Gaussian 09 GINC-KIMIK2125 CBGUSER 000029238 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 263.57369999999986 0 1 AuxInfo=1/0/N:18,15,14,13,16,17,12,10,11,1,9,6,8,7,4,5,2,3/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1,18.1/rA:25ClO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s10;s8;s11s12;s10;s12s14;s9;s1s16;s17;s13;s14;s15;s6;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5144.inp" -scrdir="/scratch/" chk=000029238.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 000029238 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 35 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 2 2 2 2 0 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 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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 13 14 14 15 16 16 17 18 18 17 7 7 8 8 9 10 22 11 12 16 11 14 13 13 15 19 15 20 21 17 23 18 24 25 1.7173 1.2527 1.2527 1.2541 1.2542 1.3424 1.4132 1.0107 1.423 1.4201 1.2933 1.3949 1.3948 1.3948 1.3948 1.3949 1.0875 1.3949 1.0867 1.0871 1.4803 1.1069 1.3357 1.0856 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 2 2 3 4 4 5 6 6 6 11 7 7 10 8 8 13 11 11 12 10 10 15 12 12 14 9 9 17 1 1 16 17 17 24 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 22 22 3 11 11 5 12 12 16 11 14 14 10 13 13 13 15 15 12 19 19 15 20 20 14 21 21 17 23 23 16 18 18 24 25 25 120.335 120.1043 119.5606 122.7831 118.6106 118.6063 122.5452 118.7366 118.7182 113.4476 121.1016 118.9011 119.9973 121.1281 118.8733 119.9985 120.0399 119.957 120.0031 120.0042 120.2499 119.7459 120.0068 122.2102 117.783 119.9901 122.0412 117.9686 123.4614 121.3425 115.1961 118.6534 122.0403 119.3063 121.279 121.8674 116.8536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 22 9 9 22 22 2 2 3 3 4 4 5 5 6 6 6 6 14 14 6 6 11 11 7 7 10 10 8 8 15 15 8 8 13 13 10 10 20 20 9 9 23 23 1 1 16 16 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 11 14 11 14 10 13 10 13 13 15 13 15 17 23 7 13 7 13 15 20 15 20 12 19 12 19 11 19 11 19 14 21 14 21 12 21 12 21 1 18 1 18 24 25 24 25 179.9983 0.1046 179.7657 -0.1524 -0.3401 179.7419 -179.9125 -0.0031 0.0514 179.9608 -179.9737 -0.0005 -0.0163 179.957 179.9927 0.0001 -0.0087 -179.9171 179.9084 0.0 179.9142 -0.0738 -0.0048 -179.9928 -179.9105 0.0736 0.0 179.9841 179.978 -0.0062 0.0048 -179.9794 -179.9828 0.0177 -0.0095 179.991 0.0095 -179.9909 179.9981 -0.0024 -0.0243 -179.9782 179.9687 0.0148 0.0236 -179.9783 179.9759 -0.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 8001 NPrTT= 41439 LenC2= 6706 LenP2D= 22006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.09D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01026 0.01420 0.01426 0.01621 0.01662 0.01794 0.01897 0.01930 0.01961 0.02009 0.02054 0.02059 0.02156 0.02156 0.02156 0.02157 0.02158 0.02940 0.02940 0.03083 0.05005 0.09515 0.13181 0.14965 0.15960 0.16000 0.16001 0.16005 0.16038 0.18899 0.21053 0.22224 0.22353 0.22685 0.24225 0.24664 0.24935 0.25000 0.25000 0.25012 0.25095 0.25267 0.28812 0.31291 0.33090 0.34927 0.35077 0.35152 0.35230 0.35353 0.35600 0.36403 0.40529 0.41602 0.42492 0.43651 0.45350 0.45710 0.46229 0.46424 0.48294 0.57925 0.60059 0.67990 0.72839 0.75247 0.81671 0.81824 0.92776 RFO step: Lambda=-1.29979824D-06. 1 2 3 0.00204913 0.00000899 0.00000000 0.00000937 0.00000540 0.00000540 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 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 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 3.44143 2.42820 2.48556 2.44387 2.44056 2.60457 2.61411 1.97083 2.76932 2.79041 2.49060 2.72673 2.70646 2.66868 2.64355 2.68848 2.06534 2.63222 2.06301 2.06554 2.75449 2.09021 2.57320 2.06409 2.07112 2.08443 2.18151 2.01725 2.13234 2.08363 2.06722 2.16964 2.05146 2.06208 2.04037 2.12381 2.10261 2.05677 2.13397 2.03639 2.11282 2.07842 2.08379 2.12098 2.07612 2.09543 2.11163 2.11329 2.04988 2.12002 2.08639 2.07747 2.11933 2.12563 2.14866 2.00889 2.03853 2.08516 2.15950 2.13107 2.09617 2.05594 -3.14132 -0.00003 3.14136 -0.00002 0.00004 -3.14134 -3.13943 0.00209 -0.00152 3.13999 -3.14009 0.00146 -0.00143 3.14012 3.14135 0.00007 0.00012 -3.14138 3.14151 0.00000 3.14146 -0.00013 0.00007 -3.14152 3.14157 0.00006 -0.00011 3.14157 -3.14149 0.00001 0.00014 -3.14153 3.14156 -0.00003 -0.00007 3.14152 -0.00004 3.14155 3.14155 -0.00004 0.00007 -3.14139 3.14137 -0.00010 0.00007 -3.14147 3.14153 -0.00001 -0.00005 0.00000 0.00017 0.00003 0.00004 -0.00021 -0.00012 -0.00001 -0.00013 0.00002 -0.00011 -0.00008 -0.00010 -0.00005 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00009 0.00006 0.00003 0.00005 0.00007 -0.00011 0.00000 -0.00001 0.00001 -0.00014 -0.00010 0.00005 0.00005 -0.00013 0.00013 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00004 0.00004 0.00001 0.00004 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00018 -0.00017 0.00017 0.00018 -0.00015 -0.00014 0.00014 0.00015 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00017 -0.00022 -0.00011 -0.00015 -0.00003 -0.00007 -0.00003 -0.00014 -0.00016 -0.00009 -0.00024 -0.00011 -0.00016 -0.00001 -0.00010 -0.00007 -0.00005 0.00002 -0.00004 -0.00008 -0.00001 -0.00018 -0.00009 -0.00002 -0.00017 0.00008 0.00008 -0.00011 0.00000 0.00011 -0.00009 0.00012 -0.00002 -0.00035 -0.00001 0.00004 -0.00003 -0.00040 0.00012 0.00027 0.00002 -0.00012 0.00011 -0.00028 0.00013 0.00015 -0.00009 -0.00005 0.00014 0.00003 -0.00012 0.00009 0.00000 -0.00004 0.00003 -0.00005 -0.00009 0.00014 -0.00002 -0.00004 0.00006 -0.00047 0.00045 -0.00019 -0.00045 -0.00102 -0.00128 -0.00153 -0.00169 0.00060 0.00044 -0.00041 -0.00044 0.00042 0.00038 0.00023 0.00003 -0.00062 -0.00046 -0.00037 -0.00020 0.00036 0.00021 0.00011 -0.00005 0.00033 0.00015 0.00018 -0.00001 -0.00009 0.00010 -0.00006 0.00013 0.00000 0.00007 -0.00003 0.00004 0.00000 -0.00007 0.00017 0.00010 -0.00007 -0.00010 0.00011 0.00009 -0.00003 -0.00003 0.00000 -0.00001 0.00041 0.00028 0.00111 0.00023 0.00035 -0.00013 0.00008 0.00016 -0.00026 0.00044 0.00024 0.00060 0.00017 0.00053 -0.00006 0.00033 0.00024 0.00011 -0.00004 0.00011 0.00015 0.00005 0.00045 0.00023 0.00005 0.00026 0.00010 -0.00037 0.00028 0.00027 -0.00055 0.00031 -0.00036 0.00009 0.00074 -0.00015 -0.00015 0.00030 0.00112 -0.00017 -0.00095 -0.00004 0.00035 -0.00031 0.00086 -0.00043 -0.00043 0.00019 0.00018 -0.00037 -0.00009 0.00041 -0.00031 0.00000 0.00007 -0.00007 0.00013 0.00013 -0.00026 -0.00003 0.00018 -0.00015 0.00124 -0.00139 0.00074 0.00141 0.00312 0.00380 -0.00015 0.00048 0.00255 0.00318 -0.00692 -0.00670 0.00674 0.00695 -0.00040 -0.00019 0.00181 0.00115 0.00115 0.00049 -0.00099 -0.00051 -0.00034 0.00014 -0.00082 -0.00057 -0.00020 0.00005 -0.00003 -0.00028 -0.00025 -0.00050 0.00017 -0.00021 0.00039 0.00001 -0.00009 0.00031 -0.00059 -0.00019 0.00010 0.00007 -0.00009 -0.00012 0.00001 -0.00001 0.00004 0.00002 0.00036 0.00012 0.00089 0.00012 0.00020 -0.00016 0.00001 0.00013 -0.00040 0.00028 0.00015 0.00036 0.00006 0.00036 -0.00007 0.00024 0.00017 0.00006 -0.00002 0.00007 0.00006 0.00004 0.00026 0.00014 0.00003 0.00010 0.00018 -0.00028 0.00017 0.00027 -0.00043 0.00018 -0.00027 0.00004 0.00039 -0.00016 -0.00011 0.00027 0.00072 -0.00004 -0.00068 -0.00002 0.00022 -0.00020 0.00058 -0.00030 -0.00028 0.00010 0.00014 -0.00023 -0.00007 0.00029 -0.00022 0.00000 0.00003 -0.00003 0.00008 0.00004 -0.00012 -0.00004 0.00013 -0.00009 0.00077 -0.00094 0.00055 0.00096 0.00210 0.00252 -0.00168 -0.00120 0.00315 0.00362 -0.00732 -0.00714 0.00715 0.00734 -0.00017 -0.00016 0.00118 0.00069 0.00078 0.00029 -0.00063 -0.00030 -0.00023 0.00010 -0.00049 -0.00042 -0.00003 0.00004 -0.00012 -0.00019 -0.00030 -0.00037 0.00017 -0.00015 0.00036 0.00004 -0.00008 0.00024 -0.00042 -0.00010 0.00003 -0.00003 0.00002 -0.00004 -0.00002 -0.00004 0.00005 0.00002 3.44180 2.42832 2.48645 2.44399 2.44076 2.60441 2.61412 1.97097 2.76892 2.79069 2.49075 2.72708 2.70653 2.66904 2.64348 2.68871 2.06551 2.63228 2.06300 2.06560 2.75456 2.09025 2.57347 2.06424 2.07115 2.08453 2.18169 2.01696 2.13250 2.08390 2.06678 2.16982 2.05119 2.06212 2.04076 2.12365 2.10250 2.05704 2.13470 2.03635 2.11214 2.07839 2.08401 2.12078 2.07671 2.09513 2.11135 2.11339 2.05002 2.11978 2.08632 2.07776 2.11910 2.12563 2.14870 2.00886 2.03860 2.08520 2.15938 2.13103 2.09630 2.05586 -3.14055 -0.00097 -3.14128 0.00094 0.00214 -3.13883 -3.14110 0.00088 0.00163 -3.13957 3.13577 -0.00568 0.00572 -3.13573 3.14118 -0.00009 0.00131 -3.14069 -3.14090 0.00029 3.14083 -0.00043 -0.00016 -3.14142 3.14107 -0.00036 -0.00013 -3.14157 3.14158 -0.00017 -0.00016 3.14128 -3.14145 -0.00017 0.00029 3.14156 -0.00012 -3.14139 3.14113 -0.00014 0.00010 -3.14142 3.14139 -0.00013 0.00006 -3.14152 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000065 0.009820 0.002049 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.982434e-06 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 1 2 3 4 5 6 6 6 7 8 9 10 10 11 12 12 13 14 14 15 16 16 17 18 18 17 7 7 8 8 9 10 22 11 12 16 11 14 13 13 15 19 15 20 21 17 23 18 24 25 1.8211 1.285 1.3153 1.2932 1.2915 1.3783 1.3833 1.0429 1.4655 1.4766 1.318 1.4429 1.4322 1.4122 1.3989 1.4227 1.0929 1.3929 1.0917 1.093 1.4576 1.1061 1.3617 1.0923 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 9 9 10 2 2 3 4 4 5 6 6 6 11 7 7 10 8 8 13 11 11 12 10 10 15 12 12 14 9 9 17 1 1 16 17 17 24 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 22 22 3 11 11 5 12 12 16 11 14 14 10 13 13 13 15 15 12 19 19 15 20 20 14 21 21 17 23 23 16 18 18 24 25 25 119.4291 124.9912 115.5798 122.1738 119.3831 118.4428 124.311 117.5403 118.1485 116.9045 121.6853 120.4706 117.8442 122.2677 116.6768 121.0555 119.0846 119.3922 121.5232 118.9532 120.0592 120.9876 121.0827 117.4493 121.468 119.5413 119.0303 121.4284 121.7895 123.1094 115.1011 116.799 119.4709 123.73 122.1015 120.1017 117.7968 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 22 9 9 22 22 2 2 3 3 4 4 5 5 6 6 6 6 14 14 6 6 11 11 7 7 10 10 8 8 15 15 8 8 13 13 10 10 20 20 9 9 23 23 1 1 16 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 9 9 10 10 10 10 11 11 11 11 12 12 12 12 16 16 11 11 11 11 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 16 16 11 14 11 14 10 13 10 13 13 15 13 15 17 23 7 13 7 13 15 20 15 20 12 19 12 19 11 19 11 19 14 21 14 21 12 21 12 21 1 18 1 18 24 25 24 -179.9846 -0.0018 -180.0135 -0.0013 0.0021 -179.9857 -179.8758 0.1195 -0.0873 -180.092 180.0861 0.0836 -0.082 -180.0845 179.9859 0.0042 0.0071 -179.988 -180.0047 0.0002 179.9923 -0.0076 0.004 -179.9959 179.9985 0.0034 -0.0062 -180.0013 180.0057 0.0007 0.0082 180.0033 -180.0016 -0.0015 -0.0042 179.996 -0.0021 -180.0022 179.9978 -0.0024 0.0042 -179.9886 179.9872 -0.0055 0.0041 -179.9932 179.9966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 263.57369999999986 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5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74382 1.22403 0.97450 1.00968 1.09220 0.92708 1.80403 1.78243 1.80224 0.22662 0.22832 0.22739 0.94662 0.67232 0.91674 0.94199 0.51380 0.95048 1.13268 0.85886 0.98742 0.92488 1.08289 1.18975 1.04484 0.26903 0.33249 0.35465 1.13258 0.85898 0.97392 0.92787 0.94368 1.33281 1.07745 0.17595 0.42968 0.39376 1.13267 0.85888 0.98597 0.91877 1.36587 0.91119 1.04362 0.43532 0.18117 0.36263 1.13267 0.85888 0.98572 0.92076 1.11975 1.15646 1.04455 0.30027 0.31603 0.36158 1.15913 0.83100 0.83264 0.75209 0.94159 1.00792 1.16128 0.11926 0.18437 0.44475 1.15950 0.83053 0.89481 0.58523 0.95979 1.02319 0.99415 0.04254 0.17395 0.30042 1.15951 0.83051 0.89669 0.58195 1.01950 0.96958 0.98675 0.16219 0.06433 0.30577 1.15978 0.83018 0.89926 0.74091 0.91655 1.13340 0.86045 -0.06427 0.19790 0.26259 1.17435 0.81391 0.77388 0.27381 0.84561 0.96156 0.79340 -0.03679 -0.07998 0.17247 1.17416 0.81392 0.76030 0.29335 0.95660 0.79984 0.90157 -0.15295 -0.05674 0.22968 1.17424 0.81397 0.76724 0.30260 0.82294 0.94470 0.87051 -0.08762 -0.29284 0.22442 1.17433 0.81395 0.75579 0.60809 0.95545 0.95403 0.72432 0.17341 0.17729 0.17795 1.17428 0.81407 0.75129 0.55587 0.95574 0.92110 0.77757 0.05876 0.05631 0.22558 1.17438 0.81397 0.75846 0.57175 0.92365 0.97676 0.71905 0.10237 0.15331 0.20290 1.17435 0.81420 0.77286 0.45994 0.88523 0.92725 0.79789 0.02020 0.16328 0.21827 1.17443 0.81401 0.76818 0.48475 0.96062 0.80175 0.82666 0.04144 -0.16116 0.23986 1.17438 0.81423 0.75614 0.57440 0.94151 0.94790 0.74717 0.12693 0.20795 0.25464 0.49931 0.15855 0.50791 0.18584 0.50850 0.19071 0.48077 0.16799 0.51206 0.27812 0.51093 0.23563 0.51271 0.25488 -6.8117 0.1212 0.0231 6.8128 -120.1864 -123.3139 -109.2664 -3.7231 0.0130 0.0245 -2.5975 -5.7251 8.3225 -3.7231 0.0130 0.0245 -149.2917 -2.4960 0.0793 5.9053 88.0054 0.2235 54.7144 18.7778 0.1696 -0.0396 -7234.1863 -2058.5781 -106.0413 -146.8148 0.5334 -204.5255 -0.0042 -0.6218 -0.2685 -1645.8495 -1254.3326 -321.8046 0.0372 -0.0680 -73.8114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.57369999999986 AuxInfo=1/0/N:18,15,14,13,16,17,12,10,11,1,9,6,8,7,4,5,2,3/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1,18.1/rA:25ClO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s10;s8;s11s12;s10;s12s14;s9;s1s16;s17;s13;s14;s15;s6;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.615711 0.000000 6.875132 2.276187 0.000000 8.659519 6.276733 7.176696 0.000000 9.667057 4.800060 6.316862 2.285467 0.000000 4.390646 4.235213 2.605924 6.388649 6.411542 0.000000 7.338171 1.284950 1.315300 6.066683 5.034300 2.952543 0.000000 8.569378 5.027625 6.108988 1.293241 1.291490 5.693681 4.927250 0.000000 3.015630 5.612662 3.896162 6.953438 7.361111 1.378280 4.330665 6.475815 0.000000 5.152397 3.699970 2.862959 5.036297 5.053911 1.383329 2.547039 4.310395 2.384716 0.000000 6.583155 2.376234 2.390329 4.791657 4.178883 2.468292 1.465461 3.771367 3.720236 1.442921 0.000000 7.296455 4.132477 4.808927 2.370403 2.376487 4.217100 3.737200 1.476624 5.034818 2.833792 2.421564 0.000000 7.529040 2.733640 3.644097 3.633307 2.767173 3.754466 2.449523 2.479031 4.870221 2.485703 1.412206 1.398908 0.000000 4.867282 4.838358 4.290443 4.166834 4.808442 2.444200 3.828080 3.778146 2.787010 1.432199 2.462449 2.432763 2.840932 0.000000 6.067891 5.016700 5.082067 2.774366 3.661644 3.718555 4.290838 2.503294 4.179919 2.459928 2.826482 1.422680 2.462131 1.392910 0.000000 2.799068 6.350495 4.329287 8.270281 8.606837 2.297974 5.077829 7.766272 1.317970 3.565211 4.766265 6.311716 6.026329 4.104526 5.497364 0.000000 1.821128 7.798389 5.784086 9.164648 9.759177 3.665078 6.521086 8.816497 2.426056 4.810010 6.111037 7.407710 7.295713 5.049147 6.412558 1.457615 0.000000 2.758752 8.731297 6.583310 10.515321 11.039601 4.784281 7.482589 10.133757 3.678508 6.029914 7.252467 8.707194 8.504521 6.381973 7.755643 2.486577 1.361681 0.000000 8.584367 2.377860 3.952958 3.984923 2.448283 4.640424 2.642701 2.702610 5.845389 3.474618 2.176012 2.173883 1.092931 3.933860 3.455511 6.937287 8.259329 9.423847 0.000000 3.896684 5.803950 4.945597 4.843767 5.787612 2.646367 4.703979 4.672709 2.406337 2.164363 3.441994 3.435445 3.932348 1.091700 2.172469 3.667521 4.349405 5.709620 5.025269 0.000000 6.249089 6.074495 6.161542 2.427059 3.980523 4.614126 5.382709 2.698164 4.841376 3.458984 3.919025 2.174392 3.438207 2.173175 1.093036 6.145873 6.879795 8.240849 4.340459 2.532747 0.000000 5.102581 3.775232 1.775742 7.056903 6.769881 1.042920 2.523270 6.221426 2.153123 2.060850 2.607386 4.765022 4.012850 3.359178 4.518848 2.592669 4.049580 4.960169 4.719595 3.678499 5.491164 0.000000 3.801713 6.104648 3.910385 8.889696 8.966712 2.563762 4.890464 8.251639 2.133800 3.944615 4.907269 6.775915 6.268945 4.781702 6.150988 1.106094 2.171630 2.686141 7.067315 4.536213 6.913999 2.390771 0.000000 2.913877 9.792632 7.664551 11.233502 11.905584 5.770507 8.534854 10.942942 4.575454 6.957097 8.233545 9.548005 9.442310 7.166458 8.508485 3.484228 2.151284 1.092271 10.393524 6.390897 8.893287 6.017561 3.776101 0.000000 3.781602 8.545885 6.312154 10.994984 11.308260 4.914547 7.349596 10.496628 4.043917 6.254378 7.337035 9.037112 8.666911 6.828315 8.220639 2.733530 2.133623 1.095990 9.508260 6.295578 8.816790 4.856546 2.465838 1.873706 0.000000 0.6062004 0.1698478 0.1326745 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= 193 193 193 193 193 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 8001 NPrTT= 41439 LenC2= 6675 LenP2D= 21773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.32D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 193 193 193 193 193 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1325.22352629380 -1325.30138795653 -0.077861662737 -1323.04993570612 2.251452250414 -1325.44977232649 -2.399836620370 -1325.65335091145 -0.203578584956 -1325.70437612093 -0.051025209484 -1325.71343996564 -0.009063844711 -1325.74014774960 -0.026707783959 -1325.74636603885 -0.006218289254 -1325.74691705697 -0.000551018115 -1325.74704927652 -0.000132219555 -1325.74710859319 -0.000059316669 -1325.74711560331 -0.000007010120 -1325.74711731048 -0.000001707170 -1325.74713421322 -0.000016902732 -1325.74713425196 -0.000000038745 -1325.74713416194 0.000000090017 -1325.74713439036 -0.000000228412 -1325.74713455986 -0.000000169502 -1325.74713456377 -0.000000003911 -1325.74713456415 -0.000000000382 -1325.74713456423 -0.000000000075 -1325.74713456425 -0.000000000028 -1325.74713456429 -0.000000000040 -1325.74713456 24 1.322234170953e+03 -5.793798831632e+03 1.807708773346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523208. IVT= 143840 IEndB= 143840 NGot= 4160749568 MDV= 3950408973 LenX= 3950408973 LenY= 3950367728 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67991102e+00 4.76710440e-02 9.10202266e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.004052590 -0.042849668 -0.000090149 0.037509785 0.030461997 -0.000125327 -0.058634343 0.028381175 0.000108234 0.002511528 -0.052596055 0.000050968 0.034860024 0.039574434 -0.000061375 0.038753763 -0.016071165 0.000141995 0.026127421 -0.014911853 -0.000008342 0.000247111 0.003142523 -0.000067381 0.001093057 -0.026138198 -0.000026043 -0.060276422 0.007742235 -0.000039435 0.017425941 -0.008672251 0.000009433 -0.020145283 0.015458644 0.000034096 0.014219523 0.005034596 0.000017920 0.014027879 -0.025268871 -0.000013195 -0.019903084 -0.014544298 0.000071000 -0.036750187 -0.003509129 -0.000001323 0.033422696 0.040236469 0.000074126 -0.027710518 0.006525868 0.000003709 0.002289324 0.003259984 -0.000012008 -0.006893083 0.003553298 -0.000008403 0.006022771 -0.002758500 -0.000001638 0.005713261 0.019677227 -0.000068562 -0.003527607 0.000017885 0.000003603 -0.005569278 -0.001905604 -0.000009470 0.001133131 0.006159259 0.000017566 0.060276422 0.019754256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1325.77567504552 -1325.77573203198 -0.000056986460 -1325.77572444283 0.000007589153 -1325.77573282073 -0.000008377896 -1325.77573280751 0.000000013221 -1325.77573302399 -0.000000216482 -1325.77573304717 -0.000000023180 -1325.77573305027 -0.000000003103 -1325.77573305097 -0.000000000696 -1325.77573305106 -0.000000000096 -1325.77573305106 0.000000000007 -1325.77573305 11 1.320835492758e+03 -5.746661394036e+03 1.785217679072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523208. IVT= 143840 IEndB= 143840 NGot= 4160749568 MDV= 3950408973 LenX= 3950408973 LenY= 3950367728 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.723757 -18.825595 -18.825282 -18.809174 -18.808872 -14.237295 -14.221067 -14.108302 -14.086604 -10.022102 -10.010444 -10.004980 -9.995361 -9.991274 -9.970254 -9.964849 -9.955385 -9.946561 -9.202628 -7.028766 -7.014681 -7.013922 -1.132760 -1.118507 -0.994396 -0.975238 -0.963367 -0.869683 -0.836355 -0.807858 -0.782471 -0.746693 -0.722447 -0.683009 -0.668282 -0.640450 -0.593338 -0.574250 -0.541461 -0.535142 -0.514666 -0.506475 -0.494820 -0.490820 -0.485061 -0.478716 -0.457542 -0.454187 -0.435926 -0.434788 -0.433736 -0.423678 -0.411703 -0.381217 -0.374916 -0.370778 -0.351435 -0.304800 -0.299217 -0.294000 -0.288718 -0.287648 -0.276234 -0.275570 -0.266204 -0.264864 -0.259786 -0.247660 -0.230373 -0.163543 -0.149770 -0.117520 -0.076506 -0.053755 -0.042123 -0.021121 0.021447 0.048048 0.053880 0.062531 0.067734 0.078223 0.104252 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31.312461 31.341828 31.423772 31.498014 41.431778 41.439988 41.525406 41.555385 217.689106 137.016894 29.116867 29.116575 29.116771 29.116807 22.047038 22.046778 22.043966 22.046334 15.955479 15.954055 15.957104 15.953994 15.954491 15.952884 15.954110 15.953912 15.955713 21.398271 20.478776 20.497684 20.498288 2.479458 2.492401 2.067741 2.759696 2.814347 1.772055 1.905868 2.246901 2.024985 1.891984 2.202283 2.054188 1.904628 1.684653 1.656902 1.934231 1.938459 1.735389 1.705601 2.339393 1.648776 1.785708 2.163327 1.706562 2.076241 1.673665 2.182732 1.328095 1.361438 1.588544 1.643027 1.216291 1.670931 1.483774 1.404505 1.703184 2.127910 2.108857 1.671441 2.397630 2.355781 2.404795 2.387754 1.881822 2.454359 2.586815 1.659832 2.428956 2.332403 1.845367 1.770201 2.029557 2.582371 1.670450 2.986982 1.957470 2.787673 2.032080 2.766510 1.381303 1.844492 1.863765 1.967507 1.974032 2.166770 1.867194 2.289276 1.535858 1.285328 2.540186 2.162745 1.946635 2.393714 1.297801 1.370521 2.488093 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May 3 09:06:35 2017 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 Cl O O O O N N N N C C C C C C C C C H H H H H H H 0.015686 -0.177497 -0.246683 -0.196103 -0.196682 -0.434013 0.035895 0.023229 0.063249 0.307796 0.280245 0.459839 -0.514629 -0.290566 -0.396608 -0.233452 0.049441 -0.545241 0.342141 0.306247 0.300794 0.351240 0.209820 0.253441 0.232410 0.00000 -14.23729 -14.22107 -14.10830 -14.08660 -10.02210 -10.01044 -10.00498 -9.99536 -9.99127 -9.97025 -9.96485 -9.95539 -9.94656 -9.20263 -7.02877 -7.01468 -7.01392 -1.13276 -1.11851 -0.99440 -0.97524 -0.96337 -0.86968 -0.83635 -0.80786 -0.78247 -0.74669 -0.72245 -0.68301 -0.66828 -0.64045 -0.59334 -0.57425 -0.54146 -0.53514 -0.51467 -0.50647 -0.49482 -0.49082 -0.48506 -0.47872 -0.45754 -0.45419 -0.43593 -0.43479 -0.43374 -0.42368 -0.41170 -0.38122 -0.37492 -0.37078 -0.35143 -0.30480 -0.29922 -0.29400 -0.28872 -0.28765 -0.27623 -0.27557 -0.26620 -0.26486 -0.25979 -0.24766 -0.23037 -0.16354 -0.14977 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72376 -18.82559 -18.82528 -18.80917 -18.80887 -14.23729 -14.22107 -14.10830 -14.08660 -10.02210 -10.01044 -10.00498 -9.99536 -9.99127 -9.97025 -9.96485 -9.95539 -9.94656 -9.20263 -7.02877 -7.01468 -7.01392 -1.13276 -1.11851 -0.99440 -0.97524 -0.96337 -0.86968 -0.83635 -0.80786 -0.78247 -0.74669 -0.72245 -0.68301 -0.66828 -0.64045 -0.59334 -0.57425 -0.54146 -0.53514 -0.51467 -0.50647 -0.49482 -0.49082 -0.48506 -0.47872 -0.45754 -0.45419 -0.43593 -0.43479 -0.43374 -0.42368 -0.41170 -0.38122 -0.37492 -0.37078 -0.35143 -0.30480 -0.29922 -0.29400 -0.28872 -0.28765 -0.27623 -0.27557 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-0.05845 0.00326 -0.09708 -0.00210 -0.01041 0.10579 0.01133 0.00946 -0.00263 0.00939 0.05341 -0.04131 0.00174 -0.00078 -0.00135 0.00101 0.06042 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74384 1.22401 0.97476 1.01019 1.09150 0.93480 1.80339 1.78147 1.80240 0.22706 0.22899 0.22774 0.93380 0.65233 0.91448 0.95319 0.56193 0.97172 1.13277 0.85880 0.99353 0.93360 1.03696 1.20307 1.04423 0.26144 0.35259 0.36177 1.13272 0.85890 0.98218 0.94236 0.92168 1.29461 1.08251 0.20259 0.43429 0.41033 1.13277 0.85881 0.99197 0.92929 1.36841 0.87459 1.04113 0.44954 0.18564 0.37243 1.13277 0.85881 0.99222 0.92981 1.09555 1.14639 1.04228 0.30254 0.33035 0.37011 1.15917 0.83100 0.83191 0.76222 0.93595 1.00793 1.14729 0.10554 0.20292 0.43584 1.15965 0.83049 0.89138 0.65165 0.93812 0.99809 0.97462 0.04668 0.17041 0.31181 1.15965 0.83048 0.89365 0.64489 0.99452 0.95084 0.96666 0.16055 0.06732 0.31367 1.15989 0.83011 0.90368 0.76367 0.89899 1.11125 0.86007 -0.05304 0.21664 0.27298 1.17439 0.81398 0.77169 0.31378 0.84725 0.94387 0.78204 -0.05190 -0.08311 0.17722 1.17428 0.81398 0.75601 0.36849 0.93949 0.76844 0.89236 -0.14580 -0.07289 0.23976 1.17434 0.81400 0.76463 0.36379 0.80116 0.92938 0.85908 -0.10399 -0.28018 0.22950 1.17436 0.81397 0.75586 0.61467 0.94920 0.94728 0.72537 0.16292 0.16599 0.18522 1.17432 0.81409 0.75182 0.56449 0.95884 0.90000 0.77471 0.06819 0.05189 0.22972 1.17441 0.81399 0.75838 0.57929 0.91462 0.97132 0.71922 0.08828 0.14126 0.20549 1.17436 0.81424 0.77235 0.45808 0.87993 0.93504 0.79034 0.02232 0.15751 0.21930 1.17457 0.81400 0.76742 0.51275 0.95211 0.75536 0.81626 0.00802 -0.13735 0.24080 1.17442 0.81426 0.75748 0.59536 0.92938 0.94772 0.73400 0.11190 0.21730 0.25550 0.49586 0.16708 0.50525 0.18574 0.50442 0.19921 0.46190 0.18787 0.50850 0.26120 0.50618 0.23403 0.50742 0.26331 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 Cl O O O O N N N N C C C C C C C C C H H H H H H H -0.037613 -0.178758 -0.262171 -0.204569 -0.200831 -0.419764 0.027115 0.017764 0.035764 0.310778 0.265879 0.448291 -0.494837 -0.288075 -0.366250 -0.223470 0.096041 -0.537322 0.337059 0.309013 0.296370 0.350231 0.230296 0.259790 0.229271 0.00000 -2.93459654e+00 1.60043121e-01 3.07112844e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4590 0.4068 0.0078 7.4701 -115.8954 -125.5782 -110.3015 -4.7436 0.0228 0.0072 1.3629 -8.3198 6.9569 -4.7436 0.0228 0.0072 -188.4794 -4.7693 -0.1907 0.7558 93.4055 0.0223 51.7385 18.7016 -0.0113 -0.0288 -7013.0248 -2238.0190 -107.8729 -158.4343 0.8304 -226.5594 0.0033 0.2930 -0.0558 -1687.4872 -1265.7466 -347.0225 -0.0853 0.2056 -79.9837 0 -1325.7757331 7.414E-9 9.34E-5 1.0132989,-6.1855783,5.1722794,-3.5267343,0.0169361,0.0053742 C01 [X(C9H7Cl1N4O4)] -2.9345965 0.1600431 0.0030711 @ -0.000008834 0.000040549 0.000003950 -0.000007535 0.000008211 0.000167641 -0.000182390 0.000002951 0.000160728 -0.000000818 -0.000021517 0.000133823 0.000033512 0.000033100 0.000133526 -0.000098842 0.000016446 0.000011865 0.000164678 -0.000143211 -0.000464009 -0.000009971 0.000006788 -0.000381836 0.000093551 0.000012449 -0.000000567 -0.000049449 -0.000107413 0.000006225 0.000011002 0.000117001 0.000097508 -0.000033864 0.000065451 0.000078529 -0.000060141 -0.000074640 0.000051150 -0.000004734 0.000085387 -0.000007256 0.000019648 -0.000012259 0.000022502 0.000107756 0.000063400 -0.000016419 0.000012055 -0.000099200 0.000000803 0.000035358 0.000014458 0.000000244 0.000012507 0.000021024 -0.000000735 -0.000020620 -0.000005582 -0.000001304 -0.000017942 0.000006537 -0.000000616 0.000014392 -0.000013126 -0.000004351 -0.000017270 -0.000000174 0.000006336 0.000005315 -0.000004711 -0.000000710 0.000002636 -0.000011918 0.000002972 263.57369999999986 AuxInfo=1/0/N:18,15,14,13,16,17,12,10,11,1,9,6,8,7,4,5,2,3/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1,18.1/rA:25ClO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s10;s8;s11s12;s10;s12s14;s9;s1s16;s17;s13;s14;s15;s6;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000029238 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H7ClN4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.57369999999986 0 1 AuxInfo=1/0/N:18,15,14,13,16,17,12,10,11,1,9,6,8,7,4,5,2,3/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1,18.1/rA:25ClO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s10;s8;s11s12;s10;s12s14;s9;s1s16;s17;s13;s14;s15;s6;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6216.inp" -scrdir="/scratch/" chk=000029238-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029238 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 35 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 2 2 2 2 0 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 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| 0.000464 0.000107 0.006583 0.001779 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.017075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.8324959451 202 472 202 69 69 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 25 25 25 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 0 263.57369999999986 AuxInfo=1/0/N:18,15,14,13,16,17,12,10,11,1,9,6,8,7,4,5,2,3/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1,18.1/rA:25ClO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s10;s8;s11s12;s10;s12s14;s9;s1s16;s17;s13;s14;s15;s6;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.615711 0.000000 6.875132 2.276186 0.000000 8.659519 6.276733 7.176696 0.000000 9.667058 4.800061 6.316863 2.285467 0.000000 4.390646 4.235213 2.605924 6.388649 6.411543 0.000000 7.338170 1.284950 1.315300 6.066682 5.034300 2.952543 0.000000 8.569378 5.027625 6.108987 1.293241 1.291490 5.693681 4.927249 0.000000 3.015629 5.612661 3.896162 6.953437 7.361112 1.378281 4.330665 6.475814 0.000000 5.152397 3.699970 2.862960 5.036296 5.053912 1.383329 2.547038 4.310394 2.384716 0.000000 6.583155 2.376235 2.390329 4.791656 4.178883 2.468292 1.465461 3.771366 3.720236 1.442921 0.000000 7.296454 4.132478 4.808927 2.370402 2.376487 4.217100 3.737199 1.476623 5.034818 2.833792 2.421563 0.000000 7.529041 2.733641 3.644097 3.633307 2.767173 3.754467 2.449523 2.479031 4.870221 2.485703 1.412206 1.398908 0.000000 4.867282 4.838358 4.290443 4.166833 4.808442 2.444200 3.828080 3.778146 2.787011 1.432199 2.462449 2.432763 2.840932 0.000000 6.067891 5.016701 5.082067 2.774366 3.661645 3.718555 4.290838 2.503293 4.179919 2.459928 2.826482 1.422680 2.462131 1.392909 0.000000 2.799067 6.350495 4.329287 8.270281 8.606837 2.297974 5.077829 7.766272 1.317970 3.565211 4.766266 6.311716 6.026329 4.104526 5.497364 0.000000 1.821127 7.798389 5.784086 9.164647 9.759177 3.665078 6.521085 8.816496 2.426056 4.810010 6.111037 7.407709 7.295713 5.049147 6.412558 1.457614 0.000000 2.758751 8.731297 6.583311 10.515321 11.039602 4.784282 7.482589 10.133757 3.678509 6.029914 7.252468 8.707194 8.504522 6.381974 7.755643 2.486577 1.361682 0.000000 8.584367 2.377860 3.952958 3.984924 2.448285 4.640423 2.642701 2.702610 5.845388 3.474618 2.176012 2.173883 1.092931 3.933860 3.455512 6.937287 8.259328 9.423848 0.000000 3.896684 5.803950 4.945598 4.843767 5.787613 2.646367 4.703979 4.672708 2.406336 2.164362 3.441994 3.435445 3.932348 1.091700 2.172469 3.667521 4.349404 5.709620 5.025269 0.000000 6.249089 6.074495 6.161542 2.427060 3.980524 4.614126 5.382708 2.698164 4.841375 3.458983 3.919024 2.174392 3.438207 2.173174 1.093035 6.145873 6.879794 8.240849 4.340459 2.532747 0.000000 5.102580 3.775232 1.775743 7.056903 6.769881 1.042920 2.523270 6.221426 2.153122 2.060851 2.607387 4.765022 4.012851 3.359179 4.518848 2.592669 4.049580 4.960169 4.719595 3.678499 5.491164 0.000000 3.801713 6.104648 3.910386 8.889696 8.966713 2.563762 4.890465 8.251639 2.133800 3.944615 4.907270 6.775916 6.268946 4.781703 6.150988 1.106094 2.171630 2.686140 7.067315 4.536213 6.913998 2.390772 0.000000 2.913877 9.792632 7.664551 11.233501 11.905584 5.770508 8.534853 10.942942 4.575454 6.957097 8.233545 9.548005 9.442310 7.166458 8.508485 3.484228 2.151284 1.092271 10.393524 6.390897 8.893286 6.017561 3.776101 0.000000 3.781602 8.545885 6.312155 10.994984 11.308261 4.914547 7.349596 10.496628 4.043918 6.254378 7.337036 9.037112 8.666912 6.828315 8.220639 2.733530 2.133623 1.095991 9.508260 6.295578 8.816790 4.856546 2.465837 1.873706 0.000000 C9H7ClN4O4 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 0 263.57369999999986 AuxInfo=1/0/N:18,15,14,13,16,17,12,10,11,1,9,6,8,7,4,5,2,3/E:(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,15.1,16.1,17.1,18.1/rA:25ClO1O1O1O1NNNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s2s3;s4s5;s6;s6;s7s10;s8;s11s12;s10;s12s14;s9;s1s16;s17;s13;s14;s15;s6;s16;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6062004 0.1698478 0.1326745 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= 8001 NPrTT= 41439 LenC2= 6675 LenP2D= 21773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.32D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 193 193 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1325.22682783691 -1325.30355207666 -0.076724239749 -1323.08640498618 2.217147090474 -1325.35656904499 -2.270164058809 -1325.64845840411 -0.291889359113 -1325.52385526326 0.124603140847 -1325.56394266157 -0.040087398312 -1325.76088597349 -0.196943311923 -1325.76372284838 -0.002836874882 -1325.77186070886 -0.008137860489 -1325.77527431598 -0.003413607119 -1325.77556410642 -0.000289790441 -1325.77559857226 -0.000034465832 -1325.77560873252 -0.000010160265 -1325.77561223221 -0.000003499683 -1325.77561495384 -0.000002721636 -1325.77569983124 -0.000084877398 -1325.77569969151 0.000000139730 -1325.77569912000 0.000000571513 -1325.77569987533 -0.000000755333 -1325.77570022227 -0.000000346940 -1325.77570022976 -0.000000007488 -1325.77570023440 -0.000000004638 -1325.77570023489 -0.000000000493 -1325.77570023495 -0.000000000061 -1325.77570023498 -0.000000000029 -1325.77570023 26 1.320835563906e+03 -5.746661891277e+03 1.785218131191e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523536. IVT= 144168 IEndB= 144168 NGot= 4160749568 MDV= 3950408645 LenX= 3950408645 LenY= 3950367400 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= 20503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214387119. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.18D-14 1.28D-09 XBig12= 2.27D+03 3.44D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.18D-14 1.28D-09 XBig12= 1.22D+03 9.50D+00. 75 vectors produced by pass 2 Test12= 1.18D-14 1.28D-09 XBig12= 3.78D+00 2.69D-01. 75 vectors produced by pass 3 Test12= 1.18D-14 1.28D-09 XBig12= 3.50D-03 7.70D-03. 73 vectors produced by pass 4 Test12= 1.18D-14 1.28D-09 XBig12= 1.07D-06 1.15D-04. 24 vectors produced by pass 5 Test12= 1.18D-14 1.28D-09 XBig12= 1.28D-10 1.26D-06. 2 vectors produced by pass 6 Test12= 1.18D-14 1.28D-09 XBig12= 2.01D-14 1.99D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 399 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.540 -22.331 198.934 -0.031 0.008 55.026 936.487 -47.932 512.106 -0.117 0.009 79.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1028.700S Wed May 3 09:09:03 2017 -100.72372 -18.82561 -18.82529 -18.80917 -18.80886 -14.23730 -14.22106 -14.10831 -14.08662 -10.02210 -10.01045 -10.00498 -9.99536 -9.99128 -9.97025 -9.96485 -9.95538 -9.94656 -9.20259 -7.02873 -7.01465 -7.01389 -1.13276 -1.11850 -0.99440 -0.97524 -0.96336 -0.86968 -0.83635 -0.80785 -0.78247 -0.74669 -0.72244 -0.68301 -0.66828 -0.64045 -0.59334 -0.57425 -0.54146 -0.53515 -0.51467 -0.50647 -0.49482 -0.49082 -0.48506 -0.47871 -0.45754 -0.45419 -0.43592 -0.43479 -0.43374 -0.42368 -0.41170 -0.38121 -0.37491 -0.37077 -0.35143 -0.30480 -0.29922 -0.29400 -0.28872 -0.28761 -0.27624 -0.27557 -0.26620 -0.26486 -0.25980 -0.24766 -0.23037 -0.16354 -0.14977 -0.11752 -0.07650 -0.05375 -0.04212 -0.02112 0.02144 0.04804 0.05388 0.06253 0.06773 0.07822 0.10426 0.11697 0.12427 0.12568 0.13584 0.14257 0.15216 0.15896 0.17223 0.18012 0.18903 0.20896 0.21813 0.22305 0.23848 0.24408 0.25448 0.26693 0.27034 0.28469 0.28808 0.29098 0.30278 0.30801 0.31036 0.32885 0.33582 0.33940 0.34479 0.35401 0.35462 0.35983 0.36617 0.36692 0.38131 0.39829 0.41527 0.43131 0.44203 0.45404 0.45612 0.46527 0.48419 0.48848 0.51508 0.53017 0.53475 0.53795 0.54237 0.54499 0.56508 0.57272 0.57604 0.58615 0.60957 0.62781 0.64994 0.65371 0.65928 0.67055 0.67378 0.67805 0.68566 0.71273 0.73114 0.75026 0.77378 0.79794 0.81307 0.83785 0.84035 0.85428 0.87445 0.88595 0.91246 0.93557 0.94289 0.96432 1.02054 1.03766 1.05765 1.06768 1.08912 1.12713 1.15503 1.16663 1.20906 1.22332 1.28483 1.32743 1.36192 1.40821 1.42852 1.49889 1.54368 1.57874 1.71488 1.76112 5.85702 5.88742 5.89776 8.78997 22.20061 22.26984 22.51365 22.53262 22.53645 22.60163 22.63264 22.66048 22.71888 31.31246 31.34183 31.42377 31.49801 41.43177 41.43999 41.52540 41.55539 217.68914 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 Cl O O O O N N N N C C C C C C C C C H H H H H H H -0.037501 -0.178741 -0.262145 -0.204568 -0.200834 -0.419830 0.027057 0.017780 0.035788 0.310964 0.265893 0.448345 -0.494870 -0.288202 -0.366409 -0.223463 0.095892 -0.537283 0.337078 0.309039 0.296413 0.350254 0.230299 0.259784 0.229261 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O O N N N N C C C C C C C C C -0.037501 -0.178741 -0.262145 -0.204568 -0.200834 -0.069576 0.027057 0.017780 0.035788 0.310964 0.265893 0.448345 -0.157792 0.020837 -0.069996 0.006836 0.095892 -0.048237 0.00000 -2.91100931e+00 4.04145003e-01 3.07189618e-03 3.90539935e+02 -2.23312390e+01 1.98933997e+02 -3.14899156e-02 7.65722340e-03 5.50261564e+01 -2.4130 -1.0816 -0.0021 -0.0010 0.0022 4.0870 36.8473 43.0436 46.2471 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 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 36.7877 43.0366 46.2044 58.9970 75.0265 116.3810 136.5484 160.8014 163.1151 205.6296 235.8670 281.4097 301.1021 334.6852 352.3624 357.9642 380.9835 439.2527 442.2148 500.9123 516.6772 537.4635 562.8221 603.4878 628.4211 652.3551 653.7041 671.6374 679.2113 708.0332 726.6614 756.0364 822.7991 841.7827 870.3524 887.5237 910.5747 930.1182 962.3871 963.8894 1015.0506 1046.1397 1078.2122 1101.7818 1140.0013 1168.1708 1211.9028 1228.8903 1232.4905 1298.2823 1306.8957 1344.8481 1363.9028 1387.1770 1422.0666 1444.8862 1477.4196 1514.6761 1556.9287 1584.8272 1612.9826 1622.7367 3016.6529 3115.2342 3180.2904 3189.5906 3198.0169 3201.5144 3235.2534 8.0877 6.5713 9.9780 13.8336 10.8494 6.2724 15.3612 12.2134 5.5710 3.8391 5.9511 5.2470 9.2594 5.5108 6.7478 6.5175 7.5956 6.1519 4.0937 9.6912 3.9235 4.8830 6.4159 5.6446 6.9520 4.7055 1.1346 5.8384 9.5456 7.4733 5.1744 12.8228 5.1952 1.1514 1.4049 7.0296 1.3699 1.4930 1.6786 1.4091 1.3193 2.5798 3.5870 3.9929 1.3680 8.4702 6.5149 3.2529 1.8039 1.7353 1.6277 4.7294 5.6647 2.8135 1.6652 5.3055 3.1143 3.1819 6.3804 5.1986 5.1842 6.8342 1.0883 1.0630 1.0893 1.0920 1.0969 1.0799 1.1142 0.0064 0.0072 0.0126 0.0284 0.0360 0.0501 0.1688 0.1861 0.0873 0.0956 0.1951 0.2448 0.4946 0.3637 0.4936 0.4921 0.6496 0.6993 0.4717 1.4327 0.6171 0.8311 1.1974 1.2112 1.6176 1.1798 0.2857 1.5517 2.5945 2.2074 1.6098 4.3183 2.0722 0.4807 0.6270 3.2624 0.6692 0.7610 0.9160 0.7714 0.8009 1.6635 2.4569 2.8558 1.0475 6.8102 5.6376 2.8943 1.6145 1.7233 1.6380 5.0397 6.2086 3.1898 1.9840 6.5259 4.0052 4.3011 9.1124 7.6930 7.9468 10.6031 5.8349 6.0779 6.4912 6.5453 6.6098 6.5212 6.8713 3.8914 0.1845 0.4586 0.2052 1.2647 1.1836 1.2474 3.0555 3.5245 4.0800 3.3008 9.8602 2.9007 5.6524 10.4856 0.3544 3.4743 5.1118 1.7559 8.7360 14.4443 2.5793 1.3018 27.5851 4.6206 15.4310 1.1151 10.9776 5.5707 7.5211 1.7855 13.9605 7.4877 89.9159 24.2462 4.8342 12.3464 112.0890 5.1136 26.1575 0.1135 13.3964 188.6529 49.7090 77.8605 347.8991 474.5226 103.7594 94.3450 83.9110 49.4568 208.1767 69.9891 12.7242 32.1388 0.2245 87.7232 152.0472 26.5106 109.6310 76.3143 366.4541 13.6502 5.9635 3.4294 19.2524 0.2282 83.0201 2.1141 17 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 -0.34 0.00 0.00 0.09 0.00 0.00 -0.15 0.00 0.00 -0.14 0.00 0.00 -0.12 0.00 0.00 -0.34 0.00 0.00 -0.27 0.00 0.00 -0.59 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.11 0.00 0.00 0.01 0.00 0.00 0.32 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 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