Gaussian 09 GINC-KIMIK2026 CBGUSER 000219742 EM64L-G09RevD.01 27-Nov-2017 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 251.60759999999988 0 1 AuxInfo=1/0/N:17,13,14,10,11,18,12,16,9,15,8,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,18.1/rA:27ClO1NNN2N1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;;s3;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s13s14;s2s4;s16;s6s9;s4;s10;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23644.inp" -scrdir="/scratch/" chk=000219742.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 000219742 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 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 3 3 3 4 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 16 17 17 17 15 16 5 7 8 7 16 19 12 18 9 10 11 12 18 13 20 14 21 22 15 23 15 24 17 25 26 27 1.7222 1.2114 1.3685 1.4059 1.4484 1.4137 1.4231 1.0239 1.3566 1.1577 1.414 1.4057 1.4031 1.4356 1.4078 1.3956 1.0919 1.3958 1.0999 1.081 1.3986 1.0912 1.398 1.0917 1.4968 1.1007 1.1051 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 7 16 3 3 3 4 3 3 10 7 7 12 8 8 13 8 8 14 5 5 9 10 10 15 11 11 15 1 1 13 2 2 4 16 16 16 25 25 26 3 3 3 4 4 4 5 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 17 17 17 7 8 8 16 19 19 12 4 9 9 10 11 11 12 18 18 13 20 20 14 21 21 9 22 22 15 23 23 15 24 24 13 14 14 4 17 17 25 26 27 26 27 27 111.1315 119.8776 128.9855 123.105 114.7779 120.5483 107.0578 125.1064 105.9146 128.8264 118.5303 119.7668 121.6927 105.8346 127.0074 127.1575 119.0338 120.4779 120.4837 119.0521 120.5735 120.3744 110.0588 122.8819 127.059 118.996 120.4393 120.5639 119.0421 120.2716 120.6846 118.8768 118.9565 122.1665 120.8853 125.4759 113.6231 112.3697 109.9162 113.1095 106.4515 107.8327 106.7971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 6 6 18 18 9 9 17 17 -1 -2 179.7479 estimate D2E/DX2|estimate D2E/DX2 179.6712 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 7 8 5 5 8 8 5 5 7 7 16 16 19 19 7 7 19 19 3 3 3 3 4 4 3 3 11 11 3 3 10 10 7 7 18 18 8 8 20 20 8 8 21 21 10 10 23 23 11 11 24 24 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 5 5 7 7 7 7 8 8 8 8 7 7 7 7 16 16 16 16 12 12 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 12 12 4 9 4 9 10 11 10 11 3 9 3 9 2 17 2 17 9 22 12 18 12 18 13 20 13 20 14 21 14 21 5 22 5 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 13 25 26 27 25 26 27 -0.51 -179.7385 176.3704 0.529 -4.4903 179.6683 -64.2032 114.654 116.7227 -64.4202 76.9268 -108.2091 -117.3184 57.5458 -9.0224 172.3454 -173.9864 7.3814 0.2847 -179.8932 -0.3313 179.9218 -175.9639 4.2892 -179.8251 0.9513 1.3408 -177.8828 179.6617 -0.292 -1.5183 178.528 0.0359 -179.7769 179.7823 -0.0305 -0.3162 -179.9958 178.9074 -0.7722 0.6663 -179.801 -179.38 0.1528 179.6596 -0.5131 -0.6612 179.1661 -179.8371 0.3357 0.6321 -179.1951 114.9215 -3.4276 -122.6889 -66.52 175.1309 55.8696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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= 7536 LenP2D= 24931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.60D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00364 0.00506 0.01327 0.01582 0.01705 0.01741 0.01787 0.01860 0.02050 0.02073 0.02095 0.02114 0.02123 0.02128 0.02131 0.02142 0.03147 0.03926 0.04780 0.05121 0.06952 0.07561 0.07780 0.09197 0.14852 0.15411 0.15819 0.15980 0.15995 0.16007 0.16070 0.16205 0.16517 0.18398 0.21850 0.22234 0.23340 0.24112 0.24225 0.24769 0.25000 0.25061 0.25081 0.25792 0.28406 0.30743 0.32460 0.33250 0.33576 0.33799 0.33897 0.34598 0.34620 0.34697 0.35857 0.36344 0.38062 0.39794 0.41392 0.41902 0.42182 0.43269 0.43767 0.44185 0.44954 0.45228 0.45783 0.45974 0.47637 0.49857 0.53390 0.58047 0.90091 1.21075 RFO step: Lambda=-3.60114692D-09. 1 2 0.00035724 0.00000013 0.00000013 0.00000007 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 A44 A45 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 3.44021 2.38259 2.64966 2.63105 2.71843 2.67087 2.66325 1.93427 2.56576 2.26205 2.67525 2.67433 2.67023 2.70619 2.68690 2.66312 2.06565 2.66783 2.06751 2.05577 2.66398 2.06606 2.66078 2.06627 2.87495 2.08901 2.08020 2.08580 1.94946 2.06485 2.26797 2.16754 2.03930 2.05158 1.83136 2.19585 1.85475 2.22735 2.06282 2.10803 2.11178 1.84119 2.19641 2.24549 2.08850 2.08850 2.10613 2.08328 2.10069 2.09819 1.94800 2.09670 2.23845 2.07545 2.10422 2.10351 2.08012 2.09911 2.10369 2.07710 2.07935 2.12668 2.12495 2.15809 2.00008 1.90248 1.90448 1.97749 1.87816 1.89098 1.90772 3.14125 3.13345 0.00383 3.10416 3.03283 -0.00559 -0.06137 -3.09979 -0.70680 2.39918 2.38478 -0.79243 1.53441 -1.73232 -1.85090 1.16555 -0.20469 2.92520 -3.10099 0.02890 -0.00053 3.13270 0.00491 3.13292 -3.03105 0.09696 3.13346 0.00329 0.02757 -3.10260 -3.14076 -0.04784 -0.03579 3.05712 -0.00279 -3.13517 -3.13028 0.02052 -0.00060 3.13948 3.12945 -0.01366 0.01694 3.13419 -3.07604 0.04121 3.13529 -0.01817 -0.00478 3.12494 3.13964 0.00994 0.02246 -3.10725 1.43846 -0.60813 -2.73783 -1.69117 2.54542 0.41573 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00007 0.00003 -0.00010 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00005 -0.00017 -0.00014 -0.00023 -0.00020 -0.00029 -0.00029 -0.00018 -0.00018 0.00023 0.00036 0.00012 0.00025 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00005 -0.00002 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00134 0.00127 0.00130 0.00121 0.00113 0.00117 0.00005 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00005 0.00004 0.00001 0.00008 0.00005 0.00014 0.00013 0.00009 0.00008 -0.00009 -0.00005 0.00012 0.00016 0.00001 0.00008 -0.00021 -0.00013 0.00002 0.00003 0.00000 -0.00002 -0.00003 -0.00006 -0.00003 0.00003 -0.00002 0.00004 -0.00002 -0.00010 -0.00003 -0.00011 -0.00001 -0.00002 0.00002 0.00001 0.00006 0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00013 0.00007 -0.00005 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00019 -0.00016 -0.00019 -0.00027 -0.00024 -0.00027 0.00006 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00004 0.00010 0.00004 -0.00009 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 -0.00009 0.00002 0.00000 0.00013 0.00010 -0.00003 0.00000 -0.00014 -0.00011 -0.00037 -0.00034 -0.00005 -0.00002 0.00024 0.00045 -0.00009 0.00012 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00005 0.00002 0.00005 -0.00001 0.00002 -0.00004 -0.00010 -0.00002 -0.00008 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00008 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00115 0.00110 0.00111 0.00094 0.00089 0.00090 3.44027 2.38258 2.64968 2.63105 2.71844 2.67086 2.66325 1.93427 2.56575 2.26205 2.67525 2.67433 2.67023 2.70620 2.68691 2.66313 2.06565 2.66784 2.06750 2.05578 2.66398 2.06606 2.66078 2.06627 2.87494 2.08904 2.08019 2.08579 1.94945 2.06483 2.26799 2.16761 2.03930 2.05158 1.83137 2.19586 1.85476 2.22733 2.06281 2.10802 2.11179 1.84119 2.19641 2.24549 2.08849 2.08850 2.10614 2.08328 2.10068 2.09820 1.94800 2.09671 2.23845 2.07545 2.10423 2.10351 2.08011 2.09912 2.10370 2.07709 2.07934 2.12670 2.12496 2.15813 2.00004 1.90258 1.90452 1.97740 1.87813 1.89094 1.90773 3.14125 3.13345 0.00383 3.10407 3.03286 -0.00559 -0.06124 -3.09969 -0.70682 2.39917 2.38464 -0.79255 1.53404 -1.73266 -1.85095 1.16553 -0.20445 2.92564 -3.10108 0.02902 -0.00053 3.13272 0.00491 3.13290 -3.03107 0.09691 3.13348 0.00334 0.02757 -3.10257 -3.14080 -0.04795 -0.03581 3.05704 -0.00279 -3.13519 -3.13026 0.02053 -0.00057 3.13949 3.12945 -0.01367 0.01696 3.13418 -3.07596 0.04126 3.13527 -0.01820 -0.00479 3.12493 3.13964 0.00994 0.02249 -3.10721 1.43962 -0.60703 -2.73671 -1.69023 2.54631 0.41663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002631 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.438780e-09 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 3 3 3 4 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 16 17 17 17 15 16 5 7 8 7 16 19 12 18 9 10 11 12 18 13 20 14 21 22 15 23 15 24 17 25 26 27 1.8205 1.2608 1.4021 1.3923 1.4385 1.4134 1.4093 1.0236 1.3577 1.197 1.4157 1.4152 1.413 1.4321 1.4218 1.4093 1.0931 1.4118 1.0941 1.0879 1.4097 1.0933 1.408 1.0934 1.5214 1.1055 1.1008 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 5 5 7 7 7 16 3 3 3 4 3 3 10 7 7 12 8 8 13 8 8 14 5 5 9 10 10 15 11 11 15 1 1 13 2 2 4 16 16 16 25 25 26 3 3 3 4 4 4 5 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 17 17 17 7 8 8 16 19 19 12 4 9 9 10 11 11 12 18 18 13 20 20 14 21 21 9 22 22 15 23 23 15 24 24 13 14 14 4 17 17 25 26 27 26 27 27 111.6956 118.3071 129.9453 124.1911 116.8431 117.547 104.9295 125.8129 106.2695 127.6176 118.1909 120.781 120.996 105.4923 125.8453 128.6572 119.6623 119.6621 120.6724 119.363 120.3608 120.2172 111.6122 120.1319 128.2538 118.9146 120.563 120.5223 119.1822 120.2702 120.5328 119.0088 119.1378 121.85 121.7507 123.6493 114.5963 109.004 109.1185 113.3016 107.6104 108.3453 109.3041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 6 18 9 17 -1 179.9803 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 7 8 5 5 8 8 5 5 7 7 16 16 19 19 7 7 19 19 3 3 3 3 4 4 3 3 11 11 3 3 10 10 7 7 18 18 8 8 20 20 8 8 21 21 10 10 23 23 11 11 24 24 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 5 5 7 7 7 7 8 8 8 8 7 7 7 7 16 16 16 16 12 12 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 12 12 4 9 4 9 10 11 10 11 3 9 3 9 2 17 2 17 9 22 12 18 12 18 13 20 13 20 14 21 14 21 5 22 5 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 13 25 26 27 25 26 0.2196 177.8554 173.7685 -0.3201 -3.5162 -177.6049 -40.4964 137.4626 136.6379 -45.4031 87.9153 -99.2547 -106.0487 66.7814 -11.7277 167.6014 -177.6735 1.6556 -0.0302 179.4907 0.2814 179.5029 -173.6663 5.5553 179.5342 0.1888 1.5798 -177.7657 -179.9521 -2.7412 -2.0507 175.1603 -0.1598 -179.6321 -179.3517 1.1759 -0.0342 179.8788 179.3045 -0.7825 0.9709 179.576 -176.2442 2.3609 179.6391 -1.041 -0.2739 179.046 179.8883 0.5693 1.2869 -178.0321 82.4179 -34.8434 -156.8659 -96.8968 145.8419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.60759999999988 AuxInfo=1/0/N:17,13,14,10,11,18,12,16,9,15,8,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,18.1/rA:27ClO1NNN2N1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;;s3;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s13s14;s2s4;s16;s6s9;s4;s10;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.507825 0.000000 5.926358 3.334179 0.000000 6.880570 2.294033 2.502239 0.000000 6.712277 4.427392 1.368528 3.642841 0.000000 10.493537 5.230683 4.768429 3.957283 4.788590 0.000000 6.899387 2.826178 1.405894 1.413721 2.288373 3.596500 0.000000 4.478075 3.493311 1.448353 3.131541 2.438312 6.131752 2.576110 0.000000 8.130246 3.854280 2.250844 2.550453 2.288550 2.565489 1.414046 3.673490 0.000000 3.987006 4.801184 2.453288 4.113409 3.083207 7.033623 3.599821 1.405717 4.578834 0.000000 3.987810 2.912066 2.466607 3.480119 3.476680 6.767155 3.271950 1.403075 4.465619 2.452964 0.000000 7.979250 4.676963 2.191478 3.660972 1.356645 3.620182 2.273395 3.564671 1.435610 4.287271 4.513620 0.000000 2.692364 5.480371 3.730049 5.120360 4.393052 8.346991 4.829789 2.414150 5.912930 1.395633 2.820442 5.645083 0.000000 2.692925 3.934560 3.738644 4.626132 4.677809 8.123443 4.590220 2.412261 5.825530 2.819689 1.395824 5.818979 2.447944 0.000000 1.722246 5.102375 4.204157 5.310048 5.024954 8.803749 5.207358 2.755860 6.413330 2.407567 2.407752 6.269776 1.398627 1.397990 0.000000 6.775739 1.211412 3.334764 1.423092 4.533876 4.755794 2.494283 3.619183 3.595349 4.765790 3.387461 4.656037 5.525504 4.392827 5.346428 0.000000 7.413531 2.410907 4.702998 2.443893 5.937805 5.452814 3.783404 4.860052 4.803259 5.833564 4.564496 5.994587 6.433489 5.309488 6.182507 1.496772 0.000000 9.415242 4.482773 3.624602 3.148948 3.648506 1.157725 2.525431 5.010023 1.407780 5.915485 5.701384 2.546419 7.238693 7.064573 7.712295 4.078095 5.012380 0.000000 7.434572 3.203531 3.193443 1.023877 4.234486 3.846871 2.064028 3.838952 2.903134 4.584753 4.339775 4.106434 5.590791 5.389918 5.914960 2.134167 2.593836 3.212117 0.000000 4.856838 5.496756 2.671995 4.411337 2.976682 6.872660 3.746417 2.173766 4.484559 1.091887 3.439190 4.063445 2.164743 3.911351 3.404046 5.320869 6.374108 5.777527 4.713816 0.000000 4.863137 2.099814 2.699485 3.305437 3.672067 6.379954 3.170728 2.179049 4.279300 3.447837 1.099883 4.481287 3.920227 2.170404 3.410848 2.896436 4.148448 5.382603 4.279378 4.344481 0.000000 8.856219 5.650371 3.226434 4.683784 2.145059 3.827341 3.325183 4.533790 2.258279 5.143508 5.483323 1.080956 6.488323 6.761145 7.169623 5.667986 6.989307 2.948773 5.062057 4.804165 5.434132 0.000000 2.842673 6.534126 4.614226 6.005895 5.142234 9.132763 5.709397 3.410075 6.722497 2.163671 3.911477 6.380363 1.091163 3.432868 2.167687 6.501196 7.329640 8.034687 6.363499 2.502383 5.011252 7.152697 0.000000 2.846224 4.116636 4.625641 5.247785 5.567874 8.767483 5.347289 3.407350 6.584870 3.911322 2.162529 6.649800 3.434321 1.091722 2.168854 4.731405 5.510759 7.754302 6.048047 5.002957 2.502324 7.585301 4.329481 0.000000 8.472558 3.116586 5.244584 2.803262 6.367983 4.974519 4.107685 5.639456 4.867179 6.617736 5.487003 6.194077 7.338032 6.336691 7.192539 2.169272 1.100658 4.760954 2.689743 7.038457 5.023554 7.110974 8.212767 6.573931 0.000000 7.504327 2.577508 5.416376 3.383716 6.655144 6.291919 4.620862 5.420587 5.652140 6.445557 4.848335 6.782473 6.893839 5.430669 6.424496 2.142050 1.105068 5.876748 3.673063 7.109869 4.307360 7.772647 7.821106 5.409933 1.766790 0.000000 7.048995 3.161652 4.917987 2.735898 6.219501 6.037834 4.125102 4.890320 5.254339 5.636423 4.692036 6.391987 6.115418 5.256367 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4.865286 0.000000 7.039949 2.877794 1.392291 1.413365 2.312535 3.633267 0.000000 4.611698 3.822445 1.438529 3.143978 2.438912 6.162041 2.565097 0.000000 8.259942 3.815029 2.246558 2.538576 2.307934 2.618850 1.415680 3.662763 0.000000 4.102280 5.231163 2.448593 4.340626 2.902020 7.138051 3.692856 1.415195 4.591158 0.000000 4.106643 3.214555 2.479210 3.274607 3.632557 6.750108 3.182778 1.413026 4.461608 2.461509 0.000000 8.075663 4.717858 2.188695 3.648187 1.357744 3.687555 2.266709 3.545514 1.432056 4.162305 4.609383 0.000000 2.791155 5.987426 3.742823 5.343862 4.268987 8.461872 4.923388 2.441883 5.940714 1.409265 2.840528 5.555760 0.000000 2.791571 4.335909 3.762488 4.516525 4.797581 8.136611 4.551602 2.438444 5.841112 2.834452 1.411757 5.899850 2.462664 0.000000 1.820482 5.597673 4.229461 5.391115 5.031731 8.877730 5.246157 2.791235 6.443095 2.427851 2.431879 6.272598 1.409718 1.408025 0.000000 7.220424 1.260814 3.414464 1.409329 4.625593 4.569340 2.494498 3.804017 3.529657 5.139670 3.403343 4.643719 5.950493 4.531616 5.674931 0.000000 7.942634 2.455589 4.797199 2.466899 6.039012 5.213558 3.806151 5.066400 4.746233 6.305462 4.544400 5.984929 6.977571 5.432518 6.577936 1.521361 0.000000 9.554499 4.319408 3.627181 3.113136 3.685548 1.197023 2.526516 5.004880 1.421848 5.967160 5.668476 2.572208 7.301905 7.059477 7.750511 3.914660 4.832584 0.000000 7.462141 3.224976 3.149028 1.023573 4.240801 3.966960 2.086096 3.749481 2.964767 4.752206 3.984359 4.123591 5.725886 5.100912 5.848541 2.090023 2.560728 3.297740 0.000000 4.971080 5.899773 2.654847 4.738769 2.637848 7.010904 3.884710 2.174568 4.492999 1.093095 3.445512 3.835331 2.180035 3.927298 3.426555 5.733408 6.923231 5.850393 5.050959 0.000000 4.969251 2.203970 2.718403 2.893068 3.924865 6.320677 3.010664 2.180925 4.275755 3.450670 1.094077 4.659085 3.933127 2.178247 3.426546 2.628031 3.811766 5.323080 3.741864 4.344481 0.000000 8.929216 5.679302 3.224997 4.683044 2.123643 3.927431 3.330281 4.509544 2.272303 4.958966 5.613395 1.087869 6.339545 6.866188 7.154651 5.654873 6.974463 3.004771 5.103092 4.470856 5.678866 0.000000 2.921120 7.070957 4.625418 6.309552 4.952391 9.278630 5.835754 3.437897 6.754551 2.179052 3.933753 6.242268 1.093310 3.450109 2.179028 6.995798 7.990957 8.118694 6.611500 2.522850 5.026094 6.923755 0.000000 2.922866 4.460898 4.652980 5.045579 5.740676 8.751670 5.277685 3.433284 6.599670 3.927653 2.178272 6.774832 3.450402 1.093423 2.177706 4.766958 5.484925 7.732036 5.643422 5.020409 2.513855 7.757078 4.348499 0.000000 9.016147 2.925874 5.413765 3.024386 6.528123 4.818855 4.251426 5.896469 4.912424 7.171290 5.471825 6.254962 7.946091 6.448885 7.608019 2.152178 1.105456 4.683432 3.052059 7.707499 4.673468 7.156975 8.961823 6.507431 0.000000 7.763602 2.655299 5.410915 3.320106 6.706062 6.220778 4.596686 5.452996 5.634521 6.689193 4.659638 6.788869 7.181480 5.335804 6.570472 2.150186 1.100796 5.815220 3.530382 7.432752 3.858099 7.800006 8.210829 5.167838 1.780478 0.000000 7.877805 3.338201 4.974232 2.601502 6.240280 5.455545 4.013954 5.173200 4.987081 6.258873 4.780272 6.217421 6.888857 5.572098 6.564436 2.204840 1.103758 5.083158 2.283450 6.825135 4.262488 7.217508 7.831169 5.698398 1.791197 1.798153 0.000000 0.7194753 0.2031126 0.1660647 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= 198 198 198 198 198 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 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= 7496 LenP2D= 24746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.01D-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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1215.54924033102 -1215.42732113965 0.121919191374 -1215.75521261851 -0.327891478858 -1215.77491381877 -0.019701200266 -1215.85667791753 -0.081764098756 -1215.86215620879 -0.005478291262 -1215.86347388267 -0.001317673883 -1215.86359644794 -0.000122565266 -1215.86361726665 -0.000020818710 -1215.86362073898 -0.000003472332 -1215.86361549514 0.000005243842 -1215.86361572526 -0.000000230121 -1215.86361556968 0.000000155580 -1215.86361592831 -0.000000358633 -1215.86361594896 -0.000000020641 -1215.86361594948 -0.000000000523 -1215.86361594958 -0.000000000101 -1215.86361594959 -0.000000000010 -1215.86361595 18 1.211718470933e+03 -5.467925667634e+03 1.733175527012e+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. 8.07124320e-01 -1.12839081e+00 -1.01106252e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.043438288 -0.015869036 0.004184885 0.016152871 0.020249847 0.063895878 -0.011930353 -0.016712613 0.000411680 -0.001620509 0.006531117 -0.001831953 0.005923549 0.026806730 0.000717580 -0.086207758 -0.015169422 -0.010089312 0.006651287 -0.000611989 0.001097766 -0.011908840 0.003326622 -0.003010377 0.009250211 0.004283757 0.001760653 -0.006105563 0.004726191 -0.003616234 -0.010003849 0.000417572 0.008219948 0.002259923 -0.014934791 -0.001195973 0.003722193 0.003383259 -0.006380187 0.000938589 -0.003452255 0.005892198 -0.021899899 0.007372530 -0.001877200 -0.015735725 -0.009303066 -0.062083368 -0.002590125 -0.020814874 0.005179404 0.074712348 0.010438418 0.008666011 0.000394258 -0.004963876 0.002419409 -0.001410318 0.000449105 -0.000721447 0.002776002 0.001301665 -0.004633864 0.001423472 0.005437307 0.000190192 0.001636323 -0.000055315 -0.000861419 0.000966645 -0.000510964 0.000857591 -0.003179857 0.002252522 -0.002265839 0.000359836 0.003707280 -0.000562806 0.001987003 0.001714278 -0.004363217 0.086207758 0.018564885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1215.87912631504 -1215.87914966474 -0.000023349702 -1215.87922600002 -0.000076335275 -1215.87922469373 0.000001306287 -1215.87922649569 -0.000001801959 -1215.87922644026 0.000000055431 -1215.87922652610 -0.000000085841 -1215.87922652739 -0.000000001285 -1215.87922652760 -0.000000000210 -1215.87922652766 -0.000000000059 -1215.87922652764 0.000000000014 -1215.87922653 11 1.210990696765e+03 -5.431638227127e+03 1.715347387474e+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 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 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0.69382 -0.50564 -0.15551 0.48404 -0.06836 0.41800 -1.12060 -0.29127 0.52402 0.18808 -0.53388 0.04823 -0.65971 0.19204 1.08136 0.44037 0.64498 1.07210 -1.19973 0.28698 -0.06755 0.00365 1.12386 -0.00675 0.07920 0.10055 -0.03626 -0.28845 0.16880 -0.08737 -0.01010 0.00298 -0.00386 0.00339 -0.01917 -0.04463 -0.04917 -0.02519 -0.00786 0.00273 0.02339 -0.12194 -0.02161 -0.00107 0.00267 0.02174 -0.00563 -0.01522 0.01958 0.00496 -0.00795 -0.00054 -0.00395 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22402 0.97464 1.01032 1.08933 0.92764 1.78374 1.80098 1.80275 0.22874 0.22765 0.22752 0.68200 0.89867 0.92109 0.59579 0.93485 0.96824 1.13252 0.85917 0.97401 0.86641 1.02816 1.26955 1.08007 0.37386 0.40612 0.25013 1.15930 0.83084 0.83698 0.76072 0.99816 0.93466 1.11228 0.14499 0.08357 0.41720 1.15913 0.83113 0.82266 0.71766 1.19642 0.94561 0.98451 0.48801 0.12259 0.16644 1.16011 0.82997 0.91555 0.82334 1.05074 0.85501 0.90510 0.12797 0.05196 0.28901 1.16045 0.82961 0.95282 0.77678 1.04866 0.81076 0.83967 0.16470 0.21093 0.23192 1.17427 0.81417 0.75614 0.28956 0.84954 0.84029 0.88096 0.02346 -0.07962 0.18309 1.17434 0.81412 0.76428 0.30047 0.80118 0.89397 0.89384 -0.09473 -0.01758 -0.02770 1.17420 0.81412 0.74728 0.40736 0.87735 0.90940 0.88131 -0.03934 -0.16790 0.24357 1.17438 0.81406 0.75634 0.54542 0.90590 0.86168 0.84725 0.05610 0.19954 0.20232 1.17437 0.81400 0.75572 0.56075 0.93791 0.83543 0.84722 0.10839 0.15730 0.17852 1.17437 0.81411 0.76879 0.54254 0.84803 0.95497 0.79789 0.11920 0.15365 0.21790 1.17438 0.81410 0.75386 0.52710 0.93082 0.84016 0.84655 0.08226 0.09166 0.13053 1.17438 0.81409 0.75349 0.53303 0.90071 0.85965 0.85744 -0.03885 0.19493 0.15433 1.17451 0.81399 0.75237 0.65249 0.77057 0.87181 0.88781 -0.03385 0.11015 0.11940 1.17463 0.81409 0.79819 0.24970 0.72411 0.89718 0.83047 0.14312 0.06035 0.05166 1.17417 0.81433 0.72586 0.71950 0.93799 0.86584 0.94069 0.22983 0.15118 0.21656 1.17456 0.81368 0.78394 0.30267 0.94292 0.79975 0.79659 0.13396 0.25701 0.20665 0.48890 0.18354 0.50962 0.21528 0.50546 0.18410 0.50913 0.20573 0.51044 0.22739 0.51037 0.22601 0.50095 0.23196 0.50359 0.23181 0.50882 0.26664 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 O N N N N C C C C C C C C C C C C H H H H H H H H H -0.041802 -0.240013 -0.278697 -0.434163 -0.008767 -0.026291 0.268151 0.497809 0.152650 -0.362998 -0.369604 -0.391454 -0.191424 -0.203183 -0.119270 0.256508 -0.775952 -0.211728 0.327554 0.275094 0.310440 0.285133 0.262170 0.263613 0.267091 0.264592 0.224540 0.00000 7.07209277e-01 -9.37024832e-01 -1.16206263e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7975 -2.3817 -2.9537 4.1985 -137.2906 -97.8347 -113.2317 6.1694 -1.3397 -1.0729 -21.1716 18.2843 2.8873 6.1694 -1.3397 -1.0729 -62.1897 4.7195 -25.3908 -85.6828 11.4624 4.7211 -35.0718 14.5436 -7.8366 -16.9014 -7166.6224 -1460.2421 -534.7250 334.0546 -348.4117 161.6434 212.4158 -126.1585 275.9828 -1201.0775 -1105.5028 -339.6894 44.2294 -38.9130 53.7620 0 -1215.8792265 4.801E-9 6.165E-6 -15.7405741,13.5939291,2.1466451,4.5868153,-0.9960132,-0.7976811 C01 [X(C12H9Cl1N4O1)] 0.7072093 -0.9370248 -1.1620626 @ 0.000013820 -0.000006214 0.000000692 0.000009916 -0.000003436 -0.000010437 -0.000003560 -0.000008200 0.000001854 -0.000011473 0.000004486 0.000000241 -0.000003850 0.000004177 -0.000002163 0.000001079 0.000001573 0.000000323 0.000008121 0.000000181 -0.000009417 0.000005632 0.000002531 0.000001932 0.000003579 -0.000005493 0.000002209 -0.000002778 0.000002361 -0.000005568 -0.000005777 -0.000005428 -0.000001633 0.000006752 0.000003687 0.000000664 0.000003296 -0.000001627 -0.000000505 0.000003504 -0.000004662 0.000002682 -0.000015014 0.000004056 -0.000002411 -0.000021299 0.000002146 0.000012554 0.000024326 0.000012754 -0.000001604 -0.000003588 0.000000392 -0.000001284 0.000003672 0.000000772 0.000002346 -0.000000492 -0.000000935 -0.000000320 -0.000000685 0.000004200 0.000001125 -0.000000279 0.000000783 -0.000001874 0.000000671 -0.000001894 -0.000000983 0.000000109 0.000000236 -0.000000060 -0.000007327 -0.000004859 0.000002833 -0.000005099 -0.000005014 0.000003323 -0.000003253 0.000003427 0.000005480 251.60759999999988 AuxInfo=1/0/N:17,13,14,10,11,18,12,16,9,15,8,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,18.1/rA:27ClO1NNN2N1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;;s3;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s13s14;s2s4;s16;s6s9;s4;s10;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000219742 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.60759999999988 0 1 AuxInfo=1/0/N:17,13,14,10,11,18,12,16,9,15,8,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,18.1/rA:27ClO1NNN2N1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;;s3;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s13s14;s2s4;s16;s6s9;s4;s10;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12622.inp" -scrdir="/scratch/" chk=000219742-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 000219742 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 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| 0.000111 0.000034 0.166785 0.033198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.400319e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.4209492581 206 480 206 67 67 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 0 251.60759999999988 AuxInfo=1/0/N:17,13,14,10,11,18,12,16,9,15,8,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,18.1/rA:27ClO1NNN2N1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;;s3;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s13s14;s2s4;s16;s6s9;s4;s10;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.115359 0.000000 6.049895 3.510716 0.000000 7.066233 2.333657 2.497794 0.000000 6.809164 4.606075 1.402139 3.670754 0.000000 10.668632 5.027456 4.807865 3.943261 4.865286 0.000000 7.039949 2.877794 1.392292 1.413365 2.312535 3.633267 0.000000 4.611698 3.822445 1.438529 3.143978 2.438912 6.162042 2.565098 0.000000 8.259941 3.815029 2.246558 2.538575 2.307934 2.618850 1.415679 3.662763 0.000000 4.102279 5.231162 2.448593 4.340626 2.902021 7.138051 3.692856 1.415194 4.591158 0.000000 4.106643 3.214555 2.479210 3.274607 3.632557 6.750109 3.182779 1.413026 4.461608 2.461509 0.000000 8.075663 4.717857 2.188694 3.648187 1.357743 3.687556 2.266708 3.545514 1.432056 4.162304 4.609383 0.000000 2.791155 5.987426 3.742823 5.343862 4.268987 8.461873 4.923388 2.441882 5.940714 1.409265 2.840527 5.555760 0.000000 2.791571 4.335908 3.762488 4.516526 4.797582 8.136612 4.551602 2.438444 5.841112 2.834451 1.411757 5.899850 2.462664 0.000000 1.820481 5.597672 4.229461 5.391115 5.031732 8.877731 5.246157 2.791235 6.443095 2.427851 2.431879 6.272598 1.409718 1.408025 0.000000 7.220424 1.260813 3.414465 1.409329 4.625593 4.569340 2.494499 3.804017 3.529657 5.139670 3.403344 4.643719 5.950494 4.531617 5.674932 0.000000 7.942635 2.455589 4.797199 2.466899 6.039012 5.213557 3.806151 5.066401 4.746232 6.305462 4.544401 5.984929 6.977571 5.432519 6.577937 1.521360 0.000000 9.554499 4.319409 3.627181 3.113135 3.685547 1.197023 2.526515 5.004880 1.421848 5.967160 5.668476 2.572208 7.301905 7.059477 7.750511 3.914660 4.832584 0.000000 7.462141 3.224976 3.149028 1.023573 4.240801 3.966961 2.086096 3.749481 2.964766 4.752206 3.984360 4.123591 5.725886 5.100913 5.848541 2.090024 2.560729 3.297739 0.000000 4.971080 5.899772 2.654847 4.738770 2.637848 7.010904 3.884710 2.174568 4.492999 1.093096 3.445512 3.835330 2.180035 3.927299 3.426555 5.733409 6.923231 5.850392 5.050959 0.000000 4.969252 2.203970 2.718404 2.893068 3.924865 6.320677 3.010664 2.180926 4.275755 3.450670 1.094077 4.659084 3.933127 2.178248 3.426547 2.628031 3.811766 5.323080 3.741865 4.344482 0.000000 8.929216 5.679302 3.224996 4.683044 2.123642 3.927432 3.330281 4.509543 2.272303 4.958966 5.613394 1.087869 6.339545 6.866188 7.154650 5.654873 6.974462 3.004770 5.103092 4.470855 5.678865 0.000000 2.921120 7.070957 4.625418 6.309553 4.952392 9.278630 5.835754 3.437897 6.754551 2.179053 3.933753 6.242268 1.093311 3.450109 2.179029 6.995799 7.990958 8.118694 6.611500 2.522850 5.026095 6.923755 0.000000 2.922867 4.460897 4.652980 5.045579 5.740676 8.751670 5.277685 3.433283 6.599670 3.927652 2.178272 6.774832 3.450402 1.093422 2.177706 4.766957 5.484925 7.732035 5.643422 5.020409 2.513855 7.757077 4.348499 0.000000 9.016147 2.925874 5.413766 3.024386 6.528123 4.818855 4.251427 5.896469 4.912424 7.171290 5.471826 6.254962 7.946091 6.448886 7.608019 2.152178 1.105455 4.683433 3.052060 7.707499 4.673468 7.156975 8.961823 6.507431 0.000000 7.763602 2.655298 5.410915 3.320106 6.706062 6.220778 4.596686 5.452996 5.634521 6.689192 4.659638 6.788868 7.181480 5.335804 6.570472 2.150185 1.100796 5.815220 3.530383 7.432752 3.858098 7.800005 8.210829 5.167838 1.780478 0.000000 7.877806 3.338201 4.974233 2.601502 6.240280 5.455545 4.013955 5.173201 4.987080 6.258873 4.780273 6.217420 6.888857 5.572098 6.564436 2.204840 1.103759 5.083158 2.283450 6.825136 4.262488 7.217507 7.831170 5.698399 1.791197 1.798153 0.000000 C12H9ClN4O 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 0 251.60759999999988 AuxInfo=1/0/N:17,13,14,10,11,18,12,16,9,15,8,7,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.2,18.1/rA:27ClO1NNN2N1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;;s3;;s3s4;s3;s7;s8;s8;s5s9;s10;s11;s1s13s14;s2s4;s16;s6s9;s4;s10;s11;s12;s13;s14;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7194753 0.2031126 0.1660647 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= 7496 LenP2D= 24746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.01D-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= 198 198 198 198 198 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1215.56926885812 -1214.89751676625 0.671752091877 -1215.43818019199 -0.540663425741 -1215.80674209304 -0.368561901053 -1215.84216824002 -0.035426146979 -1215.87103464419 -0.028866404174 -1215.87704617240 -0.006011528209 -1215.87865756966 -0.001611397260 -1215.87903450038 -0.000376930716 -1215.87911375233 -0.000079251955 -1215.87912185778 -0.000008105446 -1215.87912487600 -0.000003018219 -1215.87921511770 -0.000090241704 -1215.87921529324 -0.000000175535 -1215.87921523098 0.000000062256 -1215.87921553765 -0.000000306671 -1215.87921555919 -0.000000021540 -1215.87921555984 -0.000000000646 -1215.87921555994 -0.000000000099 -1215.87921555996 -0.000000000022 -1215.87921555995 0.000000000010 -1215.87921556 21 1.210990735958e+03 -5.431638266475e+03 1.715347365699e+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=231746185. 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= 1.11D-14 1.19D-09 XBig12= 5.73D+02 1.67D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.11D-14 1.19D-09 XBig12= 2.51D+02 3.63D+00. 81 vectors produced by pass 2 Test12= 1.11D-14 1.19D-09 XBig12= 1.97D+00 1.86D-01. 81 vectors produced by pass 3 Test12= 1.11D-14 1.19D-09 XBig12= 2.41D-03 6.77D-03. 71 vectors produced by pass 4 Test12= 1.11D-14 1.19D-09 XBig12= 6.88D-07 6.67D-05. 17 vectors produced by pass 5 Test12= 1.11D-14 1.19D-09 XBig12= 9.56D-11 1.46D-06. 3 vectors produced by pass 6 Test12= 1.11D-14 1.19D-09 XBig12= 2.04D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 415 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.392 -9.514 160.317 -2.118 5.683 91.334 484.452 -9.717 302.815 -9.772 24.117 176.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1766.800S 2017-11-27T19:58:00.000+01:00 -100.71641 -18.76684 -14.11847 -14.07283 -14.05777 -14.02858 -10.03877 -10.02021 -9.98625 -9.98177 -9.96719 -9.96513 -9.96099 -9.94099 -9.94056 -9.93978 -9.93700 -9.92687 -9.19541 -7.02122 -7.00748 -7.00701 -1.00639 -0.98156 -0.88989 -0.84936 -0.83729 -0.81124 -0.76895 -0.75961 -0.71247 -0.70144 -0.68947 -0.62631 -0.60138 -0.58820 -0.57996 -0.54924 -0.54166 -0.49869 -0.47915 -0.46130 -0.45519 -0.44385 -0.43086 -0.42419 -0.41971 -0.41099 -0.40543 -0.38640 -0.37326 -0.37091 -0.36022 -0.35040 -0.34435 -0.33574 -0.31660 -0.31436 -0.30979 -0.28358 -0.28043 -0.27213 -0.26178 -0.25841 -0.25055 -0.23516 -0.23063 -0.09310 -0.06904 -0.06432 -0.05771 -0.04662 -0.03349 -0.02650 0.02682 0.06021 0.06723 0.07241 0.08452 0.09325 0.10127 0.10871 0.12114 0.12667 0.12799 0.13153 0.14104 0.14696 0.15508 0.15978 0.18238 0.19479 0.19833 0.20495 0.20709 0.22533 0.23179 0.24063 0.25277 0.25775 0.25943 0.27533 0.27593 0.28828 0.29188 0.30241 0.30941 0.31577 0.32343 0.32606 0.32888 0.33925 0.34846 0.35030 0.36404 0.37280 0.37718 0.38076 0.38431 0.38894 0.39258 0.39529 0.41810 0.43089 0.43686 0.44650 0.45223 0.46024 0.46204 0.47881 0.49422 0.50231 0.50853 0.53667 0.54836 0.55429 0.58476 0.59562 0.60087 0.61110 0.61828 0.62902 0.64085 0.64575 0.66534 0.67567 0.68001 0.70675 0.71479 0.72710 0.75723 0.76840 0.79068 0.80054 0.82096 0.83332 0.86162 0.86665 0.87533 0.90230 0.92244 0.93274 0.94626 0.97161 0.99919 1.00524 1.02419 1.04599 1.05262 1.06772 1.07607 1.08322 1.10910 1.14339 1.17956 1.21848 1.26122 1.34243 1.37235 1.40570 1.43185 1.49005 1.49581 1.69217 5.86189 5.89348 5.89671 8.79246 22.24401 22.32004 22.39748 22.49030 22.54413 22.54809 22.58446 22.59504 22.61172 22.66710 22.67594 22.75074 31.43655 31.45938 31.47964 31.49437 41.53026 217.69411 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 O N N N N C C C C C C C C C C C C H H H H H H H H H -0.041838 -0.239962 -0.278575 -0.433925 -0.008799 -0.026282 0.267933 0.497734 0.152707 -0.363069 -0.369446 -0.391449 -0.191519 -0.203191 -0.119179 0.256328 -0.775999 -0.211766 0.327545 0.275096 0.310457 0.285144 0.262204 0.263624 0.267091 0.264602 0.224533 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 O N N N N C C C C C C C C C C C C -0.041838 -0.239962 -0.278575 -0.106379 -0.008799 -0.026282 0.267933 0.497734 0.152707 -0.087973 -0.058989 -0.106305 0.070684 0.060433 -0.119179 0.256328 -0.019772 -0.211766 0.00000 -7.06119662e-01 3.93155301e-01 -1.44065920e+00 2.67392404e+02 -9.51420174e+00 1.60317422e+02 -2.11757889e+00 5.68258893e+00 9.13338855e+01 -7.5524 -3.8581 0.0018 0.0022 0.0023 4.0701 26.3862 39.5551 42.4026 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 26.1073 39.5506 42.3967 57.0154 74.7667 78.4583 111.2289 127.1690 150.9712 192.5720 240.2455 249.8987 288.6908 310.2852 359.8713 379.9564 414.5416 445.9749 463.5388 497.6891 508.9937 545.4528 549.7083 579.6396 590.4340 618.6015 652.1222 661.4337 683.1649 709.9129 739.3743 804.6474 824.9621 843.5689 853.8750 922.6592 950.1119 958.4758 981.1095 990.9430 1000.3563 1038.8247 1049.1793 1073.4430 1109.5720 1124.6589 1186.5701 1197.2827 1221.6229 1271.2803 1297.5467 1338.0926 1377.5687 1380.6639 1387.3767 1403.8281 1432.1333 1447.8057 1454.9651 1467.1578 1485.4307 1549.7832 1590.8284 1601.0310 1640.2928 2189.2139 2997.3198 3087.6875 3123.7619 3151.3229 3166.7471 3175.8371 3185.5176 3236.1091 3513.1283 1.1185 8.3715 3.6481 6.1949 5.4134 6.1738 7.6748 8.0863 7.2699 7.0589 10.2521 9.1257 6.8378 4.3374 4.0208 5.6843 3.0475 5.7709 7.7260 6.9181 4.0431 1.3509 4.7387 3.7662 4.7268 7.1404 7.9483 7.1872 4.8327 4.1069 7.4381 5.8930 1.3497 1.3711 1.3973 5.0877 2.0231 2.3247 1.3352 1.9133 3.7840 1.6801 4.6558 2.6653 2.0979 2.2143 1.1399 1.5503 3.0413 4.1539 1.2903 7.6930 6.9554 5.4273 1.2401 3.1667 1.6226 3.1551 1.2884 1.0827 2.8660 8.6079 8.1570 6.1396 6.8252 12.5979 1.0375 1.0985 1.0992 1.0921 1.0892 1.0958 1.0978 1.0989 1.0768 0.0004 0.0077 0.0039 0.0119 0.0178 0.0224 0.0559 0.0770 0.0976 0.1542 0.3486 0.3358 0.3358 0.2460 0.3068 0.4835 0.3086 0.6763 0.9781 1.0096 0.6171 0.2368 0.8437 0.7455 0.9709 1.6099 1.9915 1.8526 1.3289 1.2195 2.3957 2.2480 0.5412 0.5749 0.6003 2.5519 1.0760 1.2583 0.7572 1.1070 2.2311 1.0682 3.0195 1.8095 1.5218 1.6502 0.9456 1.3094 2.6742 3.9554 1.2799 8.1155 7.7768 6.0955 1.4064 3.6769 1.9608 3.8966 1.6070 1.3732 3.7259 12.1812 12.1626 9.2723 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