Gaussian 09 GINC-KIMIK2125 CBGUSER 000029120 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.6303999999999 0 1 AuxInfo=1/0/N:13,14,11,10,7,12,8,9,1,3,4,5,6,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.2/rA:21ClSN2N2NN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s2;s2;s3s4s7;s8;s8;s1s10;s11;s12s13;s7;s7;s10;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19593.inp" -scrdir="/scratch/" chk=000029120.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 7 7 7 8 8 10 10 11 11 12 13 13 14 12 7 8 5 9 6 9 6 21 9 15 16 10 11 12 17 13 18 14 14 19 20 1.7211 1.815 1.7825 1.3405 1.3201 1.3274 1.3479 1.3403 1.0144 1.4936 1.0947 1.0954 1.3949 1.3949 1.395 1.0879 1.3948 1.0872 1.3949 1.3949 1.0861 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 6 3 3 6 4 2 2 2 9 9 15 2 2 10 3 3 4 8 8 12 8 8 13 1 1 10 11 11 14 12 12 13 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 6 21 21 5 9 15 16 15 16 16 10 11 11 4 7 7 12 17 17 13 18 18 10 14 14 14 19 19 13 20 20 101.7253 98.2582 104.9691 116.0897 121.9659 121.9444 104.5374 111.5228 110.2172 107.9747 110.2684 109.9276 106.7911 120.0387 119.9545 120.0067 116.1455 121.8521 122.0024 119.9897 120.5198 119.4884 120.0043 121.0485 118.9472 120.0397 119.9606 119.9996 119.9935 120.0066 119.9999 120.0061 120.8101 119.1837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 8 8 8 7 7 9 9 5 5 9 6 6 3 21 2 2 15 15 16 16 2 2 11 11 2 2 10 10 8 8 17 17 8 8 18 18 1 1 10 10 11 11 19 19 2 2 2 2 2 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 8 8 5 5 9 9 6 9 9 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 15 16 10 11 6 21 4 7 5 3 7 4 4 3 4 3 4 3 4 12 17 12 17 13 18 13 18 1 14 1 14 14 19 14 19 13 20 13 20 12 20 12 20 62.3879 -60.4364 -176.7398 60.0164 -120.0016 -0.0209 179.9956 0.0024 179.9792 -0.026 0.0157 -179.9611 0.0313 -179.9851 90.0351 -89.9894 -147.1698 32.8057 -29.6894 150.2861 179.984 0.5134 0.002 -179.4687 -179.9838 0.087 -0.0017 -179.9309 -179.9888 -0.0063 -0.5127 179.4699 0.0058 -179.9708 179.9364 -0.0401 179.9929 -0.0234 0.0103 179.9941 -0.01 -179.9941 179.9665 -0.0176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 126 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 21 21 21 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= 5671 NPrTT= 28279 LenC2= 5131 LenP2D= 16997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.00D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00653 0.01491 0.01716 0.02022 0.02091 0.02136 0.02150 0.02158 0.02162 0.02167 0.02216 0.02407 0.02884 0.05515 0.06086 0.06657 0.07160 0.11434 0.12222 0.15367 0.15921 0.15983 0.16042 0.16158 0.16635 0.18993 0.20964 0.22455 0.23588 0.24018 0.25003 0.26741 0.28361 0.29339 0.33203 0.34204 0.34721 0.35053 0.35213 0.35289 0.35532 0.36507 0.42194 0.42323 0.42710 0.45365 0.45920 0.46493 0.46537 0.47692 0.49062 0.50526 0.53470 0.55340 0.66133 0.75772 RFO step: Lambda=-1.78702086D-08. 1 2 0.00026317 0.00000004 0.00000003 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.45148 3.61333 3.48632 2.58510 2.58996 2.55824 2.64553 2.62508 1.92749 2.81356 2.07877 2.07863 2.67835 2.67532 2.65900 2.06659 2.67119 2.06939 2.66081 2.67267 2.06958 2.06610 1.78172 1.76823 1.87766 2.00442 2.14210 2.13667 1.81894 1.98284 1.86508 1.82803 1.94517 1.92152 1.91668 2.02771 2.14675 2.10794 1.95552 2.15758 2.17006 2.06522 2.11140 2.10647 2.07910 2.11000 2.09384 2.06836 2.07708 2.13762 2.11613 2.08336 2.08354 2.06008 2.10660 2.11651 1.69334 -0.45920 -2.49234 2.48825 -0.69569 -0.00282 3.14019 0.00417 -3.12968 0.00219 -0.00422 3.12956 0.00043 3.14060 1.69261 -1.44029 -2.48247 0.66782 -0.35116 2.79912 3.09326 -0.06309 -0.00700 3.11984 -3.11067 0.00756 -0.01331 3.10492 -3.13852 0.02001 0.01778 -3.10688 0.02176 -3.13958 -3.09670 0.02515 -3.13651 0.00821 -0.01193 3.13279 -0.00941 3.12904 -3.13126 0.00719 0.00000 0.00003 -0.00001 0.00000 -0.00004 -0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00007 0.00020 -0.00001 0.00000 -0.00003 -0.00007 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00005 0.00004 0.00004 0.00000 -0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00005 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00011 0.00001 -0.00012 0.00004 0.00008 0.00009 0.00000 0.00001 0.00000 0.00000 0.00014 -0.00014 0.00002 0.00006 -0.00008 -0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00006 0.00007 0.00002 -0.00001 0.00009 -0.00005 0.00001 -0.00001 0.00005 -0.00008 0.00006 0.00000 0.00008 0.00003 0.00013 0.00020 0.00010 0.00016 0.00030 0.00036 0.00005 0.00009 -0.00005 0.00000 -0.00014 -0.00013 -0.00004 -0.00003 0.00003 0.00006 -0.00002 0.00001 0.00011 0.00004 0.00010 0.00003 0.00004 -0.00005 0.00002 -0.00008 -0.00010 -0.00001 -0.00003 0.00007 0.00003 0.00003 -0.00002 0.00001 -0.00004 -0.00003 0.00005 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00002 0.00001 -0.00010 0.00000 0.00003 0.00002 -0.00004 0.00006 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00006 -0.00008 -0.00007 0.00026 0.00021 0.00002 0.00001 -0.00001 -0.00004 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00025 -0.00028 -0.00022 -0.00025 -0.00017 -0.00020 0.00001 -0.00001 0.00005 0.00003 0.00013 0.00005 0.00008 0.00000 0.00000 -0.00003 0.00002 -0.00002 -0.00023 -0.00002 -0.00015 0.00006 -0.00014 0.00001 -0.00011 0.00004 0.00024 0.00009 0.00003 -0.00012 -0.00004 0.00023 -0.00003 0.00000 -0.00008 -0.00010 0.00003 0.00005 0.00000 -0.00004 -0.00002 0.00000 -0.00005 0.00004 0.00007 0.00000 -0.00005 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00005 0.00003 0.00001 -0.00005 -0.00001 0.00006 0.00002 -0.00009 0.00002 -0.00021 0.00004 0.00011 0.00011 -0.00004 0.00006 -0.00002 -0.00001 0.00019 -0.00018 0.00002 0.00009 -0.00011 0.00001 -0.00006 0.00005 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00025 0.00030 -0.00003 0.00002 -0.00002 0.00002 -0.00006 0.00005 0.00002 0.00006 0.00002 -0.00012 -0.00008 -0.00012 -0.00008 0.00013 0.00016 0.00005 0.00008 0.00000 0.00003 -0.00001 -0.00008 0.00004 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00011 0.00002 -0.00004 0.00009 -0.00010 -0.00004 -0.00009 -0.00003 0.00014 0.00008 0.00001 -0.00005 3.45144 3.61355 3.48629 2.58511 2.58988 2.55814 2.64556 2.62513 1.92748 2.81351 2.07874 2.07863 2.67829 2.67536 2.65906 2.06659 2.67114 2.06936 2.66079 2.67269 2.06958 2.06609 1.78177 1.76826 1.87766 2.00437 2.14209 2.13672 1.81896 1.98275 1.86510 1.82782 1.94521 1.92163 1.91680 2.02767 2.14681 2.10792 1.95551 2.15776 2.16988 2.06524 2.11148 2.10636 2.07912 2.10994 2.09389 2.06834 2.07712 2.13760 2.11614 2.08335 2.08353 2.06007 2.10660 2.11650 1.69334 -0.45921 -2.49239 2.48850 -0.69539 -0.00285 3.14021 0.00415 -3.12966 0.00213 -0.00417 3.12958 0.00048 3.14061 1.69249 -1.44037 -2.48259 0.66773 -0.35104 2.79929 3.09331 -0.06300 -0.00700 3.11987 -3.11069 0.00748 -0.01327 3.10490 -3.13849 0.02003 0.01779 -3.10688 0.02164 -3.13956 -3.09674 0.02524 -3.13660 0.00817 -0.01202 3.13276 -0.00927 3.12912 -3.13125 0.00714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.000894 0.000263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.992285e-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 1 2 2 3 3 4 4 5 5 7 7 7 8 8 10 10 11 11 12 13 13 14 12 7 8 5 9 6 9 6 21 9 15 16 10 11 12 17 13 18 14 14 19 20 1.8264 1.9121 1.8449 1.368 1.3705 1.3538 1.4 1.3891 1.02 1.4889 1.1 1.1 1.4173 1.4157 1.4071 1.0936 1.4135 1.0951 1.408 1.4143 1.0952 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 6 3 3 6 4 2 2 2 9 9 15 2 2 10 3 3 4 8 8 12 8 8 13 1 1 10 11 11 14 12 12 13 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 9 9 6 21 21 5 9 15 16 15 16 16 10 11 11 4 7 7 12 17 17 13 18 18 10 14 14 14 19 19 13 20 20 102.0848 101.3123 107.5818 114.8448 122.7331 122.422 104.2174 113.6081 106.8612 104.7386 111.4502 110.0947 109.8179 116.1793 122.9997 120.776 112.043 123.62 124.3354 118.3285 120.9741 120.6919 119.1238 120.8943 119.9684 118.5083 119.0082 122.4765 121.2451 119.3676 119.3778 118.0338 120.6992 121.2668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 8 8 8 7 7 9 9 5 5 9 6 6 3 21 2 2 15 15 16 16 2 2 11 11 2 2 10 10 8 8 17 17 8 8 18 18 1 1 10 10 11 11 19 2 2 2 2 2 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 8 8 5 5 9 9 6 9 9 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 15 16 10 11 6 21 4 7 5 3 7 4 4 3 4 3 4 3 4 12 17 12 17 13 18 13 18 1 14 1 14 14 19 14 19 13 20 13 20 12 20 12 97.0214 -26.3104 -142.8007 142.566 -39.8602 -0.1618 179.9199 0.2389 -179.3174 0.1255 -0.242 179.3106 0.0244 179.943 96.9795 -82.5225 -142.2349 38.2631 -20.1202 160.3778 177.2307 -3.6145 -0.401 178.7537 -178.2284 0.4333 -0.7626 177.899 -179.8239 1.1464 1.0189 -178.0109 1.2465 -179.8845 -177.4277 1.4412 -179.7085 0.4705 -0.6834 179.4956 -0.5391 179.2808 -179.4079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.6303999999999 AuxInfo=1/0/N:13,14,11,10,7,12,8,9,1,3,4,5,6,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.2/rA:21ClSN2N2NN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s2;s2;s3s4s7;s8;s8;s1s10;s11;s12s13;s7;s7;s10;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.451576 0.000000 7.174179 3.502620 0.000000 5.194904 3.523619 2.264454 0.000000 7.242313 4.458718 1.340545 2.109843 0.000000 6.209873 4.537284 2.274573 1.327393 1.340271 0.000000 5.632368 1.815023 2.460643 2.486321 3.468433 3.558011 0.000000 4.000543 1.782453 4.185119 3.261296 4.684586 4.293970 2.790405 0.000000 5.914036 2.741251 1.320104 1.347920 2.011990 2.122067 1.493644 3.186781 0.000000 2.704053 2.759003 4.953926 3.499215 5.342643 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2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74381 1.22405 0.97434 1.00990 1.08806 0.92393 1.79699 1.80094 1.79108 0.22758 0.22735 0.22772 0.85257 0.90182 0.78114 0.83060 0.91372 0.69164 0.74102 1.22738 0.97733 1.00786 1.07428 0.85798 1.79487 1.79848 1.80393 0.21130 0.21109 0.20973 0.65796 0.69920 0.77541 0.43254 0.57440 0.67301 1.16002 0.82994 0.91879 0.78649 1.03149 0.90556 0.92055 0.16839 0.06542 0.20507 1.16000 0.82992 0.91858 0.77552 1.05657 0.89333 0.91842 0.27177 0.00446 0.25526 1.15935 0.83085 0.86932 0.66107 1.03614 0.93714 1.09717 0.25346 0.15286 0.35312 1.16025 0.82975 0.93897 0.81578 0.81503 1.10138 0.86321 0.06968 0.21893 0.19157 1.17418 0.81422 0.71454 0.81496 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140.5343 -40.9064 -630.9983 -613.5989 -276.9095 -83.3683 47.6073 30.1110 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 219.6303999999999 AuxInfo=1/0/N:13,14,11,10,7,12,8,9,1,3,4,5,6,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.2/rA:21ClSN2N2NN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s2;s2;s3s4s7;s8;s8;s1s10;s11;s12s13;s7;s7;s10;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543754 0.000000 9.046318 3.733526 0.000000 7.907040 3.625788 2.297489 0.000000 9.702629 4.687855 1.367977 2.164743 0.000000 9.130081 4.700312 2.323344 1.353764 1.389134 0.000000 6.861754 1.912090 2.520871 2.554974 3.567922 3.655864 0.000000 4.104597 1.844883 4.955189 3.932985 5.622558 5.172153 2.921771 0.000000 7.850872 2.855350 1.370548 1.399953 2.117854 2.222049 1.488870 3.754462 0.000000 2.787288 2.778414 6.277110 5.348631 7.004807 6.578412 4.138855 1.417321 5.123506 0.000000 4.635945 2.872775 4.988383 3.359297 5.359710 4.589409 3.255025 1.415717 3.679470 2.463018 0.000000 1.826443 4.095790 7.368914 6.100377 7.953819 7.327689 5.254079 2.425150 6.130255 1.407080 2.809515 0.000000 4.104924 4.171413 6.337558 4.505419 6.590672 5.658300 4.608319 2.439314 5.018423 2.828998 1.413533 2.419661 0.000000 2.795119 4.678730 7.428592 5.786617 7.810182 6.969371 5.477446 2.836423 6.121259 2.467815 2.464205 1.408041 1.414314 0.000000 6.503657 2.467052 3.349738 2.777140 4.218267 4.029870 1.100036 2.794399 2.150508 3.954663 2.885902 4.878933 4.077519 4.959843 0.000000 7.475854 2.436426 2.655107 3.421931 3.924279 4.333390 1.099964 3.753689 2.133541 4.795095 4.280197 5.999599 5.607216 6.370283 1.800127 0.000000 2.913891 2.885913 6.597270 6.017240 7.463459 7.216043 4.456089 2.190920 5.570828 1.093592 3.457408 2.178684 3.922318 3.454520 4.418174 4.901571 0.000000 5.730465 3.044036 4.215649 2.339512 4.421855 3.548824 2.895357 2.189858 2.919677 3.458364 1.095075 3.904078 2.178006 3.451438 2.598151 3.988802 4.368728 0.000000 4.967323 5.043286 6.688326 4.621841 6.747139 5.650416 5.207500 3.430583 5.390154 3.924162 2.171600 3.414231 1.095172 2.172413 4.616123 6.245431 5.017486 2.497753 0.000000 2.926687 5.771479 8.446957 6.693454 8.758442 7.834265 6.527243 3.929714 7.129727 3.454360 3.458839 2.179410 2.191074 1.093331 5.950333 7.423818 4.351082 4.358854 2.519121 0.000000 10.661850 5.579122 2.102544 3.141531 1.019983 2.118820 4.513451 6.593543 3.104412 7.960586 6.345298 8.924686 7.558779 8.783346 5.201985 4.747961 8.383400 5.401686 7.679883 9.722235 0.000000 1.6117362 0.2196534 0.1979832 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= 163 163 163 163 163 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 28279 LenC2= 4933 LenP2D= 16176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.36D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1385.01640366257 -1385.01724040333 -0.000836740765 -1385.18602053928 -0.168780135950 -1385.16447353562 0.021547003666 -1385.23698027644 -0.072506740827 -1385.23850882177 -0.001528545331 -1385.23886120521 -0.000352383438 -1385.23892863940 -0.000067434192 -1385.23893668233 -0.000008042927 -1385.23909177927 -0.000155096942 -1385.23909174436 0.000000034918 -1385.23909196064 -0.000000216283 -1385.23909212812 -0.000000167484 -1385.23909215871 -0.000000030592 -1385.23909216014 -0.000000001423 -1385.23909216033 -0.000000000194 -1385.23909216033 -0.000000000003 -1385.23909216035 -0.000000000020 -1385.23909216 18 1.381714416970e+03 -5.346744407436e+03 1.540143852704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248072. IVT= 107672 IEndB= 107672 NGot= 4160749568 MDV= 4055001517 LenX= 4055001517 LenY= 4054972176 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01719854e+00 -1.34192154e-01 6.18664165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 16 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.024426659 -0.013891360 -0.035375532 0.000006275 0.038677591 0.018677374 -0.029118440 0.009999048 0.014089743 0.025908373 -0.014994132 -0.014162128 -0.042943220 -0.021480716 0.030072721 0.004513399 -0.045428183 0.006261769 -0.014114799 -0.016810856 -0.017414907 0.003905468 -0.007433703 -0.001678448 0.037794006 0.069699701 -0.040607355 0.002465212 0.002723413 -0.012970658 -0.006327960 0.003570113 0.014725013 -0.018440807 0.010386826 0.024726541 0.002692183 -0.001102194 0.004902895 0.010888642 -0.011542110 0.005274811 0.002940013 -0.002957016 -0.002864659 -0.001633678 0.005124099 0.003018291 -0.000770777 0.002078593 -0.004361881 -0.005003452 0.002925255 0.002122924 0.001272220 -0.002531626 0.004995116 0.004236145 -0.003924466 -0.001508151 -0.002695462 -0.003088278 0.002076522 0.069699701 0.018811560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1385.26467328178 -1385.26470389234 -0.000030610558 -1385.26470356966 0.000000322686 -1385.26470424646 -0.000000676800 -1385.26470454103 -0.000000294577 -1385.26470455183 -0.000000010801 -1385.26470455275 -0.000000000911 -1385.26470455289 -0.000000000147 -1385.26470455291 -0.000000000019 -1385.26470455290 0.000000000009 -1385.26470455 10 1.380529097959e+03 -5.223054473933e+03 1.478967551810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248072. IVT= 107672 IEndB= 107672 NGot= 4160749568 MDV= 4055001517 LenX= 4055001517 LenY= 4054972176 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703806 -88.104115 -14.136599 -14.105579 -14.083547 -14.063740 -9.997970 -9.973058 -9.962037 -9.954058 -9.927163 -9.923598 -9.923290 -9.915959 -9.182826 -7.704809 -7.008588 -6.994869 -6.994519 -5.728450 -5.723309 -5.713546 -1.080286 -0.902334 -0.841924 -0.815301 -0.771937 -0.740344 -0.700110 -0.674556 -0.653382 -0.635342 -0.581008 -0.559243 -0.540696 -0.529088 -0.473543 -0.463681 -0.434382 -0.431098 -0.419602 -0.407848 -0.391254 -0.381297 -0.358025 -0.348550 -0.346590 -0.326630 -0.315570 -0.304228 -0.297852 -0.288297 -0.278934 -0.269886 -0.268952 -0.255501 -0.227630 -0.203509 -0.103375 -0.072416 -0.054641 -0.047540 -0.023376 0.008444 0.025067 0.027798 0.079379 0.088247 0.102973 0.121193 0.130120 0.133201 0.134052 0.137559 0.144658 0.153036 0.170614 0.188750 0.204678 0.213077 0.249050 0.260389 0.270110 0.280147 0.284414 0.291331 0.307573 0.324874 0.325998 0.338596 0.345765 0.353633 0.363351 0.365920 0.374863 0.394966 0.399472 0.402045 0.406427 0.410713 0.416972 0.426260 0.435590 0.443366 0.456249 0.463091 0.471417 0.486145 0.488418 0.502032 0.521940 0.552349 0.570586 0.575666 0.588081 0.595624 0.601217 0.614757 0.628407 0.643158 0.683278 0.691872 0.719824 0.721812 0.750113 0.773107 0.787373 0.798785 0.834187 0.883394 0.901949 0.921878 0.965296 0.979177 1.000052 1.035077 1.045283 1.059333 1.094350 1.100231 1.176815 1.235232 1.249416 1.270537 1.326837 1.366646 1.389782 1.495241 5.126108 5.143979 5.237411 5.874189 5.906324 5.908251 7.441669 8.801213 22.260458 22.384777 22.508953 22.543651 22.591555 22.631026 22.661863 22.767694 31.255881 31.377362 31.435163 31.475040 191.692796 217.700846 137.016895 121.096139 22.044362 22.048285 22.047278 22.045771 15.953659 15.956752 15.956566 15.956209 15.954271 15.955538 15.955501 15.954433 21.398069 18.393215 20.479057 20.497520 20.497560 17.452910 17.460970 17.473875 1.926649 2.290430 2.041782 1.831411 2.259548 1.896142 1.627722 2.020483 1.991057 2.025193 1.815796 1.541518 1.717586 1.806217 1.193182 1.377220 1.418077 1.411784 1.417293 1.457633 1.482205 1.428133 1.148975 1.702153 1.760429 1.628996 1.769323 1.805173 1.707395 2.023063 1.727722 2.345152 2.215002 1.426068 1.672802 1.760396 2.312632 2.018593 1.442825 1.689564 2.552985 2.016671 1.790787 2.285661 1.789013 1.985867 2.221416 1.404025 1.516796 1.899640 1.544319 1.579639 1.465592 1.582723 1.364767 1.792243 1.689605 1.097435 1.296047 1.362640 1.461912 1.404090 1.499791 1.394553 1.763253 1.421829 1.557693 1.669426 2.034842 1.910482 1.972795 2.119295 2.065633 2.372442 2.000008 1.978090 2.087926 2.264683 1.980240 2.253239 2.190124 1.922621 2.191966 1.874607 2.729657 1.774996 2.026514 2.347266 2.355348 1.940899 2.039248 2.150933 2.845002 2.389333 2.654772 2.013231 2.396458 2.630654 2.803748 3.148905 2.379307 2.448066 2.644415 2.583253 2.800767 2.783667 2.402108 2.655732 2.780234 3.005612 2.879717 3.001074 2.886454 3.286697 3.083759 3.069415 2.686848 3.409677 2.838413 3.086573 3.787964 2.723700 3.931819 3.861460 2.996555 3.083914 13.858955 13.865567 13.870698 16.518884 16.515619 16.578681 29.763922 34.853609 57.407872 57.411836 57.405805 57.406811 57.385880 57.394276 57.396055 57.382978 80.112471 80.073385 80.057675 80.048088 495.258811 561.911785 1.380529097959D+03 PT2674.100S 2017-04-30T17:24:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S N N N N C C C C C C C C H H H H H H H -0.007227 0.272219 0.008275 -0.083836 -0.350466 -0.004556 -0.794682 -0.168287 0.134627 -0.151579 -0.272456 -0.135737 -0.185732 -0.220456 0.287535 0.295181 0.259101 0.261117 0.239486 0.255630 0.361843 0.00000 -14.06374 -9.99797 -9.97306 -9.96204 -9.95406 -9.92716 -9.92360 -9.92329 -9.91596 -9.18283 -7.70481 -7.00859 -6.99487 -6.99452 -5.72845 -5.72331 -5.71355 -1.08029 -0.90233 -0.84192 -0.81530 -0.77194 -0.74034 -0.70011 -0.67456 -0.65338 -0.63534 -0.58101 -0.55924 -0.54070 -0.52909 -0.47354 -0.46368 -0.43438 -0.43110 -0.41960 -0.40785 -0.39125 -0.38130 -0.35803 -0.34855 -0.34659 -0.32663 -0.31557 -0.30423 -0.29785 -0.28830 -0.27893 -0.26989 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-0.91891 -2.24791 0.17402 -0.29467 0.12712 -0.00917 0.38933 0.26012 0.28618 0.34702 0.15656 0.23622 0.06223 -0.07201 0.04587 -0.51249 -0.77747 -0.04067 -0.53764 0.29205 0.14450 -0.23124 0.04555 0.03185 0.02757 0.00040 -0.00075 0.00355 -0.06218 0.00090 -0.00167 -0.01098 -0.00322 -0.00239 -0.00349 -0.00221 -0.00123 0.00530 -0.04218 -0.04260 -0.03772 0.01632 -0.01264 -0.00023 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22402 0.97458 1.01044 1.08798 0.92922 1.78620 1.79980 1.80153 0.22859 0.22770 0.22781 0.71276 0.88405 0.90336 0.64900 0.91378 0.95752 0.74107 1.22730 0.97845 1.00733 1.08199 0.87558 1.79095 1.79441 1.80907 0.21197 0.21205 0.20933 0.60500 0.64191 0.83473 0.37149 0.52858 0.86590 1.16012 0.82991 0.92068 0.81303 0.96757 0.95685 0.88687 0.09992 0.26505 0.12832 1.16007 0.82991 0.91615 0.81207 1.01486 0.94059 0.87530 0.23554 0.26114 0.09696 1.15944 0.83086 0.86946 0.68498 1.02427 1.03283 0.97040 0.24608 0.31088 0.22259 1.16043 0.82961 0.94940 0.84850 0.81102 0.89302 1.01449 0.04614 0.22090 0.22753 1.17426 0.81426 0.71390 0.83318 0.88307 0.88515 0.90323 0.17263 0.18288 0.19228 1.17447 0.81403 0.74677 0.61912 0.85525 0.87417 0.83110 0.01780 0.03478 0.18823 1.17446 0.81407 0.79515 0.28205 0.85699 0.81652 0.87614 -0.01938 0.15815 0.02921 1.17436 0.81406 0.75179 0.53127 0.88629 0.90145 0.83499 -0.07049 0.22923 0.20927 1.17437 0.81405 0.75372 0.54581 0.95767 0.86520 0.79681 0.12304 0.03943 0.13978 1.17453 0.81399 0.75429 0.62326 0.78854 0.88761 0.85110 -0.04043 0.03829 0.16592 1.17443 0.81413 0.75775 0.52462 0.90686 0.88821 0.80540 -0.05628 0.18442 0.22089 1.17438 0.81413 0.75398 0.51893 0.94227 0.86366 0.81125 0.13210 0.05428 0.16381 0.50217 0.19983 0.50445 0.19959 0.50940 0.21407 0.50744 0.18230 0.51419 0.24796 0.51111 0.22989 0.48187 0.15039 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S N N N N C C C C C C C C H H H H H H H -0.062164 0.212901 -0.028322 -0.142603 -0.351780 -0.001057 -0.754825 -0.155717 0.216626 -0.262211 -0.209878 -0.057090 -0.220412 -0.228807 0.298001 0.295953 0.276534 0.310261 0.237852 0.258999 0.367739 0.00000 -1.50200025e+00 -4.49451600e-01 -1.00146287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8177 -1.1424 -0.2545 3.9931 -82.8221 -98.4093 -95.8197 -5.8270 -0.3240 0.8647 9.5283 -6.0590 -3.4693 -5.8270 -0.3240 0.8647 -263.5615 -112.6174 -17.5359 -17.2404 -57.8059 49.4285 -37.6987 -33.6365 -4.3844 -19.4844 -4866.1345 -725.1474 -506.8698 -429.0090 -25.1542 -322.0995 174.3381 209.8650 191.7262 -1064.1575 -960.0555 -204.2198 75.1482 77.5077 -138.5888 0 -1385.2647046 4.574E-9 2.048E-5 7.0840232,-4.5046917,-2.5793314,-4.3321996,-0.2408668,0.642862 C01 [X(C8H7Cl1N4S1)] -1.5020002 -0.4494516 -0.1001463 @ -0.000005619 0.000003257 0.000002514 0.000022022 0.000023138 -0.000000277 0.000038176 -0.000024338 0.000003999 -0.000014308 -0.000007461 0.000038988 -0.000023444 0.000008940 0.000008048 0.000045307 -0.000010978 -0.000033944 -0.000009280 -0.000062903 0.000005290 -0.000005324 0.000018027 -0.000004019 -0.000052334 0.000040912 -0.000034476 -0.000051253 0.000004575 -0.000007579 0.000018889 -0.000029472 0.000014633 0.000036414 -0.000012269 0.000013671 -0.000023681 0.000008764 0.000009149 0.000005404 0.000010432 -0.000010550 -0.000003453 0.000001993 0.000003218 0.000007393 0.000015296 -0.000002158 0.000009710 -0.000000829 0.000003495 0.000006633 0.000008886 -0.000006071 -0.000000342 0.000000796 0.000000541 -0.000000847 0.000001788 0.000003111 -0.000000065 0.000001447 -0.000007583 219.6303999999999 AuxInfo=1/0/N:13,14,11,10,7,12,8,9,1,3,4,5,6,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.2/rA:21ClSN2N2NN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s2;s2;s3s4s7;s8;s8;s1s10;s11;s12s13;s7;s7;s10;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000029120 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H7ClN4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.6303999999999 0 1 AuxInfo=1/0/N:13,14,11,10,7,12,8,9,1,3,4,5,6,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.2/rA:21ClSN2N2NN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s2;s2;s3s4s7;s8;s8;s1s10;s11;s12s13;s7;s7;s10;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2010.inp" -scrdir="/scratch/" chk=000029120-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 000029120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 32 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 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 3 0 2 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000114 0.000037 0.041644 0.013937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.543670e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.2931219031 170 388 170 58 58 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 21 21 21 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 0 219.6303999999999 AuxInfo=1/0/N:13,14,11,10,7,12,8,9,1,3,4,5,6,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.2/rA:21ClSN2N2NN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s2;s2;s3s4s7;s8;s8;s1s10;s11;s12s13;s7;s7;s10;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.543753 0.000000 9.046317 3.733526 0.000000 7.907040 3.625788 2.297490 0.000000 9.702629 4.687854 1.367977 2.164742 0.000000 9.130080 4.700312 2.323344 1.353763 1.389134 0.000000 6.861754 1.912090 2.520870 2.554974 3.567922 3.655864 0.000000 4.104597 1.844882 4.955189 3.932985 5.622557 5.172153 2.921771 0.000000 7.850872 2.855351 1.370548 1.399953 2.117853 2.222049 1.488869 3.754462 0.000000 2.787287 2.778414 6.277110 5.348631 7.004806 6.578412 4.138855 1.417321 5.123507 0.000000 4.635945 2.872775 4.988383 3.359297 5.359709 4.589409 3.255026 1.415717 3.679470 2.463019 0.000000 1.826442 4.095790 7.368915 6.100378 7.953819 7.327689 5.254079 2.425150 6.130256 1.407081 2.809516 0.000000 4.104924 4.171413 6.337558 4.505419 6.590672 5.658300 4.608320 2.439314 5.018424 2.828998 1.413532 2.419661 0.000000 2.795119 4.678730 7.428592 5.786618 7.810182 6.969371 5.477446 2.836424 6.121260 2.467815 2.464206 1.408041 1.414314 0.000000 6.503656 2.467052 3.349738 2.777141 4.218267 4.029870 1.100036 2.794398 2.150508 3.954663 2.885902 4.878933 4.077519 4.959843 0.000000 7.475854 2.436426 2.655106 3.421932 3.924279 4.333390 1.099963 3.753688 2.133540 4.795095 4.280197 5.999599 5.607216 6.370283 1.800126 0.000000 2.913892 2.885912 6.597269 6.017240 7.463458 7.216043 4.456089 2.190920 5.570828 1.093593 3.457408 2.178685 3.922318 3.454520 4.418173 4.901570 0.000000 5.730465 3.044037 4.215649 2.339512 4.421855 3.548823 2.895357 2.189859 2.919677 3.458365 1.095075 3.904079 2.178006 3.451438 2.598151 3.988802 4.368729 0.000000 4.967323 5.043287 6.688326 4.621841 6.747139 5.650416 5.207500 3.430584 5.390154 3.924163 2.171600 3.414231 1.095173 2.172414 4.616123 6.245431 5.017487 2.497753 0.000000 2.926686 5.771478 8.446956 6.693454 8.758441 7.834264 6.527243 3.929714 7.129726 3.454360 3.458839 2.179409 2.191074 1.093330 5.950333 7.423817 4.351082 4.358854 2.519121 0.000000 10.661849 5.579122 2.102544 3.141530 1.019983 2.118819 4.513451 6.593543 3.104412 7.960586 6.345298 8.924686 7.558778 8.783346 5.201985 4.747961 8.383400 5.401685 7.679883 9.722234 0.000000 C8H7ClN4S 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 0 219.6303999999999 AuxInfo=1/0/N:13,14,11,10,7,12,8,9,1,3,4,5,6,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,10.2,11.2,13.2/rA:21ClSN2N2NN2CC3C3C3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s2;s2;s3s4s7;s8;s8;s1s10;s11;s12s13;s7;s7;s10;s11;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6117361 0.2196534 0.1979832 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= 5671 NPrTT= 28279 LenC2= 4933 LenP2D= 16176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.36D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 161 161 161 161 161 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1385.05681267759 -1384.63397601864 0.422836658949 -1385.13587299837 -0.501896979737 -1385.24247960454 -0.106606606168 -1385.24974177341 -0.007262168864 -1385.26251378105 -0.012772007645 -1385.26427577961 -0.001761998561 -1385.26457086495 -0.000295085339 -1385.26464179208 -0.000070927131 -1385.26464651658 -0.000004724493 -1385.26464843890 -0.000001922326 -1385.26473021092 -0.000081772014 -1385.26473016719 0.000000043729 -1385.26473021521 -0.000000048026 -1385.26473044081 -0.000000225602 -1385.26473046353 -0.000000022714 -1385.26473046510 -0.000000001573 -1385.26473046519 -0.000000000091 -1385.26473046522 -0.000000000025 -1385.26473046523 -0.000000000014 -1385.26473047 20 1.380529078574e+03 -5.223054669356e+03 1.478967738414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146895. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.84D-15 1.52D-09 XBig12= 3.92D+02 8.44D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.84D-15 1.52D-09 XBig12= 1.29D+02 3.26D+00. 63 vectors produced by pass 2 Test12= 9.84D-15 1.52D-09 XBig12= 9.32D-01 1.49D-01. 63 vectors produced by pass 3 Test12= 9.84D-15 1.52D-09 XBig12= 6.74D-04 2.85D-03. 56 vectors produced by pass 4 Test12= 9.84D-15 1.52D-09 XBig12= 1.65D-07 3.84D-05. 14 vectors produced by pass 5 Test12= 9.84D-15 1.52D-09 XBig12= 2.23D-11 4.70D-07. 3 vectors produced by pass 6 Test12= 9.84D-15 1.52D-09 XBig12= 3.91D-15 6.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 325 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.595 4.124 133.115 1.982 2.945 66.632 375.784 11.820 298.808 5.654 12.134 113.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT857.200S Wed May 3 10:52:05 2017 -100.70379 -88.10410 -14.13660 -14.10559 -14.08355 -14.06375 -9.99798 -9.97306 -9.96204 -9.95408 -9.92717 -9.92360 -9.92329 -9.91596 -9.18281 -7.70480 -7.00857 -6.99485 -6.99450 -5.72844 -5.72330 -5.71353 -1.08029 -0.90234 -0.84193 -0.81530 -0.77194 -0.74034 -0.70011 -0.67456 -0.65338 -0.63534 -0.58101 -0.55924 -0.54070 -0.52909 -0.47354 -0.46369 -0.43438 -0.43110 -0.41960 -0.40785 -0.39125 -0.38129 -0.35803 -0.34855 -0.34659 -0.32663 -0.31557 -0.30423 -0.29785 -0.28830 -0.27894 -0.26989 -0.26896 -0.25550 -0.22763 -0.20350 -0.10338 -0.07242 -0.05464 -0.04754 -0.02337 0.00845 0.02507 0.02780 0.07939 0.08825 0.10297 0.12119 0.13011 0.13320 0.13406 0.13756 0.14465 0.15301 0.17061 0.18875 0.20467 0.21305 0.24904 0.26035 0.27007 0.28012 0.28440 0.29130 0.30754 0.32485 0.32600 0.33858 0.34577 0.35364 0.36334 0.36591 0.37487 0.39495 0.39946 0.40203 0.40644 0.41070 0.41697 0.42628 0.43559 0.44337 0.45627 0.46307 0.47141 0.48616 0.48841 0.50204 0.52193 0.55234 0.57060 0.57565 0.58809 0.59565 0.60121 0.61477 0.62838 0.64316 0.68329 0.69185 0.71983 0.72180 0.75013 0.77309 0.78738 0.79878 0.83420 0.88340 0.90194 0.92188 0.96529 0.97917 1.00005 1.03508 1.04527 1.05930 1.09434 1.10022 1.17681 1.23526 1.24941 1.27056 1.32683 1.36663 1.38980 1.49522 5.12611 5.14399 5.23742 5.87415 5.90630 5.90825 7.44167 8.80122 22.26045 22.38477 22.50895 22.54365 22.59155 22.63102 22.66186 22.76769 31.25588 31.37735 31.43516 31.47503 191.69281 217.70086 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 Cl S N N N N C C C C C C C C H H H H H H H -0.062153 0.213019 -0.028282 -0.142563 -0.351769 -0.001056 -0.754871 -0.156015 0.216580 -0.262189 -0.209759 -0.057090 -0.220320 -0.228826 0.298018 0.295960 0.276515 0.310261 0.237812 0.258989 0.367738 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 Cl S N N N N C C C C C C C C -0.062153 0.213019 -0.028282 -0.142563 0.015969 -0.001056 -0.160893 -0.156015 0.216580 0.014326 0.100502 -0.057090 0.017493 0.030164 0.00000 -1.53161093e+00 4.52740552e-02 3.46931608e-01 2.18595453e+02 4.12407284e+00 1.33114629e+02 1.98231707e+00 2.94539148e+00 6.66315461e+01 -10.0060 -0.0019 -0.0004 0.0004 1.3073 7.5703 20.8753 45.6100 59.3562 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 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