606 2.34382 1.30510 0.79514 0.09419 -1.05764 -0.19431 2.37460 -0.58569 -0.73031 -0.72073 0.00239 0.05647 0.04148 -0.09174 -0.05295 0.03076 0.00439 -0.11671 -0.07510 -0.03275 -0.00387 0.05842 0.00140 0.00626 -0.00836 -0.03508 -0.02061 -0.03134 -0.00318 0.00305 -0.01979 -0.02077 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97479 1.00984 1.09324 0.92048 1.79736 1.79177 1.79820 0.22750 0.22833 0.22807 0.85680 0.78200 0.86102 0.83992 0.75488 0.89479 1.15919 0.83096 0.83508 0.74347 0.92773 1.06534 1.09708 0.08820 0.30891 0.34557 1.15987 0.83009 0.89574 0.82870 0.89190 1.01641 0.96462 0.03494 0.26247 0.26937 1.16009 0.82987 0.91680 0.88048 0.83395 1.00494 0.95537 -0.02535 0.20766 0.22488 1.16045 0.82961 0.95267 0.77158 0.79845 0.97211 0.92904 0.21462 0.18808 0.20293 1.17437 0.81395 0.76659 0.33330 0.85030 0.87584 0.85054 -0.06002 0.02550 0.07925 1.17423 0.81405 0.74834 0.40392 0.92579 0.86096 0.86284 -0.19016 0.04576 0.10757 1.17433 0.81411 0.75202 0.54120 0.96254 0.84592 0.82301 0.11866 0.14313 0.16880 1.17438 0.81402 0.76743 0.33189 0.85569 0.88352 0.84368 0.01464 -0.04842 0.09582 1.17441 0.81403 0.75688 0.56104 0.92833 0.85451 0.81905 0.12665 0.13830 0.16421 1.17444 0.81412 0.75871 0.53345 0.91344 0.86145 0.82044 -0.05750 0.17838 0.19652 1.17438 0.81419 0.75396 0.52598 0.93216 0.85472 0.82789 0.09667 0.10886 0.15532 1.17449 0.81394 0.74497 0.68188 0.88176 0.81960 0.82876 0.05511 0.04119 0.17196 1.17442 0.81404 0.75883 0.55141 0.92214 0.87861 0.80206 0.02839 0.18649 0.21148 1.17440 0.81409 0.75648 0.51506 0.89313 0.89920 0.82047 -0.05427 0.17232 0.20781 1.17440 0.81418 0.75606 0.51880 0.92512 0.87908 0.80722 0.04351 0.10848 0.18611 1.17443 0.81417 0.75840 0.52686 0.94183 0.86260 0.79580 0.14528 0.04797 0.16095 1.17459 0.81366 0.78546 0.34128 0.78702 0.88947 0.85831 0.27657 0.16575 0.18198 0.50844 0.20189 0.51315 0.22970 0.51446 0.24866 0.51417 0.24553 0.47905 0.17719 0.51060 0.23060 0.51094 0.23190 0.51450 0.24750 0.51431 0.24688 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 Cl N 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 -0.026848 -0.401534 -0.154114 0.011306 -0.019528 0.290372 0.246691 -0.343714 0.267369 -0.337410 -0.193434 -0.244147 -0.213666 -0.327873 -0.198700 -0.212956 -0.228275 -0.274088 0.289675 0.257152 0.236886 0.240306 0.343769 0.258795 0.257157 0.238002 0.238806 0.00000 6.04631178e-01 -8.11758005e-01 7.50270118e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5368 -2.0633 1.9070 3.2024 -84.1443 -113.8273 -116.0594 12.9123 -11.2666 -0.5212 20.5328 -9.1503 -11.3824 12.9123 -11.2666 -0.5212 27.8588 95.9530 57.9526 10.8639 -7.6647 44.8233 2.3854 20.3997 40.4177 -21.7087 -6176.1100 -1277.5493 -737.6988 276.5778 -132.2495 211.9067 363.8816 9.1314 386.8575 -1469.3199 -1456.1021 -336.9176 67.0659 -91.1918 132.9917 0 -1178.742894 4.862E-9 1.152E-5 15.2656035,-6.8030445,-8.462559,9.6000107,-8.3764738,-0.3874639 C01 [X(C13H9Cl1N4)] 0.6046312 -0.811758 0.7502701 @ -0.000010176 0.000002912 0.000007215 0.000019018 -0.000007440 0.000013160 -0.000011313 -0.000007354 0.000001054 -0.000005380 0.000001375 -0.000007732 -0.000001192 0.000040717 -0.000041949 0.000001075 0.000000605 0.000006898 0.000006446 -0.000000754 0.000006767 0.000009513 0.000003124 -0.000006480 0.000003897 0.000011574 -0.000026611 -0.000003990 0.000002194 -0.000003232 -0.000008970 0.000000415 0.000008401 0.000004851 -0.000004787 0.000009349 -0.000003163 -0.000006137 0.000009477 -0.000009602 -0.000004714 0.000009623 -0.000001854 0.000010094 0.000001105 0.000010139 -0.000003019 -0.000004034 0.000002151 0.000008099 -0.000009092 -0.000006110 -0.000052567 0.000029337 0.000002968 0.000002952 0.000002070 0.000001045 -0.000003510 0.000000828 0.000002032 0.000003584 0.000007108 0.000000752 0.000001040 0.000006479 -0.000001152 -0.000004737 -0.000011137 -0.000000673 -0.000001004 -0.000004340 0.000000919 0.000005483 0.000003858 -0.000001746 -0.000002383 -0.000007736 0.000000511 0.000004241 -0.000000388 247.61889999999988 AuxInfo=1/0/N:12,17,11,16,10,15,8,14,18,7,13,6,9,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,17.2,18.2/rA:27ClNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;;s2;s6;s6;s3;s7;s8;s10s11;s1s9;s9;s13;s14;s15s16;s5s7;s8;s10;s11;s12;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000273476 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.61889999999988 0 1 AuxInfo=1/0/N:12,17,11,16,10,15,8,14,18,7,13,6,9,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,17.2,18.2/rA:27ClNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;;s2;s6;s6;s3;s7;s8;s10s11;s1s9;s9;s13;s14;s15s16;s5s7;s8;s10;s11;s12;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22929.inp" -scrdir="/scratch/" chk=000273476-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273476 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 35 14 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 34.9688527 14.0030740 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 3 2 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| 0.000077 0.000024 0.120730 0.030146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.894198e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.7565169350 206 480 206 66 66 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 0 247.61889999999988 AuxInfo=1/0/N:12,17,11,16,10,15,8,14,18,7,13,6,9,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,17.2,18.2/rA:27ClNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;;s2;s6;s6;s3;s7;s8;s10s11;s1s9;s9;s13;s14;s15s16;s5s7;s8;s10;s11;s12;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.238591 0.000000 3.389860 2.202673 0.000000 2.980569 1.370840 1.309721 0.000000 7.804685 3.573949 5.216326 4.892457 0.000000 4.726437 1.401992 3.518101 2.405423 3.564973 0.000000 6.156279 2.443813 4.642004 3.704304 2.633610 1.433521 0.000000 4.205839 2.461588 4.133237 2.835220 4.920557 1.420150 2.465277 0.000000 2.870112 3.529999 1.423541 2.334263 6.634082 4.732123 5.967028 5.061542 0.000000 6.964790 3.741732 5.936853 4.874276 3.576035 2.469272 1.421653 2.838109 7.195987 0.000000 5.324393 3.736379 5.535286 4.240846 5.457649 2.444631 2.824101 1.406374 6.456236 2.440226 0.000000 6.620446 4.246259 6.312319 5.093560 4.919078 2.844518 2.454156 2.460569 7.408949 1.406371 1.418822 0.000000 1.824078 4.319042 2.592896 2.960056 7.714509 5.268776 6.636871 5.213349 1.429343 7.709326 6.521524 7.665890 0.000000 4.160404 4.561708 2.368625 3.569380 7.199719 5.881715 6.987174 6.381745 1.428454 8.300164 7.786156 8.652364 2.436532 0.000000 2.743020 5.709699 3.840686 4.358850 9.039833 6.676692 8.044761 6.570289 2.472661 9.113084 7.840925 9.029739 1.409288 2.807756 0.000000 4.646250 5.896414 3.695966 4.796595 8.602202 7.171374 8.335949 7.533519 2.479856 9.618122 8.922712 9.882117 2.826000 1.404790 2.444108 0.000000 4.082436 6.381755 4.274526 5.116007 9.438273 7.515604 8.805054 7.616561 2.863904 9.983943 8.948813 10.052813 2.448597 2.436805 1.412283 1.414604 0.000000 6.988909 2.830986 4.797718 4.201411 1.197854 2.484231 1.435851 3.777850 6.212935 2.478769 4.259950 3.766265 7.134613 6.992776 8.511178 8.391165 9.072024 0.000000 3.175661 2.688035 3.778751 2.491913 5.727190 2.168945 3.449200 1.092468 4.441781 3.930507 2.185392 3.457228 4.355586 5.833227 5.658070 6.864450 6.791905 4.650014 0.000000 8.040528 4.612794 6.813170 5.833850 3.544258 3.453932 2.171726 3.932332 8.126047 1.094327 3.440014 2.180004 8.721562 9.157876 10.129403 10.506785 10.948808 2.688099 5.024665 0.000000 5.377287 4.619610 6.199856 4.890325 6.552852 3.432822 3.919322 2.162259 6.950364 3.431888 1.095222 2.180751 6.797586 8.334595 8.030201 9.370164 9.237264 5.355170 2.509526 4.346890 0.000000 7.506673 5.340238 7.396369 6.163649 5.741991 3.938484 3.445832 3.449577 8.466029 2.172160 2.186640 1.093980 8.657602 9.728190 10.000052 10.941201 11.066110 4.648429 4.361193 2.515828 2.516452 0.000000 5.039805 1.034113 2.340337 2.071405 2.906074 2.132190 2.662923 3.402529 3.763708 4.077010 4.573840 4.853944 4.809309 4.516726 6.138468 5.911716 6.608422 2.482719 3.719151 4.769782 5.528586 5.932477 0.000000 5.017749 4.487073 2.476821 3.780924 6.632511 5.875284 6.809156 6.599818 2.150560 8.185903 7.997964 8.710009 3.413201 1.094612 3.901856 2.186334 3.440893 6.595165 6.217071 8.952117 8.663678 9.801363 4.196435 0.000000 2.812247 6.430173 4.745452 5.061219 9.872732 7.251660 8.660533 6.944758 3.455029 9.624027 8.117200 9.390720 2.164159 3.901789 1.094107 3.439931 2.181499 9.258175 5.946342 10.674474 8.161618 10.301156 6.969371 4.995729 0.000000 5.740448 6.724937 4.537645 5.724100 9.151958 8.050132 9.139171 8.510883 3.465250 10.463939 9.909420 10.812589 3.920446 2.169608 3.439611 1.094474 2.183404 9.062722 7.891094 11.306795 10.399118 11.884086 6.612810 2.523987 4.351101 0.000000 4.913104 7.473349 5.368472 6.197130 10.520764 8.591115 9.892312 8.639784 3.958533 11.057273 9.949047 11.087939 3.435758 3.434503 2.172143 2.187212 1.094698 10.166128 7.775893 12.030937 10.181927 12.086611 7.700541 4.357997 2.507206 2.528949 0.000000 C13H9ClN4 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 0 247.61889999999988 AuxInfo=1/0/N:12,17,11,16,10,15,8,14,18,7,13,6,9,1,5,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.3,11.3,12.3,13.3,15.1,17.2,18.2/rA:27ClNN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHH/rB:;;s2s3;;s2;s6;s6;s3;s7;s8;s10s11;s1s9;s9;s13;s14;s15s16;s5s7;s8;s10;s11;s12;s2;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8006884 0.1825413 0.1489477 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= 8515 NPrTT= 43769 LenC2= 7247 LenP2D= 23458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.12D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 197 197 198 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1178.47838308967 -1178.27195747277 0.206425616907 -1178.65304181375 -0.381084340989 -1178.68273184670 -0.029690032948 -1178.72549461711 -0.042762770410 -1178.74125697653 -0.015762359414 -1178.74267239650 -0.001415419974 -1178.74278525883 -0.000112862332 -1178.74280552252 -0.000020263687 -1178.74281330152 -0.000007779000 -1178.74287384864 -0.000060547122 -1178.74287384791 0.000000000730 -1178.74287396449 -0.000000116574 -1178.74287408423 -0.000000119747 -1178.74287410849 -0.000000024257 -1178.74287411130 -0.000000002814 -1178.74287411142 -0.000000000120 -1178.74287411146 -0.000000000040 -1178.74287411147 -0.000000000004 -1178.74287411 19 1.173902601897e+03 -5.211886847273e+03 1.635484854329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 939524096 MDV= 712072196 LenX= 712072196 LenY= 712029319 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= 21321 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= 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746234. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.10D-14 1.19D-09 XBig12= 1.46D+03 3.34D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.10D-14 1.19D-09 XBig12= 3.02D+02 4.35D+00. 81 vectors produced by pass 2 Test12= 1.10D-14 1.19D-09 XBig12= 2.04D+00 1.84D-01. 81 vectors produced by pass 3 Test12= 1.10D-14 1.19D-09 XBig12= 2.07D-03 5.83D-03. 71 vectors produced by pass 4 Test12= 1.10D-14 1.19D-09 XBig12= 4.47D-07 6.59D-05. 19 vectors produced by pass 5 Test12= 1.10D-14 1.19D-09 XBig12= 4.95D-11 8.37D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.19D-09 XBig12= 7.26D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 417 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.858 -20.620 211.940 2.520 1.404 66.305 731.666 -60.610 487.001 6.238 5.102 97.714 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1501.100S 2018-03-13T08:05:55.000+01:00 -100.71118 -14.09427 -14.08371 -14.04816 -14.02884 -9.98762 -9.98190 -9.96706 -9.96400 -9.96139 -9.93899 -9.93346 -9.93140 -9.92925 -9.92700 -9.92697 -9.92613 -9.92509 -9.19015 -7.01611 -7.00248 -7.00135 -1.00862 -0.88428 -0.84953 -0.81982 -0.79900 -0.77123 -0.73547 -0.71920 -0.69152 -0.67941 -0.63816 -0.61042 -0.57436 -0.56618 -0.55716 -0.53226 -0.50013 -0.48481 -0.45881 -0.43839 -0.43130 -0.42745 -0.42331 -0.40817 -0.40640 -0.39487 -0.38027 -0.36200 -0.35644 -0.35484 -0.34218 -0.33763 -0.32716 -0.32202 -0.31278 -0.30888 -0.30331 -0.29792 -0.27666 -0.25187 -0.24871 -0.23432 -0.21166 -0.20301 -0.11419 -0.08710 -0.05742 -0.04645 -0.03086 -0.02763 -0.02632 0.01789 0.05431 0.07908 0.08512 0.10058 0.10435 0.10508 0.12187 0.12495 0.12755 0.12847 0.14335 0.14588 0.15034 0.15474 0.18044 0.19175 0.21124 0.21275 0.22811 0.23723 0.24394 0.24720 0.25398 0.25978 0.26220 0.27275 0.27940 0.28549 0.30907 0.31136 0.32029 0.32236 0.32484 0.33057 0.33985 0.34856 0.35631 0.35699 0.35756 0.36957 0.37479 0.37591 0.37908 0.38398 0.38704 0.39208 0.39443 0.40728 0.41243 0.41573 0.41674 0.42689 0.43705 0.44962 0.45745 0.45841 0.47645 0.48332 0.50019 0.51491 0.52226 0.55331 0.56557 0.57258 0.58496 0.59049 0.59192 0.59326 0.59807 0.60396 0.63975 0.64651 0.66554 0.67690 0.68296 0.69936 0.70583 0.72569 0.73653 0.75226 0.82515 0.83999 0.86122 0.89320 0.89852 0.90746 0.92072 0.94674 0.95539 0.97250 0.98727 1.00888 1.02310 1.06731 1.09150 1.09407 1.11063 1.11720 1.13097 1.16007 1.20219 1.21120 1.24327 1.29836 1.30420 1.36635 1.43021 1.44914 1.49282 1.51841 5.87126 5.90864 5.95542 8.83404 22.23806 22.24809 22.50458 22.51453 22.55066 22.55379 22.60109 22.62665 22.63911 22.64507 22.66169 22.74698 22.75046 31.36828 31.47785 31.50221 31.56190 217.73845 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 Cl N 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 -0.026857 -0.401461 -0.154136 0.011273 -0.019535 0.290221 0.246728 -0.343685 0.267402 -0.337358 -0.193419 -0.244164 -0.213635 -0.327842 -0.198699 -0.212951 -0.228314 -0.274106 0.289656 0.257150 0.236882 0.240307 0.343757 0.258809 0.257160 0.237994 0.238822 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 N N C C C C C C C C C C C C C -0.026857 -0.057704 -0.154136 0.011273 -0.019535 0.290221 0.246728 -0.054029 0.267402 -0.080208 0.043463 -0.003857 -0.213635 -0.069033 0.058461 0.025043 0.010508 -0.274106 0.00000 -6.22055431e-01 -1.08589839e+00 -1.46568740e-01 3.76858384e+02 -2.06202561e+01 2.11939538e+02 2.52043439e+00 1.40389801e+00 6.63048897e+01 -4.5785 -2.7364 0.0003 0.0009 0.0014 2.1324 9.4309 41.2280 45.6368 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 9.0310 41.2182 45.6226 95.2294 100.8812 131.1898 170.5065 181.6256 188.2813 237.1507 249.3388 270.5996 328.9852 374.7573 388.1370 415.1881 456.0212 465.1458 500.2919 518.4874 548.1741 570.0976 582.3165 624.6290 638.7910 661.9706 719.3225 740.6909 743.5497 756.4121 768.6126 772.1615 820.2315 870.4159 887.5469 921.1182 953.6889 963.9386 988.0776 998.5241 1019.1661 1036.0834 1039.1550 1079.9614 1119.2550 1149.8006 1169.1852 1176.5466 1190.3177 1200.6543 1256.2061 1259.1734 1305.8433 1351.2777 1374.3655 1391.0649 1420.5835 1443.9112 1447.0185 1451.2261 1507.8370 1559.5944 1582.4824 1593.6546 1609.4225 2162.6470 3143.0692 3144.0323 3155.4124 3156.2449 3167.6924 3175.1004 3179.3525 3185.5670 3366.9605 8.7057 5.7318 7.1576 5.3361 10.9549 5.2536 6.5370 6.4638 5.6458 7.8429 5.5403 8.9608 5.5970 9.4541 4.2436 8.0983 3.4365 8.1483 3.5895 8.2004 3.8510 4.5181 8.0359 6.6642 6.5186 6.9927 3.1086 1.3245 4.0531 6.1322 1.3138 1.2638 6.2057 1.3986 1.3985 4.9879 1.3704 1.3701 1.3337 1.3312 7.5551 2.2034 2.0616 3.2767 1.6714 2.7623 1.0635 1.0727 2.5171 3.1975 1.6244 1.7160 1.6187 8.4040 7.5377 8.8854 2.2979 2.2984 2.5248 2.2900 2.6446 6.2765 5.4212 6.4554 6.4195 12.6234 1.0857 1.0867 1.0900 1.0912 1.0948 1.0970 1.1011 1.0980 1.0752 0.0004 0.0057 0.0088 0.0285 0.0657 0.0533 0.1120 0.1256 0.1179 0.2599 0.2029 0.3866 0.3569 0.7823 0.3767 0.8225 0.4210 1.0387 0.5293 1.2989 0.6818 0.8652 1.6055 1.5320 1.5672 1.8054 0.9477 0.4281 1.3203 2.0672 0.4573 0.4439 2.4599 0.6243 0.6491 2.4934 0.7344 0.7501 0.7672 0.7820 4.6236 1.3936 1.3116 2.2517 1.2336 2.1516 0.8566 0.8749 2.1013 2.7158 1.5103 1.6030 1.6263 9.0412 8.3887 10.1302 2.7322 2.8233 3.1148 2.8415 3.5425 8.9948 7.9988 9.6597 9.7970 34.7855 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