Gaussian 09 GINC-KIMIK2080 CBGUSER 000290187 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.0284999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,8,9,10,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5;s1s8s9;s8;s9;s2s11s12;s3s7s8;s4;s4;s11;s12;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31203.inp" -scrdir="/scratch/" chk=000290187.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290187 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 35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 7 7 7 8 8 8 9 9 11 11 12 12 15 15 15 16 16 16 10 13 14 6 15 16 6 9 14 25 26 10 11 14 10 12 13 17 13 18 19 20 21 22 23 24 1.7151 1.7224 1.2166 1.3338 1.487 1.4877 1.2789 1.429 1.3932 1.0057 1.0097 1.3978 1.4002 1.5048 1.4143 1.4077 1.3968 1.0931 1.3947 1.0926 1.1029 1.1085 1.0996 1.1026 1.1041 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 15 6 4 14 14 25 10 10 11 5 5 10 1 1 8 8 8 13 9 9 13 2 2 11 3 3 7 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 16 9 5 25 26 26 11 14 14 10 12 12 8 9 9 13 17 17 13 18 18 11 12 12 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 123.4508 113.6488 115.5536 117.2656 117.9955 122.7198 119.1708 116.1649 120.1906 121.5686 118.2163 116.4337 124.3565 119.058 119.2308 119.9839 120.7853 118.5749 120.3722 121.0482 119.018 120.1803 120.8007 118.818 118.8167 122.3653 120.7102 123.7814 115.4016 112.5906 109.6227 110.0921 107.0061 109.3667 108.0181 112.3909 108.5493 111.0251 109.0976 108.0515 107.6015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 15 16 6 6 6 16 16 16 6 6 6 15 15 15 9 6 6 25 25 26 26 11 11 14 14 10 10 14 14 10 10 11 11 5 5 12 12 5 5 10 10 8 8 17 17 9 9 18 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 6 6 15 15 15 15 15 15 16 16 16 16 16 16 6 9 9 14 14 14 14 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 5 5 19 20 21 19 20 21 22 23 24 22 23 24 4 10 12 3 8 3 8 1 9 1 9 13 17 13 17 3 7 3 7 1 8 1 8 13 18 13 18 2 12 2 12 2 11 2 11 9.6497 158.2649 69.42 -49.5695 -168.2605 -78.6575 162.3529 43.662 -95.0485 144.1884 26.1093 56.1595 -64.6036 177.3172 167.7834 149.0804 -35.4544 -171.4469 12.1712 -7.933 175.6851 179.9008 -0.0192 1.7347 -178.1854 0.6851 -178.5302 178.9119 -0.3033 120.0225 -63.7203 -58.1787 118.0785 -4.9438 174.9756 179.3384 -0.7422 -174.5363 5.1179 0.8181 -179.5277 179.426 -0.6074 -1.3643 178.6024 179.816 -0.1506 0.164 -179.8026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38590 LenC2= 6659 LenP2D= 21265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00082 0.00511 0.00701 0.01048 0.01654 0.01771 0.01800 0.01879 0.01969 0.02054 0.02074 0.02091 0.02105 0.02138 0.02288 0.02765 0.04770 0.07129 0.07171 0.07352 0.07371 0.07647 0.14875 0.15220 0.15687 0.15981 0.16010 0.16026 0.16039 0.16116 0.16179 0.16257 0.19456 0.21939 0.23646 0.23810 0.24962 0.25009 0.25040 0.25196 0.25930 0.28058 0.28990 0.30363 0.32275 0.32785 0.33000 0.33240 0.33339 0.33395 0.33710 0.33761 0.34230 0.34505 0.34715 0.35966 0.39809 0.41106 0.41804 0.43068 0.44847 0.45288 0.46092 0.46486 0.46644 0.47669 0.48641 0.63969 0.71984 0.79726 0.93564 RFO step: Lambda=-7.49436161D-08. 1 2 3 0.00155776 0.00000193 0.00000000 0.00000131 0.00000032 0.00000032 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 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 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 3.47806 3.44892 2.40309 2.55426 2.78538 2.77059 2.49965 2.69095 2.60062 1.92792 1.92690 2.68459 2.68750 2.89230 2.69821 2.68942 2.64583 2.06722 2.64115 2.06488 2.08836 2.08819 2.08049 2.09029 2.08991 2.07894 2.13016 2.03078 2.12223 1.97488 1.96876 2.14484 2.03488 2.10346 2.04980 2.26904 1.96435 2.05372 2.16255 2.06691 2.13965 2.00816 2.13538 2.09937 2.04041 2.14341 2.07926 2.07236 2.13157 2.07381 2.07371 2.13566 2.10668 2.08889 2.08762 1.92620 1.92533 1.89493 1.86598 1.92557 1.92605 1.93620 1.93524 1.88524 1.89563 1.90530 1.90589 0.00150 3.13773 1.03227 -1.02587 -3.13842 -2.10368 2.12137 0.00881 -2.07573 2.09952 0.01181 1.06052 -1.04741 -3.13512 3.14079 -3.14132 0.00068 3.14010 -0.00222 0.00065 3.14152 -3.14074 0.00094 0.00079 -3.14071 -0.00066 3.14031 3.14098 -0.00123 -3.13864 0.00367 0.00290 -3.13798 -0.00001 3.14150 3.14121 -0.00048 3.14090 -0.00072 -0.00029 3.14127 3.14122 -0.00008 0.00029 -3.14102 -3.14074 0.00057 0.00089 -3.14099 0.00001 -0.00009 0.00006 0.00009 -0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00004 0.00005 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00007 -0.00023 0.00007 0.00018 -0.00003 -0.00004 -0.00001 0.00008 0.00001 -0.00002 -0.00004 0.00002 -0.00006 -0.00010 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00013 -0.00013 0.00025 -0.00007 -0.00017 -0.00006 0.00001 0.00004 0.00009 -0.00020 0.00011 -0.00001 0.00000 0.00001 0.00011 -0.00003 -0.00007 -0.00004 -0.00010 0.00014 0.00002 0.00001 -0.00004 0.00005 -0.00004 -0.00001 0.00000 -0.00009 0.00009 -0.00005 -0.00001 0.00001 -0.00007 0.00013 -0.00001 0.00008 0.00006 -0.00005 -0.00001 -0.00002 -0.00005 0.00014 -0.00008 -0.00028 -0.00016 -0.00015 -0.00004 0.00008 0.00009 -0.00035 -0.00043 -0.00037 -0.00058 -0.00065 -0.00059 0.00007 0.00005 0.00003 -0.00001 0.00016 -0.00005 0.00012 -0.00019 -0.00017 -0.00028 -0.00026 0.00005 0.00013 0.00012 0.00020 -0.00138 -0.00155 -0.00147 -0.00164 0.00012 0.00010 0.00015 0.00013 0.00007 0.00001 0.00005 -0.00001 0.00010 0.00013 0.00002 0.00004 -0.00015 -0.00017 -0.00009 -0.00011 -0.00004 -0.00013 0.00002 0.00007 -0.00009 -0.00006 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00008 0.00000 -0.00001 0.00005 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00004 0.00004 0.00004 0.00002 0.00009 -0.00003 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00007 0.00000 0.00003 0.00002 -0.00005 0.00004 0.00002 -0.00006 0.00003 0.00003 -0.00006 -0.00002 0.00002 0.00000 -0.00002 0.00010 0.00004 -0.00003 -0.00001 -0.00009 -0.00003 0.00004 0.00001 -0.00003 0.00004 -0.00003 -0.00076 0.00012 -0.00039 -0.00041 -0.00039 -0.00132 -0.00134 -0.00133 -0.00118 -0.00115 -0.00115 -0.00030 -0.00026 -0.00026 -0.00011 -0.00017 -0.00033 0.00073 0.00106 -0.00019 0.00013 -0.00012 0.00007 -0.00007 0.00012 0.00006 0.00013 0.00002 0.00009 -0.00109 -0.00141 -0.00104 -0.00136 -0.00012 -0.00029 0.00004 -0.00014 0.00023 0.00025 0.00007 0.00009 -0.00013 -0.00013 -0.00021 -0.00020 0.00006 0.00006 0.00005 0.00004 0.00003 -0.00036 0.00009 0.00025 -0.00012 -0.00009 -0.00004 0.00006 0.00002 0.00000 -0.00002 0.00003 -0.00005 -0.00018 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00000 -0.00002 0.00005 0.00000 -0.00001 0.00004 0.00001 -0.00012 -0.00017 0.00029 -0.00002 -0.00016 0.00003 -0.00001 -0.00002 0.00009 -0.00019 0.00011 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00007 -0.00001 -0.00008 0.00009 0.00006 0.00003 -0.00009 0.00008 -0.00001 -0.00007 -0.00002 -0.00007 0.00009 -0.00007 0.00009 0.00006 -0.00009 0.00012 -0.00010 0.00005 0.00010 -0.00004 -0.00004 0.00002 -0.00008 -0.00062 0.00005 -0.00067 -0.00057 -0.00054 -0.00137 -0.00126 -0.00124 -0.00153 -0.00158 -0.00151 -0.00087 -0.00092 -0.00085 -0.00004 -0.00012 -0.00030 0.00072 0.00122 -0.00024 0.00026 -0.00031 -0.00010 -0.00035 -0.00014 0.00011 0.00026 0.00014 0.00029 -0.00247 -0.00296 -0.00251 -0.00300 0.00001 -0.00019 0.00018 -0.00001 0.00030 0.00026 0.00012 0.00007 -0.00003 0.00000 -0.00019 -0.00016 -0.00009 -0.00011 -0.00004 -0.00007 3.47808 3.44855 2.40317 2.55451 2.78527 2.77050 2.49961 2.69102 2.60064 1.92792 1.92688 2.68462 2.68745 2.89213 2.69819 2.68940 2.64585 2.06722 2.64119 2.06488 2.08835 2.08824 2.08049 2.09028 2.08995 2.07895 2.13004 2.03061 2.12252 1.97485 1.96861 2.14487 2.03487 2.10344 2.04988 2.26884 1.96446 2.05372 2.16255 2.06691 2.13968 2.00820 2.13531 2.09936 2.04033 2.14350 2.07932 2.07239 2.13147 2.07389 2.07370 2.13559 2.10666 2.08882 2.08771 1.92612 1.92542 1.89498 1.86588 1.92568 1.92596 1.93625 1.93534 1.88520 1.89558 1.90531 1.90581 0.00088 3.13777 1.03160 -1.02643 -3.13896 -2.10505 2.12011 0.00758 -2.07727 2.09794 0.01030 1.05965 -1.04833 -3.13597 3.14074 -3.14143 0.00037 3.14083 -0.00100 0.00041 -3.14141 -3.14106 0.00084 0.00044 -3.14085 -0.00055 3.14057 3.14112 -0.00094 -3.14111 0.00071 0.00039 -3.14098 0.00000 3.14131 3.14139 -0.00048 3.14121 -0.00046 -0.00017 3.14135 3.14119 -0.00008 0.00010 -3.14118 -3.14082 0.00046 0.00084 -3.14106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000020 0.007698 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.135060e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 7 7 7 8 8 8 9 9 11 11 12 12 15 15 15 16 16 16 10 13 14 6 15 16 6 9 14 25 26 10 11 14 10 12 13 17 13 18 19 20 21 22 23 24 1.8405 1.8251 1.2717 1.3517 1.474 1.4661 1.3228 1.424 1.3762 1.0202 1.0197 1.4206 1.4222 1.5305 1.4278 1.4232 1.4001 1.0939 1.3976 1.0927 1.1051 1.105 1.1009 1.1061 1.1059 1.1001 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 15 6 4 14 14 25 10 10 11 5 5 10 1 1 8 8 8 13 9 9 13 2 2 11 3 3 7 4 4 4 19 19 20 4 4 4 22 22 23 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 16 9 5 25 26 26 11 14 14 10 12 12 8 9 9 13 17 17 13 18 18 11 12 12 7 8 8 19 20 21 20 21 21 22 23 24 23 24 24 122.0492 116.3552 121.5948 113.1522 112.8019 122.8903 116.5902 120.5194 117.4447 130.0062 112.5492 117.6696 123.9052 118.4251 122.5928 115.059 122.3482 120.2849 116.9067 122.8084 119.1326 118.7375 122.1299 118.8207 118.8148 122.3645 120.7037 119.6845 119.6118 110.3631 110.3131 108.5714 106.9125 110.327 110.3548 110.9362 110.8809 108.0163 108.6115 109.1654 109.1996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 15 16 6 6 6 16 16 16 6 6 6 15 15 15 9 6 6 25 25 26 26 11 11 14 14 10 10 14 14 10 10 11 11 5 5 12 12 5 5 10 10 8 8 17 17 9 9 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 6 6 15 15 15 15 15 15 16 16 16 16 16 16 6 9 9 14 14 14 14 10 10 10 10 11 11 11 11 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 5 5 19 20 21 19 20 21 22 23 24 22 23 24 4 10 12 3 8 3 8 1 9 1 9 13 17 13 17 3 7 3 7 1 8 1 8 13 18 13 18 2 12 2 12 2 11 2 0.086 179.7786 59.1446 -58.7778 -179.8184 -120.532 121.5456 0.505 -118.9306 120.2936 0.6769 60.7635 -60.0123 -179.629 179.9537 -179.9841 0.0388 179.9146 -0.127 0.0374 -180.0042 -179.9514 0.0541 0.0452 -179.9493 -0.0379 179.9267 179.9649 -0.0705 -179.8309 0.2103 0.1659 -179.793 -0.0005 179.9944 179.9778 -0.0273 179.9604 -0.0413 -0.0165 179.9818 179.9788 -0.0046 0.0164 -179.9671 -179.9509 0.0325 0.0509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.0284999999999 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1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 N 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 H 1S|2S|18 H 1S|2S|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 0.74381 1.22404 0.97452 1.00927 1.09142 0.91275 1.80374 1.78433 1.80097 0.22655 0.22826 0.22748 0.94386 0.69551 0.90056 0.90769 0.55298 0.92552 0.74381 1.22405 0.97435 1.00990 1.08759 0.92430 1.80291 1.78483 1.80129 0.22687 0.22820 0.22763 0.93039 0.70191 0.90296 0.93574 0.56027 0.93970 1.13244 0.85924 0.97253 0.83918 1.10791 1.22771 1.07399 0.28068 0.42226 0.28949 1.15936 0.83095 0.84611 0.67727 0.90994 1.10701 1.00224 0.04952 0.29590 0.17266 1.15971 0.83028 0.88135 0.82015 0.88187 1.00683 1.02763 0.00983 0.27518 0.27021 1.15995 0.83010 0.91008 0.80954 0.86088 0.94551 1.04353 -0.05780 0.25106 0.24473 1.15915 0.83127 0.83102 0.71233 1.04792 1.02466 1.06943 0.31116 0.27862 0.33857 1.17429 0.81390 0.75725 0.35815 0.90446 0.92021 0.80894 -0.26729 -0.13644 0.19157 1.17435 0.81393 0.76791 0.28614 0.85596 0.91867 0.81686 -0.06327 -0.14915 0.16888 1.17428 0.81380 0.73588 0.75563 0.95533 0.80516 0.85953 0.23583 0.03948 0.25570 1.17432 0.81399 0.74938 0.55403 0.94823 0.89720 0.79179 0.19176 0.07708 0.20881 1.17431 0.81402 0.74947 0.53197 0.92937 0.91782 0.79431 0.08133 0.12716 0.20735 1.17436 0.81395 0.75416 0.59907 0.96157 0.80577 0.83683 -0.02537 -0.05203 0.24136 1.17448 0.81400 0.79065 0.24161 0.86678 0.84025 0.80709 0.13563 0.13444 0.09289 1.17424 0.81442 0.73578 0.69183 0.95436 0.86909 0.86879 0.19990 0.15268 0.17081 1.17427 0.81439 0.73821 0.68395 0.86545 0.96041 0.85618 0.14487 0.21185 0.14373 0.50888 0.20767 0.50752 0.21228 0.50769 0.24608 0.50313 0.22521 0.51105 0.26221 0.51150 0.25498 0.51131 0.25661 0.50519 0.23186 0.49813 0.17699 0.49405 0.17426 6.2243 2.3850 2.7352 7.2050 -90.3119 -102.1861 -108.7861 -2.7725 -8.2763 5.0160 10.1161 -1.7581 -8.3581 -2.7725 -8.2763 5.0160 216.1562 73.9327 -33.7336 -8.2197 37.3599 35.2775 30.9901 15.0346 -3.3436 -18.5890 -4164.4962 -2074.1553 -399.8593 -38.3987 -139.7546 -186.3562 257.8251 -30.1807 234.2994 -1003.7831 -848.2440 -419.9292 106.4787 -33.0714 -19.4901 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 0 251.0284999999999 AuxInfo=1/0/N:15,16,11,12,13,8,9,10,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5;s1s8s9;s8;s9;s2s11s12;s3s7s8;s4;s4;s11;s12;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.445958 0.000000 4.686424 5.193163 0.000000 4.856976 6.636517 8.390908 0.000000 2.897248 5.294428 6.183204 2.227656 0.000000 4.218270 5.319579 7.207857 1.351656 1.322756 0.000000 3.055869 6.512265 2.301773 7.620346 5.431379 6.680940 0.000000 2.867491 4.120107 2.426398 5.965432 3.765110 4.788225 2.513564 0.000000 2.766279 4.110978 4.915163 3.510097 1.423991 2.293163 4.548728 2.495502 0.000000 1.840508 4.608537 3.775687 4.667432 2.440245 3.598785 3.125701 1.420624 1.427832 0.000000 4.161885 2.784772 2.713700 6.285118 4.262786 4.977875 3.727545 1.422165 2.840618 2.429622 0.000000 4.103902 2.782664 5.038300 4.089663 2.512796 2.738169 5.300168 2.865865 1.423180 2.449226 2.451270 0.000000 4.621169 1.825088 4.112256 5.484234 3.764424 4.133508 4.944478 2.447689 2.432188 2.783475 1.400112 1.397638 0.000000 3.416987 5.219573 1.271660 7.342116 5.115321 6.235026 1.376191 1.530541 3.961998 2.675133 2.456526 4.384946 3.774917 0.000000 4.504823 7.728298 8.655982 1.473962 2.646609 2.472640 7.502322 6.292234 4.070459 4.887552 6.906580 5.016524 6.354743 7.493429 0.000000 6.308793 7.151233 9.601923 1.466133 3.569690 2.394999 9.000920 7.183221 4.688020 5.968906 7.304556 4.932970 6.310758 8.623002 2.566412 0.000000 5.017085 2.951948 2.249407 7.371062 5.355636 6.055230 3.917234 2.151117 3.934212 3.408195 1.093928 3.452956 2.194710 2.542158 7.998044 8.359575 0.000000 4.937114 2.936765 6.097672 3.709493 2.751985 2.423615 6.379262 3.958490 2.171353 3.436327 3.447733 1.092687 2.184443 5.476925 4.884344 4.262084 4.368996 0.000000 4.057440 7.778324 8.308394 2.127780 2.638507 2.793376 7.047393 6.010993 3.976887 4.612392 6.731954 5.044321 6.310756 7.123246 1.105114 3.293432 7.805212 5.055877 0.000000 4.048206 7.774387 8.300664 2.127084 2.631816 2.790220 7.036898 6.002961 3.970023 4.604169 6.725173 5.039148 6.305262 7.114513 1.105021 3.298763 7.798618 5.052214 1.775628 0.000000 5.532345 8.672063 9.755233 2.101975 3.723966 3.354684 8.558366 7.393062 5.146410 5.988257 7.986570 6.016151 7.379438 8.587134 1.100947 2.600845 9.079589 5.772637 1.810704 1.810934 0.000000 6.835100 7.828263 10.242229 2.128865 4.214655 3.131050 9.579772 7.832068 5.364456 6.600923 7.983802 5.641800 7.006372 9.247627 2.883130 1.106134 9.036094 4.979125 3.380098 3.831577 2.663896 0.000000 6.840369 7.844134 10.254152 2.128026 4.221498 3.138569 9.587008 7.842871 5.374447 6.610106 7.996826 5.654645 7.020318 9.257753 2.877048 1.105935 9.049888 4.992512 3.820177 3.386793 2.647581 1.796515 0.000000 6.607463 6.408371 9.401523 2.087475 3.727606 2.412121 9.067597 7.029393 4.572073 5.956133 6.937097 4.493408 5.803877 8.527583 3.456424 1.100129 7.943570 3.647502 4.095088 4.095198 3.662464 1.798004 1.798223 0.000000 2.229814 6.847948 3.233677 7.003473 4.891476 6.192608 1.020212 2.727960 4.242174 2.839700 4.108745 5.227807 5.144815 2.111770 6.734214 8.427794 4.528397 6.260026 6.250530 6.239250 7.759680 8.975402 8.980805 8.603928 0.000000 3.974414 7.262997 2.488542 8.626868 6.446148 7.700072 1.019669 3.425040 5.562561 4.142434 4.502991 6.263190 5.799597 2.046910 8.462406 10.014896 4.493280 7.349709 7.981912 7.971502 9.504189 10.585129 10.592353 10.087219 1.771194 0.000000 0.4988899 0.2710769 0.1760342 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38590 LenC2= 6632 LenP2D= 21133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.29D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 186 186 186 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1561.94771351906 -1561.37987646150 0.567837057556 -1561.94203977515 -0.562163313646 -1562.18133377319 -0.239293998036 -1562.17738221892 0.003951554272 -1562.24569435018 -0.068312131260 -1562.24946737316 -0.003773022984 -1562.25010108234 -0.000633709177 -1562.25017855815 -0.000077475809 -1562.25018495207 -0.000006393926 -1562.25032143355 -0.000136481474 -1562.25031798310 0.000003450443 -1562.25032217293 -0.000004189826 -1562.25032214610 0.000000026831 -1562.25032222728 -0.000000081179 -1562.25032223954 -0.000000012264 -1562.25032224079 -0.000000001250 -1562.25032224087 -0.000000000083 -1562.25032224089 -0.000000000019 -1562.25032224 19 1.557549526280e+03 -6.240544148907e+03 1.842963966812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.44883195e+00 9.38315545e-01 1.07612169e+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 17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.014999905 0.047334022 -0.012681586 -0.009128715 -0.044985542 0.010959332 -0.046841872 -0.016724300 -0.049955687 0.027634156 0.019100240 0.004641514 -0.020033434 0.014367653 -0.026654116 -0.005188527 -0.030998071 0.030442582 0.002730855 -0.004369420 -0.001440955 -0.004764603 0.003902765 0.000638519 0.017351146 0.008227829 0.000728307 -0.005491178 -0.033643795 0.008399993 -0.005988290 -0.003227606 -0.000818075 0.007159569 -0.001126844 0.001482800 0.004578339 0.025491075 -0.005733077 0.029753475 0.021312261 0.047153526 -0.008401189 -0.004676450 -0.012155643 0.001847691 -0.012004084 -0.003896408 -0.000139965 0.000326930 -0.000491458 0.001649895 0.000715603 -0.000374141 -0.001045083 0.001964244 0.003618186 0.000340908 -0.000214902 0.004400305 0.002055695 -0.002140331 0.003145748 -0.000941586 0.004164722 -0.000648153 0.001096610 0.001869931 0.000195497 -0.004044419 0.002405336 -0.005331913 0.010265675 -0.000683236 0.008410772 -0.009455060 0.003611971 -0.004035866 0.049955687 0.016437521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1562.27701489950 -1562.27707057229 -0.000055672792 -1562.27707090732 -0.000000335025 -1562.27707086520 0.000000042111 -1562.27707110621 -0.000000241004 -1562.27707111193 -0.000000005725 -1562.27707111319 -0.000000001258 -1562.27707111345 -0.000000000259 -1562.27707111345 0.000000000002 -1562.27707111345 0.000000000001 -1562.27707111 10 1.556744576034e+03 -6.204441475254e+03 1.825431520272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720059 -100.702760 -18.732906 -14.087975 -14.085306 -14.030622 -14.019638 -10.013625 -9.984220 -9.973929 -9.965197 -9.953757 -9.947677 -9.946250 -9.927778 -9.922859 -9.199083 -9.181737 -7.024666 -7.011050 -7.011018 -7.007589 -6.993775 -6.993352 -1.001778 -0.948021 -0.873057 -0.831625 -0.820509 -0.796088 -0.755066 -0.729416 -0.692058 -0.683614 -0.657196 -0.603842 -0.570934 -0.541035 -0.521600 -0.500399 -0.482416 -0.468732 -0.454593 -0.452736 -0.440266 -0.418024 -0.398886 -0.393507 -0.392928 -0.384262 -0.372348 -0.367228 -0.366099 -0.348473 -0.342649 -0.340950 -0.329807 -0.321158 -0.284288 -0.280503 -0.269025 -0.262743 -0.229626 -0.226622 -0.209444 -0.207461 -0.200846 -0.101190 -0.077439 -0.036218 -0.031617 -0.016479 0.016829 0.056699 0.077299 0.081744 0.083902 0.102851 0.109756 0.124108 0.124478 0.132973 0.135478 0.145097 0.155957 0.167763 0.169052 0.180836 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137.016887 29.117674 22.047466 22.046919 22.045123 22.045142 15.958217 15.955530 15.955608 15.954672 15.957497 15.954642 15.957375 15.953220 15.952981 21.398184 21.398148 20.479481 20.497679 20.496822 20.479011 20.497580 20.497718 2.077401 2.461718 1.957981 2.114124 1.946767 2.524202 2.626073 1.776766 1.558632 1.966188 2.074410 1.607589 1.765119 1.771304 1.691006 1.582631 1.487005 1.388172 1.542722 1.131775 1.597701 1.685537 1.974638 1.107439 1.409236 1.047038 1.231762 1.346658 1.649479 1.982857 1.416775 2.049544 1.947631 1.768226 2.371438 2.070443 2.407226 1.505253 1.878731 2.009409 2.336813 2.117163 1.729323 1.842121 1.888785 2.721496 1.821959 2.748279 2.105859 1.545607 1.440462 1.445287 1.428652 2.041190 1.929265 1.457012 1.002750 1.098198 1.225896 1.998079 1.565912 1.633889 0.692583 1.114621 1.796933 1.673954 1.869857 1.467743 2.023222 1.809936 1.641992 1.288436 1.856677 1.309341 1.417963 1.475521 1.292528 1.732718 1.682381 2.590748 1.475940 1.582722 2.232869 1.439255 2.708972 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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 H 1S 2S 18 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 N 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 H 1S|2S|18 H 1S|2S|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 0.74384 1.22401 0.97492 1.00948 1.09068 0.93002 1.80216 1.78436 1.80085 0.22703 0.22881 0.22790 0.91839 0.68831 0.89450 0.92639 0.62599 0.94547 0.74384 1.22402 0.97466 1.01028 1.08851 0.92832 1.80291 1.78377 1.80078 0.22723 0.22888 0.22798 0.92616 0.68073 0.89260 0.95945 0.60525 0.94734 1.13252 0.85920 0.97192 0.86098 1.09507 1.22560 1.05720 0.27405 0.41237 0.39281 1.15927 0.83107 0.83936 0.65462 0.91664 0.97314 1.14729 0.04204 0.11075 0.36752 1.15984 0.83009 0.89074 0.84603 0.86999 1.08227 0.92688 0.00950 0.21317 0.31561 1.16008 0.82996 0.91544 0.85351 0.84633 1.09904 0.85932 -0.03680 0.23467 0.26283 1.15913 0.83124 0.82652 0.73729 1.01229 0.98047 1.14900 0.22247 0.20175 0.50292 1.17436 0.81392 0.75356 0.45397 0.88885 0.90215 0.80820 -0.22916 -0.14169 0.19612 1.17436 0.81399 0.76855 0.30948 0.86414 0.90285 0.81861 -0.06547 -0.07863 0.18789 1.17447 0.81378 0.73286 0.80842 0.94275 0.74415 0.84049 0.15851 0.02279 0.23956 1.17436 0.81396 0.75255 0.57910 0.96800 0.88568 0.76629 0.13109 0.08395 0.19415 1.17433 0.81403 0.75141 0.54182 0.94122 0.90314 0.78628 0.04584 0.11401 0.20677 1.17447 0.81392 0.74408 0.68728 0.95641 0.76772 0.81989 -0.07115 -0.03547 0.22919 1.17455 0.81405 0.79089 0.22846 0.88721 0.84396 0.74766 0.10232 0.07228 0.16032 1.17425 0.81441 0.73897 0.68433 0.96028 0.77946 0.95181 0.19565 0.08868 0.22604 1.17425 0.81444 0.73902 0.68521 0.84849 0.89386 0.95073 0.11813 0.17792 0.19663 0.49989 0.18542 0.50594 0.19817 0.50460 0.22993 0.50457 0.22953 0.51157 0.26706 0.50977 0.25289 0.50983 0.25306 0.50722 0.23020 0.48167 0.20131 0.48797 0.17613 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 Cl Cl O N N N N C C C C C C C C C H H H H H H H H H H -0.043112 -0.052709 -0.281722 -0.041702 -0.144115 -0.024379 -0.623104 0.379710 0.304240 -0.477787 -0.349142 -0.278844 -0.086346 0.178300 -0.613877 -0.598661 0.314691 0.295883 0.265462 0.265898 0.221370 0.237335 0.237108 0.262584 0.317022 0.335897 0.00000 2.99050976e+00 1.11949622e+00 -3.50039822e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6011 2.8455 -0.8897 8.1649 -91.9226 -102.5923 -108.8787 -8.9979 4.4063 -1.2744 9.2086 -1.4611 -7.7475 -8.9979 4.4063 -1.2744 267.9724 72.2261 -83.5751 -6.2230 45.9141 -35.6893 13.8628 12.6370 -39.3058 3.9376 -4443.9827 -2194.6160 -363.2752 -162.2947 117.9956 -163.0153 308.1509 28.3148 335.2656 -994.5665 -853.8142 -442.0225 60.8727 45.8263 -16.9882 0 -1562.2770711 3.12E-9 3.592E-5 6.8463944,-1.086281,-5.7601134,-6.6897301,3.2759746,-0.947449 C01 [X(C9H10Cl2N4O1)] 2.9905098 1.1194962 -0.3500398 @ -0.000017097 0.000012780 0.000003487 0.000020623 0.000084541 -0.000030969 -0.000046264 -0.000031770 0.000010412 0.000143939 0.000099236 -0.000015994 0.000041390 0.000003842 -0.000005508 -0.000101196 -0.000052243 0.000007959 -0.000005151 0.000002378 0.000027190 -0.000063884 -0.000023899 0.000004871 -0.000016948 -0.000008291 0.000021215 0.000014907 0.000002455 -0.000009492 -0.000004831 0.000012841 0.000004322 0.000009035 0.000018597 -0.000019164 -0.000017666 -0.000113315 0.000029003 0.000111052 0.000012802 -0.000020805 -0.000016768 -0.000051653 0.000030183 -0.000054503 0.000012677 0.000010988 0.000001849 0.000003197 -0.000007794 -0.000005930 -0.000004573 0.000002819 -0.000010599 -0.000002063 -0.000002573 -0.000003032 0.000016547 -0.000009962 -0.000000454 0.000007492 -0.000008062 0.000008147 -0.000000755 -0.000006011 0.000007201 -0.000005988 -0.000005173 0.000000658 -0.000000173 -0.000002870 0.000001742 0.000005782 -0.000010954 0.000003779 -0.000000446 0.000002882 251.0284999999999 AuxInfo=1/0/N:15,16,11,12,13,8,9,10,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5;s1s8s9;s8;s9;s2s11s12;s3s7s8;s4;s4;s11;s12;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000290187 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H10Cl2N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.0284999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,8,9,10,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5;s1s8s9;s8;s9;s2s11s12;s3s7s8;s4;s4;s11;s12;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24968.inp" -scrdir="/scratch/" chk=000290187-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 000290187 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 35 35 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000190 0.000047 0.016009 0.005470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.202392e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1259.9882760516 196 448 196 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 26 26 26 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 0 251.0284999999999 AuxInfo=1/0/N:15,16,11,12,13,8,9,10,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5;s1s8s9;s8;s9;s2s11s12;s3s7s8;s4;s4;s11;s12;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.445958 0.000000 4.686424 5.193163 0.000000 4.856976 6.636517 8.390908 0.000000 2.897247 5.294429 6.183203 2.227656 0.000000 4.218270 5.319579 7.207856 1.351656 1.322756 0.000000 3.055869 6.512266 2.301773 7.620346 5.431379 6.680939 0.000000 2.867491 4.120107 2.426397 5.965432 3.765110 4.788226 2.513564 0.000000 2.766279 4.110979 4.915163 3.510097 1.423990 2.293162 4.548728 2.495503 0.000000 1.840507 4.608537 3.775687 4.667432 2.440244 3.598784 3.125701 1.420624 1.427832 0.000000 4.161885 2.784772 2.713699 6.285118 4.262786 4.977875 3.727545 1.422165 2.840618 2.429622 0.000000 4.103902 2.782665 5.038299 4.089663 2.512796 2.738169 5.300168 2.865865 1.423180 2.449226 2.451270 0.000000 4.621169 1.825089 4.112256 5.484234 3.764424 4.133507 4.944479 2.447689 2.432188 2.783476 1.400113 1.397638 0.000000 3.416987 5.219574 1.271659 7.342116 5.115321 6.235026 1.376190 1.530541 3.961999 2.675134 2.456526 4.384947 3.774918 0.000000 4.504823 7.728298 8.655982 1.473962 2.646610 2.472640 7.502322 6.292235 4.070459 4.887552 6.906581 5.016524 6.354744 7.493430 0.000000 6.308793 7.151233 9.601923 1.466133 3.569690 2.394999 9.000920 7.183221 4.688019 5.968906 7.304556 4.932970 6.310758 8.623003 2.566412 0.000000 5.017085 2.951948 2.249407 7.371062 5.355636 6.055229 3.917234 2.151117 3.934213 3.408195 1.093928 3.452955 2.194711 2.542158 7.998045 8.359575 0.000000 4.937113 2.936766 6.097672 3.709493 2.751985 2.423615 6.379262 3.958490 2.171352 3.436326 3.447733 1.092687 2.184442 5.476925 4.884345 4.262084 4.368996 0.000000 4.057439 7.778325 8.308393 2.127780 2.638507 2.793376 7.047392 6.010994 3.976887 4.612392 6.731954 5.044321 6.310756 7.123247 1.105113 3.293432 7.805212 5.055877 0.000000 4.048205 7.774388 8.300664 2.127084 2.631816 2.790220 7.036898 6.002961 3.970023 4.604169 6.725173 5.039148 6.305263 7.114513 1.105022 3.298764 7.798618 5.052215 1.775628 0.000000 5.532345 8.672064 9.755233 2.101975 3.723967 3.354685 8.558366 7.393062 5.146410 5.988257 7.986570 6.016152 7.379438 8.587135 1.100947 2.600846 9.079590 5.772637 1.810704 1.810934 0.000000 6.835100 7.828264 10.242229 2.128866 4.214655 3.131051 9.579773 7.832068 5.364456 6.600923 7.983802 5.641801 7.006372 9.247628 2.883130 1.106134 9.036094 4.979126 3.380098 3.831578 2.663896 0.000000 6.840369 7.844135 10.254152 2.128026 4.221498 3.138569 9.587008 7.842871 5.374447 6.610105 7.996827 5.654645 7.020318 9.257754 2.877048 1.105935 9.049888 4.992513 3.820177 3.386794 2.647581 1.796515 0.000000 6.607463 6.408372 9.401523 2.087475 3.727606 2.412122 9.067597 7.029394 4.572073 5.956133 6.937098 4.493409 5.803877 8.527584 3.456424 1.100129 7.943571 3.647503 4.095087 4.095199 3.662464 1.798003 1.798223 0.000000 2.229814 6.847948 3.233676 7.003473 4.891475 6.192608 1.020211 2.727960 4.242174 2.839700 4.108744 5.227807 5.144815 2.111770 6.734214 8.427794 4.528396 6.260026 6.250530 6.239250 7.759680 8.975403 8.980806 8.603928 0.000000 3.974414 7.262997 2.488541 8.626868 6.446147 7.700072 1.019669 3.425039 5.562561 4.142434 4.502990 6.263189 5.799597 2.046909 8.462405 10.014896 4.493279 7.349708 7.981912 7.971502 9.504189 10.585129 10.592353 10.087219 1.771193 0.000000 C9H10Cl2N4O 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 0 251.0284999999999 AuxInfo=1/0/N:15,16,11,12,13,8,9,10,14,2,1,7,5,6,4,3/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.2,14.2,16.1/rA:26ClClO1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;s4s5;;;s5;s1s8s9;s8;s9;s2s11s12;s3s7s8;s4;s4;s11;s12;s15;s15;s15;s16;s16;s16;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4988898 0.2710769 0.1760342 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 38590 LenC2= 6632 LenP2D= 21133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.29D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1561.95840817077 -1561.25585857139 0.702549599380 -1561.87996236903 -0.624103797645 -1562.18836460480 -0.308402235773 -1562.16976175000 0.018602854809 -1562.24036077656 -0.070599026570 -1562.27548671125 -0.035125934684 -1562.27662277051 -0.001136059260 -1562.27695297001 -0.000330199498 -1562.27701343122 -0.000060461217 -1562.27701930342 -0.000005872200 -1562.27707165565 -0.000052352230 -1562.27706885947 0.000002796180 -1562.27707221986 -0.000003360388 -1562.27707210436 0.000000115507 -1562.27707226630 -0.000000161940 -1562.27707228467 -0.000000018370 -1562.27707228626 -0.000000001592 -1562.27707228635 -0.000000000092 -1562.27707228636 -0.000000000007 -1562.27707229 20 1.556744580555e+03 -6.204441346472e+03 1.825431417578e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200998. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.07D-14 1.23D-09 XBig12= 8.83D+02 2.34D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.07D-14 1.23D-09 XBig12= 3.97D+02 3.24D+00. 78 vectors produced by pass 2 Test12= 1.07D-14 1.23D-09 XBig12= 1.35D+00 1.58D-01. 78 vectors produced by pass 3 Test12= 1.07D-14 1.23D-09 XBig12= 1.68D-03 4.37D-03. 67 vectors produced by pass 4 Test12= 1.07D-14 1.23D-09 XBig12= 5.00D-07 7.81D-05. 17 vectors produced by pass 5 Test12= 1.07D-14 1.23D-09 XBig12= 4.50D-11 8.78D-07. 2 vectors produced by pass 6 Test12= 1.07D-14 1.23D-09 XBig12= 5.32D-15 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 398 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.354 8.756 189.175 -0.028 0.025 66.315 534.851 34.476 371.923 0.116 0.069 99.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1290.600S 2018-04-12T15:07:18.000+02:00 -100.72006 -100.70276 -18.73291 -14.08798 -14.08531 -14.03063 -14.01964 -10.01362 -9.98422 -9.97392 -9.96520 -9.95376 -9.94768 -9.94625 -9.92778 -9.92285 -9.19908 -9.18174 -7.02467 -7.01105 -7.01102 -7.00759 -6.99377 -6.99335 -1.00178 -0.94802 -0.87306 -0.83162 -0.82051 -0.79609 -0.75507 -0.72942 -0.69206 -0.68361 -0.65720 -0.60384 -0.57093 -0.54103 -0.52160 -0.50040 -0.48242 -0.46873 -0.45459 -0.45274 -0.44027 -0.41802 -0.39889 -0.39351 -0.39293 -0.38426 -0.37235 -0.36723 -0.36610 -0.34847 -0.34265 -0.34095 -0.32981 -0.32116 -0.28429 -0.28051 -0.26902 -0.26274 -0.22963 -0.22662 -0.20944 -0.20746 -0.20085 -0.10119 -0.07744 -0.03622 -0.03162 -0.01648 0.01683 0.05669 0.07730 0.08174 0.08390 0.10285 0.10976 0.12411 0.12448 0.13298 0.13548 0.14510 0.15595 0.16776 0.16906 0.18086 0.18545 0.20516 0.20919 0.21732 0.22923 0.24309 0.24997 0.25581 0.27055 0.27174 0.27821 0.28542 0.29330 0.30319 0.31497 0.32946 0.33307 0.34756 0.35755 0.36320 0.36751 0.37796 0.38193 0.38820 0.40102 0.40785 0.41912 0.43829 0.44575 0.45421 0.48970 0.50235 0.51211 0.51481 0.51827 0.53195 0.54290 0.54962 0.57271 0.59882 0.60863 0.61819 0.62446 0.63748 0.65419 0.66674 0.69478 0.70236 0.71106 0.71119 0.72952 0.74824 0.77461 0.78632 0.81019 0.83498 0.85520 0.86818 0.88403 0.90795 0.92146 0.97084 0.99581 1.00216 1.00722 1.02438 1.03218 1.05230 1.06295 1.07262 1.07969 1.09605 1.15050 1.15822 1.17123 1.18572 1.19827 1.28007 1.30894 1.35156 1.40958 1.45594 1.49987 1.70238 5.86561 5.87605 5.90326 5.91224 5.91473 5.98440 8.80951 8.87349 22.23274 22.48530 22.48973 22.53630 22.54292 22.59521 22.66468 22.67820 22.77119 31.32911 31.46633 31.48732 31.55501 41.55915 217.71163 217.78413 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 Cl Cl O N N N N C C C C C C C C C H H H H H H H H H H -0.043049 -0.052773 -0.281727 -0.041653 -0.144129 -0.024361 -0.623128 0.379781 0.304228 -0.478020 -0.349043 -0.278872 -0.086215 0.178306 -0.613881 -0.598649 0.314677 0.295866 0.265465 0.265892 0.221361 0.237326 0.237098 0.262576 0.317024 0.335902 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 Cl Cl O N N N N C C C C C C C C C -0.043049 -0.052773 -0.281727 -0.041653 -0.144129 -0.024361 0.029797 0.379781 0.304228 -0.478020 -0.034367 0.016994 -0.086215 0.178306 0.138837 0.138350 0.00000 -3.02728731e+00 -1.07487951e+00 -2.22082666e-03 2.66353540e+02 8.75635975e+00 1.89175289e+02 -2.78062893e-02 2.48441120e-02 6.63153382e+01 -5.1744 -4.8059 -0.0031 -0.0020 -0.0012 1.5599 13.7393 17.9223 45.2852 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 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 12.7202 17.5580 45.2846 71.9991 83.8736 91.6352 130.8707 158.4736 158.6707 208.4525 219.9468 233.1267 264.9822 274.1361 307.7790 346.0528 349.7753 383.2606 387.8992 425.7754 473.9010 480.4950 561.0754 575.9082 582.1516 604.6944 617.7149 620.4199 678.8463 718.9260 764.1794 810.8504 846.2973 911.4236 939.4364 948.5990 1005.7170 1037.3422 1069.4896 1079.6227 1082.9636 1107.2622 1127.8920 1176.5175 1207.5364 1285.8566 1316.4839 1339.6836 1352.8656 1361.5622 1396.4455 1408.4518 1417.6497 1439.6549 1441.8602 1467.6497 1478.9764 1489.6515 1541.1456 1576.3044 1586.1571 1628.3199 2975.1780 2989.9392 3052.9059 3068.8207 3122.1123 3126.5292 3167.5346 3178.7982 3486.9693 3650.5911 2.9693 6.2468 7.7731 5.1357 2.1764 1.8220 1.6541 7.9131 2.8081 2.3389 4.7764 8.5538 4.9374 7.3670 19.7275 6.7474 4.5697 6.0598 6.8460 3.2138 6.9567 3.2032 4.5291 3.9883 1.1768 4.9573 5.9640 1.4620 6.1700 4.5052 5.1614 7.8281 4.5695 1.5208 1.3928 7.6170 7.6170 1.4663 2.1649 1.9029 1.2464 1.5297 1.3544 2.2079 2.7003 4.7873 4.2189 4.5309 4.0724 5.3241 3.8197 4.8822 1.1519 1.0438 1.2623 1.0453 1.0702 1.1618 5.7503 2.4553 5.8024 2.1296 1.0354 1.0335 1.1020 1.0997 1.1011 1.0989 1.0919 1.0921 1.0466 1.1032 0.0003 0.0011 0.0094 0.0157 0.0090 0.0090 0.0167 0.1171 0.0417 0.0599 0.1361 0.2739 0.2043 0.3262 1.1010 0.4761 0.3294 0.5244 0.6069 0.3433 0.9205 0.4357 0.8401 0.7794 0.2350 1.0680 1.3408 0.3316 1.6752 1.3719 1.7758 3.0324 1.9283 0.7443 0.7242 4.0383 4.5393 0.9296 1.4589 1.3068 0.8613 1.1050 1.0151 1.8006 2.3198 4.6636 4.3080 4.7911 4.3915 5.8153 4.3886 5.7062 1.3640 1.2747 1.5462 1.3266 1.3792 1.5190 8.0469 3.5945 8.6010 3.3269 5.4001 5.4438 6.0512 6.1022 6.3235 6.3289 6.4545 6.5016 7.4979 8.6626 0.4573 9.2269 1.3761 0.8091 3.1020 0.0831 0.4820 0.8717 1.2975 5.0957 6.0466 0.0573 0.0650 2.4514 0.1807 1.8135 32.9311 1.5310 1.9785 7.5714 8.3765 0.1603 46.6404 7.5559 134.0868 3.6438 22.1131 135.2707 3.1865 15.0199 16.9752 38.9526 11.4177 29.3518 13.1003 34.2193 57.8345 17.7321 114.9947 0.3466 0.0890 14.0541 0.5075 13.7410 5.3763 9.0194 10.8247 442.1286 223.1978 89.4665 127.3705 31.4462 18.2679 19.8501 25.3628 13.9021 22.9009 68.3464 182.5300 93.6012 35.8500 226.4716 76.3959 43.5837 29.6931 14.8859 8.4285 14.0640 26.0218 1.4132 49.9617 113.6704 17 17 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 0.27 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.06 0.02 0.16 0.34 -0.02 -0.16 0.34 0.00 0.00 0.32 -0.06 0.18 -0.27 0.05 -0.18 -0.27 0.00 0.00 -0.43 0.00 0.00 -0.14 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 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