Gaussian 09 GINC-KIMIK2131 CBGUSER 000038683 EM64L-G09RevD.01 5-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 213.57949999999988 0 1 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,8,7,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:25ClO1NNN2CC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s4s5;s2s4s6;s3;s4;s9;s9;s11;s12;s1s13s14;s6;s6;s10;s10;s10;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19357.inp" -scrdir="/scratch/" chk=000038683.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 000038683 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 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 (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 3 3 4 4 4 5 5 6 6 6 9 9 10 10 10 11 11 12 12 13 13 14 14 15 8 6 7 9 7 8 10 7 25 8 16 17 11 12 18 19 20 13 21 14 22 15 23 15 24 1.7209 1.2229 1.4635 1.3877 1.4085 1.3784 1.3831 1.455 1.2917 1.0223 1.514 1.0946 1.0946 1.4136 1.4136 1.0939 1.0927 1.0939 1.3949 1.0827 1.395 1.0868 1.3949 1.0871 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 7 7 7 8 7 3 3 3 8 8 16 3 3 4 2 2 4 3 3 11 4 4 4 18 18 19 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 9 9 8 10 10 25 8 16 17 16 17 17 4 5 5 4 6 6 11 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 110.3306 120.0477 129.6216 111.087 126.1707 122.7423 111.063 102.3763 112.1049 112.089 108.8256 108.9121 112.0111 108.6635 129.6722 121.6643 128.4491 124.0096 107.5412 121.2987 121.2697 117.4316 108.7887 111.025 108.7783 109.7579 108.6984 109.7473 121.2807 122.5438 116.1756 121.2877 121.4748 117.2375 120.0062 119.2484 120.7454 119.9955 119.2303 120.7742 120.0009 120.0007 119.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 7 9 9 9 6 6 9 9 6 6 7 7 8 8 10 10 7 7 10 10 7 7 7 8 8 8 25 25 3 3 16 16 17 17 3 3 12 12 3 3 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 16 17 8 16 17 4 5 4 5 11 12 11 12 3 5 3 5 2 6 2 6 18 19 20 18 19 20 3 4 2 4 2 4 2 4 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 13 -0.3836 -116.8516 116.1784 179.5236 63.0556 -63.9144 0.3221 -179.5709 -179.5736 0.5334 -179.884 0.1552 0.003 -179.9578 -0.1071 179.7961 179.8956 -0.2012 179.9494 -0.1403 -0.0532 179.8571 -58.965 -179.8493 59.2864 121.038 0.1537 -120.7106 179.9346 0.0537 -179.7729 0.3118 -60.9673 119.1174 61.4016 -118.5136 -179.9486 0.0661 0.0137 -179.9717 179.9582 -0.0104 -0.0041 -179.9727 -0.0213 179.9961 179.9649 -0.0176 0.0021 -179.9873 179.972 -0.0174 179.9829 0.019 -0.0348 -179.9988 -179.9734 -0.0095 0.0158 179.9797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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= 6555 NPrTT= 33240 LenC2= 5862 LenP2D= 19812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.39D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00891 0.00964 0.01111 0.01369 0.01498 0.01580 0.01818 0.01848 0.01943 0.02020 0.02043 0.02105 0.02147 0.02156 0.02156 0.02156 0.02156 0.03125 0.05166 0.06855 0.07346 0.07816 0.08693 0.09659 0.14265 0.15692 0.16000 0.16000 0.16000 0.16022 0.16200 0.16408 0.18570 0.21997 0.22928 0.23527 0.24407 0.24874 0.25000 0.25000 0.25228 0.27552 0.28413 0.31393 0.34246 0.34287 0.34360 0.34368 0.34526 0.35005 0.35146 0.35159 0.35212 0.35676 0.37816 0.40431 0.41094 0.42361 0.43364 0.44419 0.45052 0.45446 0.46264 0.46765 0.47704 0.48885 0.58960 0.72315 0.91566 RFO step: Lambda=-3.71990729D-06. 1 2 0.00112211 0.00000084 0.00000071 0.00000031 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 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.44874 2.37311 2.78756 2.66411 2.68717 2.71940 2.64208 2.76222 2.46770 1.95484 2.89160 2.09073 2.09091 2.69075 2.69126 2.08814 2.08260 2.08815 2.66262 2.06354 2.66429 2.06675 2.65981 2.06764 2.65784 2.06709 1.93940 2.11838 2.22541 1.96912 2.15445 2.15962 1.99354 1.81803 1.95981 1.95957 1.91781 1.91714 1.89062 1.85022 2.19601 2.23695 2.20787 2.22730 1.84801 2.13074 2.07568 2.07677 1.93915 1.87045 1.93928 1.90212 1.90979 1.90204 2.09736 2.07143 2.11440 2.10653 2.11543 2.06123 2.09093 2.09086 2.10140 2.08132 2.09765 2.10421 2.08726 2.08246 2.11346 -0.00048 -2.07483 2.07294 3.14002 1.06568 -1.06974 0.00045 -3.14093 -3.13997 0.00184 -3.14006 0.00152 0.00026 -3.14135 -0.00023 3.14114 3.14117 -0.00065 3.14092 -0.00007 -0.00047 -3.14146 -1.06318 -3.13942 1.06755 2.07819 0.00195 -2.07427 -3.14144 0.00042 -3.14066 0.00032 -1.03788 2.10311 1.04037 -2.10183 3.14119 -0.00075 -0.00038 3.14086 -3.14120 0.00055 0.00037 -3.14106 0.00014 -3.14152 -3.14110 0.00042 -0.00011 3.14156 3.14133 -0.00019 -3.14159 0.00013 0.00007 -3.14139 3.14158 -0.00015 -0.00009 3.14137 0.00036 -0.00053 -0.00025 -0.00010 0.00027 -0.00024 -0.00028 0.00003 -0.00035 -0.00037 -0.00007 0.00000 -0.00003 0.00005 -0.00001 -0.00003 -0.00012 -0.00003 0.00021 -0.00006 0.00023 -0.00005 -0.00008 -0.00011 -0.00026 -0.00009 -0.00028 -0.00005 0.00033 -0.00012 0.00009 0.00003 0.00004 0.00015 -0.00002 -0.00002 -0.00006 -0.00004 0.00000 0.00027 0.00019 -0.00046 0.00023 -0.00022 -0.00001 0.00004 0.00008 -0.00013 0.00002 0.00010 0.00003 -0.00006 -0.00004 -0.00005 0.00006 0.00006 -0.00012 0.00012 -0.00010 -0.00002 -0.00014 0.00010 0.00004 -0.00015 0.00011 0.00004 -0.00010 -0.00013 0.00023 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00053 -0.00021 -0.00050 -0.00028 -0.00035 -0.00024 -0.00026 -0.00031 -0.00005 -0.00016 -0.00070 -0.00007 -0.00007 -0.00004 -0.00037 -0.00016 -0.00017 -0.00016 -0.00007 -0.00001 0.00002 0.00002 -0.00035 -0.00019 -0.00026 -0.00022 0.00020 -0.00017 -0.00002 0.00007 -0.00012 0.00004 0.00083 0.00000 0.00014 0.00018 0.00000 0.00001 -0.00032 -0.00028 0.00042 -0.00014 0.00037 -0.00038 0.00001 -0.00001 -0.00031 0.00033 -0.00030 0.00040 -0.00031 -0.00007 0.00035 -0.00006 -0.00007 0.00009 -0.00002 -0.00016 -0.00016 0.00032 -0.00044 0.00030 0.00014 -0.00033 0.00022 0.00011 -0.00035 -0.00032 0.00068 0.00027 0.00020 0.00037 0.00029 0.00022 0.00039 -0.00019 -0.00021 -0.00021 -0.00023 -0.00002 -0.00006 0.00000 -0.00004 0.00002 0.00005 0.00004 0.00006 -0.00001 0.00014 -0.00003 0.00012 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00009 -0.00024 0.00008 -0.00008 -0.00030 -0.00046 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00148 -0.00044 -0.00054 -0.00016 0.00082 -0.00023 -0.00051 0.00022 -0.00056 -0.00086 0.00006 0.00007 -0.00002 0.00012 0.00022 0.00000 -0.00028 0.00000 0.00057 -0.00012 0.00059 -0.00020 -0.00003 -0.00025 -0.00051 -0.00018 -0.00129 0.00041 0.00087 -0.00060 0.00037 0.00023 0.00012 0.00085 -0.00006 0.00015 -0.00049 0.00003 -0.00045 0.00120 0.00027 -0.00147 0.00087 -0.00069 -0.00017 -0.00033 0.00088 -0.00055 0.00036 0.00038 0.00041 -0.00041 -0.00038 -0.00038 0.00037 0.00022 -0.00059 0.00060 -0.00046 -0.00014 -0.00055 0.00046 0.00009 -0.00072 0.00062 0.00010 -0.00036 -0.00050 0.00086 -0.00028 -0.00017 0.00035 0.00033 0.00044 0.00096 -0.00012 -0.00003 -0.00077 -0.00068 -0.00067 -0.00061 0.00004 0.00011 0.00053 0.00044 0.00060 0.00050 0.00138 -0.00070 0.00132 -0.00076 -0.00035 -0.00029 -0.00030 -0.00028 -0.00022 -0.00023 -0.00031 -0.00020 -0.00154 0.00058 -0.00138 0.00074 -0.00221 -0.00010 0.00029 0.00050 0.00022 0.00043 -0.00028 -0.00029 -0.00022 -0.00022 -0.00010 -0.00001 -0.00032 -0.00023 0.00009 0.00005 0.00010 0.00006 0.00007 -0.00003 -0.00003 -0.00012 -0.00006 0.00003 -0.00002 0.00008 0.00201 -0.00065 -0.00103 -0.00045 0.00048 -0.00047 -0.00077 -0.00008 -0.00062 -0.00102 -0.00063 0.00001 -0.00009 0.00009 -0.00015 -0.00016 -0.00045 -0.00016 0.00050 -0.00013 0.00061 -0.00018 -0.00038 -0.00044 -0.00077 -0.00040 -0.00109 0.00024 0.00085 -0.00052 0.00025 0.00027 0.00095 0.00085 0.00008 0.00033 -0.00050 0.00004 -0.00076 0.00092 0.00069 -0.00161 0.00123 -0.00107 -0.00016 -0.00035 0.00057 -0.00022 0.00006 0.00078 0.00010 -0.00047 -0.00003 -0.00044 0.00029 0.00031 -0.00061 0.00044 -0.00062 0.00018 -0.00099 0.00077 0.00023 -0.00105 0.00084 0.00021 -0.00071 -0.00082 0.00153 -0.00001 0.00003 0.00073 0.00062 0.00066 0.00135 -0.00031 -0.00024 -0.00099 -0.00092 -0.00070 -0.00067 0.00004 0.00007 0.00056 0.00048 0.00064 0.00057 0.00137 -0.00056 0.00129 -0.00064 -0.00041 -0.00035 -0.00034 -0.00032 -0.00025 -0.00025 -0.00032 -0.00024 -0.00162 0.00033 -0.00130 0.00066 -0.00251 -0.00056 0.00026 0.00046 0.00023 0.00043 -0.00025 -0.00028 -0.00022 -0.00025 -0.00011 -0.00002 -0.00031 -0.00023 0.00009 0.00005 0.00011 0.00007 0.00007 -0.00003 -0.00001 -0.00012 -0.00006 0.00004 -0.00002 0.00008 3.45074 2.37245 2.78652 2.66366 2.68764 2.71893 2.64131 2.76214 2.46708 1.95382 2.89096 2.09074 2.09082 2.69084 2.69111 2.08798 2.08215 2.08799 2.66311 2.06340 2.66490 2.06656 2.65943 2.06719 2.65708 2.06669 1.93831 2.11862 2.22626 1.96860 2.15470 2.15989 1.99449 1.81888 1.95989 1.95989 1.91731 1.91718 1.88986 1.85115 2.19669 2.23534 2.20910 2.22623 1.84785 2.13039 2.07625 2.07655 1.93921 1.87123 1.93937 1.90165 1.90976 1.90160 2.09765 2.07174 2.11379 2.10697 2.11480 2.06141 2.08993 2.09163 2.10163 2.08027 2.09849 2.10442 2.08655 2.08164 2.11499 -0.00049 -2.07480 2.07367 3.14064 1.06633 -1.06839 0.00013 -3.14117 -3.14096 0.00092 -3.14075 0.00085 0.00030 -3.14129 0.00033 -3.14156 -3.14138 -0.00009 -3.14089 -0.00063 0.00082 3.14108 -1.06359 -3.13977 1.06720 2.07788 0.00169 -2.07452 3.14142 0.00018 3.14090 0.00066 -1.03918 2.10377 1.03786 -2.10239 3.14145 -0.00028 -0.00015 3.14130 -3.14146 0.00027 0.00015 -3.14131 0.00003 -3.14154 -3.14142 0.00020 -0.00002 -3.14158 3.14144 -0.00011 -3.14152 0.00010 0.00005 -3.14151 3.14151 -0.00010 -0.00012 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000531 0.000127 0.003695 0.001122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.686779e-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 R26 1 2 3 3 3 4 4 4 5 5 6 6 6 9 9 10 10 10 11 11 12 12 13 13 14 14 15 8 6 7 9 7 8 10 7 25 8 16 17 11 12 18 19 20 13 21 14 22 15 23 15 24 1.825 1.2558 1.4751 1.4098 1.422 1.439 1.3981 1.4617 1.3058 1.0345 1.5302 1.1064 1.1065 1.4239 1.4242 1.105 1.1021 1.105 1.409 1.092 1.4099 1.0937 1.4075 1.0941 1.4065 1.0939 -DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 6 6 7 7 7 8 7 3 3 3 8 8 16 3 3 4 2 2 4 3 3 11 4 4 4 18 18 19 9 9 13 9 9 14 11 11 15 12 12 15 1 1 13 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 9 9 8 10 10 25 8 16 17 16 17 17 4 5 5 4 6 6 11 12 12 18 19 20 19 20 20 13 21 21 14 22 22 15 23 23 15 24 24 13 14 14 111.1193 121.3742 127.5065 112.8223 123.4407 123.737 114.2216 104.1654 112.289 112.2749 109.8822 109.8442 108.3247 106.0101 125.822 128.1679 126.5019 127.6152 105.883 122.0823 118.9275 118.9903 111.1052 107.1691 111.1123 108.9836 109.4229 108.9788 120.1698 118.684 121.1461 120.6954 121.205 118.0997 119.8012 119.7975 120.4013 119.251 120.1866 120.5625 119.5912 119.3164 121.0923 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 7 9 9 9 6 6 9 9 6 6 7 7 8 8 10 10 7 7 10 10 7 7 7 8 8 8 25 25 3 3 16 16 17 17 3 3 12 12 3 3 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 16 17 8 16 17 4 5 4 5 11 12 11 12 3 5 3 5 2 6 2 6 18 19 20 18 19 20 3 4 2 4 2 4 2 4 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 1 14 1 14 1 13 1 -0.0276 -118.8788 118.7707 179.91 61.0588 -61.2916 0.0256 -179.9618 -179.9073 0.1053 -179.912 0.087 0.0147 -179.9864 -0.013 -180.026 -180.0245 -0.0375 -180.0384 -0.0041 -0.0269 180.0075 -60.9156 -179.8757 61.166 119.0717 0.1116 -118.8467 180.0086 0.024 180.0534 0.0186 -59.4661 120.4991 59.6088 -120.4261 179.977 -0.0428 -0.022 179.9582 -179.9777 0.0314 0.0213 -179.9696 0.0078 -179.996 -179.9719 0.0242 -0.0063 -180.0018 179.985 -0.0106 -180.0 0.0077 0.0039 -179.9885 179.9992 -0.0084 -0.0053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 213.57949999999988 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,8,7,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:25ClO1NNN2CC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s4s5;s2s4s6;s3;s4;s9;s9;s11;s12;s1s13s14;s6;s6;s10;s10;s10;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.224172 0.000000 5.955812 3.503944 0.000000 8.148470 2.347770 2.247255 0.000000 7.003099 4.630016 2.425440 2.331910 0.000000 6.807285 2.420516 1.463461 2.338246 3.605943 0.000000 6.923971 3.464367 1.387719 1.378443 1.291664 2.340659 0.000000 8.170977 1.222916 2.320275 1.383105 3.497849 1.513995 2.277053 0.000000 4.547342 4.805384 1.408470 3.626688 3.111848 2.487915 2.530307 3.673573 0.000000 9.449446 2.942571 3.658700 1.455039 2.916217 3.743414 2.526802 2.491396 4.993120 0.000000 4.000085 5.961885 2.459787 4.361045 3.008265 3.793795 3.030969 4.765153 1.413563 5.539327 0.000000 4.000074 5.289046 2.459427 4.668734 4.510534 2.875582 3.788016 4.336101 1.413551 6.105499 2.416058 0.000000 2.703345 7.225656 3.738042 5.744687 4.332849 4.935428 4.424808 6.057793 2.447721 6.933739 1.394857 2.789725 0.000000 2.703313 6.681450 3.737953 5.981750 5.483620 4.270338 4.974184 5.726560 2.447883 7.394019 2.789918 1.394957 2.416059 0.000000 1.720919 7.533917 4.234893 6.432992 5.411481 5.126459 5.230417 6.460731 2.826423 7.750556 2.416112 2.416037 1.394942 1.394907 0.000000 6.816629 2.755076 2.132032 3.059312 4.290160 1.094626 3.077644 2.135402 2.837961 4.391731 4.169969 2.905256 5.178929 4.227768 5.202342 0.000000 6.825756 2.758915 2.131789 3.056014 4.282474 1.094561 3.072927 2.136462 2.843530 4.387809 4.174822 2.914510 5.185584 4.237581 5.211080 1.815037 0.000000 9.606566 3.688743 4.045611 2.083016 2.915015 4.314666 2.826936 3.193482 5.283317 1.093873 5.667027 6.466354 7.036444 7.694902 7.941031 4.799900 5.119977 0.000000 10.258380 2.556652 4.337576 2.109941 3.975517 4.064067 3.409859 2.599089 5.731183 1.092660 6.438257 6.703136 7.829808 8.049146 8.542572 4.621389 4.619969 1.788450 0.000000 9.615255 3.685909 4.047352 2.082891 2.916471 4.312131 2.828738 3.191519 5.288348 1.093881 5.675592 6.469989 7.045822 7.700271 7.948931 5.121480 4.790778 1.777735 1.788340 0.000000 4.812728 6.088392 2.743132 4.159345 2.316031 4.198770 2.781858 4.865517 2.194731 5.124855 1.082656 3.421202 2.109525 3.870834 3.369837 4.684335 4.687179 5.142409 6.118804 5.152765 0.000000 4.828038 4.817906 2.726176 4.704350 5.060014 2.544627 4.113005 4.057103 2.187090 6.157961 3.418677 1.086767 3.875585 2.124770 3.381471 2.389183 2.399015 6.610502 6.591866 6.611455 4.353991 0.000000 2.865644 8.108226 4.604897 6.438175 4.717704 5.896791 5.071910 6.911739 3.424380 7.505095 2.146907 3.876766 1.087108 3.406201 2.162905 6.175816 6.181867 7.519534 8.468474 7.530512 2.403711 4.962693 0.000000 2.866105 7.226740 4.604425 6.812302 6.513041 4.882407 5.910868 6.387358 3.424336 8.251846 3.876909 2.146764 3.406354 1.087062 2.163139 4.707933 4.718414 8.593831 8.827524 8.598246 4.957885 2.423249 4.313211 0.000000 8.004991 4.728247 3.250493 2.392727 1.022251 4.216118 1.913761 3.742416 4.100575 2.411927 4.019580 5.481965 5.320332 6.496327 6.428757 4.912970 4.904543 2.261567 3.503766 2.261943 3.255106 5.956982 5.629566 7.516341 0.000000 1.7060114 0.2327234 0.2053298 -10.02788 -10.02389 -9.96617 -9.96358 -9.95866 -9.95407 -9.91775 -9.91683 -9.91188 -9.90354 -9.18433 -7.00956 -6.99620 -6.99569 -1.01089 -0.96560 -0.88544 -0.83307 -0.82720 -0.77562 -0.72218 -0.69788 -0.68265 -0.66228 -0.59616 -0.58288 -0.55903 -0.52834 -0.50630 -0.48615 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.70306 -18.76624 -14.07062 -14.06325 -13.98066 -10.02788 -10.02389 -9.96617 -9.96358 -9.95866 -9.95407 -9.91775 -9.91683 -9.91188 -9.90354 -9.18433 -7.00956 -6.99620 -6.99569 -1.01089 -0.96560 -0.88544 -0.83307 -0.82720 -0.77562 -0.72218 -0.69788 -0.68265 -0.66228 -0.59616 -0.58288 -0.55903 -0.52834 -0.50630 -0.48615 -0.48139 -0.45285 -0.43967 -0.43306 -0.42651 -0.41202 -0.40385 -0.38725 -0.38532 -0.37931 -0.37743 -0.36252 -0.35283 -0.34542 -0.32191 -0.30723 -0.26855 -0.25712 -0.24621 -0.23925 -0.23275 -0.21944 -0.19161 -0.05975 -0.04457 -0.03717 0.01978 0.02836 0.05050 0.05942 0.06964 0.08657 0.09057 0.10330 0.11595 0.13162 0.13335 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7.650084 2.517555 5.009801 0.000000 2.929135 7.332375 4.625834 6.855272 6.467344 4.909999 5.946386 6.434703 3.453822 8.296544 3.928013 2.176051 3.441521 1.093858 2.176981 4.706124 4.708446 8.678215 8.833399 8.679959 5.019876 2.475097 4.343917 0.000000 7.996557 4.990778 3.298984 2.626271 1.034454 4.334620 1.970722 3.971986 4.062631 2.671941 3.904717 5.461766 5.206227 6.458226 6.338000 5.051587 5.050465 2.541387 3.773965 2.544775 3.042883 5.957515 5.510889 7.498780 0.000000 1.6613075 0.2265282 0.1998606 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= 170 170 170 170 170 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 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= 6555 NPrTT= 33240 LenC2= 5838 LenP2D= 19661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.04D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 170 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1085.37298986216 -1085.20781273161 0.165177130552 -1085.61875636835 -0.410943636744 -1085.67437602876 -0.055619660415 -1085.69452438309 -0.020148354321 -1085.70224768077 -0.007723297684 -1085.70289752602 -0.000649845247 -1085.70291918194 -0.000021655922 -1085.70292976995 -0.000010588010 -1085.70305269318 -0.000122923232 -1085.70305260556 0.000000087619 -1085.70305290489 -0.000000299334 -1085.70305309228 -0.000000187383 -1085.70305313543 -0.000000043148 -1085.70305313674 -0.000000001319 -1085.70305313693 -0.000000000189 -1085.70305313693 0.000000000006 -1085.70305314 17 1.082410841110e+03 -4.611642134330e+03 1.413176679435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06125299e+00 -1.46263815e-01 -3.89920175e-04 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 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.047758742 -0.000541260 0.000062205 0.043762462 0.026329868 0.000260172 -0.009917941 0.011646485 0.000035368 0.033755530 0.035734471 0.000275718 -0.027737031 -0.017583750 -0.000015076 0.001046107 -0.011758379 0.000405467 -0.010784778 -0.025377618 -0.000206801 -0.021055708 -0.001972760 -0.000384797 -0.002759148 -0.012184000 -0.000134984 -0.010032802 -0.007614079 -0.000081560 0.000469065 -0.010142752 0.000085914 0.010427304 0.006344180 -0.000066494 -0.000346151 -0.002814732 0.000068625 -0.001962667 0.005700475 0.000009080 0.027593966 0.001541929 -0.000081633 -0.003291437 0.006953140 0.002650596 -0.003197642 0.006990686 -0.002830364 0.004515810 -0.004820113 0.006446463 -0.000139977 0.006537821 0.000017266 0.004603876 -0.004815501 -0.006422635 0.011135586 -0.001868595 -0.000090241 0.003870128 0.004041374 -0.000028238 -0.003053269 -0.003859518 0.000017860 -0.003463557 0.003676224 -0.000002389 0.004321017 -0.010143596 0.000010478 0.047758742 0.012658576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.72111229014 -1085.72113971149 -0.000027421345 -1085.72113121476 0.000008496729 -1085.72114242827 -0.000011213516 -1085.72114303071 -0.000000602441 -1085.72114306779 -0.000000037071 -1085.72114307129 -0.000000003505 -1085.72114307226 -0.000000000970 -1085.72114307235 -0.000000000088 -1085.72114307232 0.000000000026 -1085.72114307232 -0.000000000001 -1085.72114307 11 1.081469751648e+03 -4.581257353876e+03 1.398631345707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890070. IVT= 116144 IEndB= 116144 NGot= 4160749568 MDV= 4033727079 LenX= 4033727079 LenY= 4033694954 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= 15931 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 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 -100.699133 -18.769997 -14.074650 -14.066944 -13.993816 -10.034948 -10.033011 -9.974084 -9.967741 -9.963143 -9.957651 -9.923925 -9.923168 -9.919659 -9.908663 -9.178168 -7.003889 -6.990179 -6.989924 -0.992714 -0.948822 -0.873785 -0.831591 -0.806915 -0.763219 -0.716685 -0.695301 -0.677990 -0.661056 -0.593456 -0.579830 -0.554300 -0.525318 -0.507797 -0.478122 -0.475417 -0.447521 -0.438492 -0.426004 -0.420037 -0.411185 -0.404336 -0.389347 -0.381873 -0.376663 -0.372640 -0.355884 -0.344261 -0.342619 -0.323283 -0.298967 -0.266129 -0.255183 -0.249564 -0.240607 -0.236949 -0.227651 -0.195137 -0.069262 -0.049581 -0.042915 -0.011072 0.005937 0.044968 0.056848 0.065365 0.080007 0.090321 0.094619 0.109284 0.124481 0.128738 0.138850 0.149270 0.149762 0.155350 0.161734 0.172772 0.191649 0.193477 0.197128 0.222424 0.230938 0.235499 0.244662 0.251998 0.274355 0.277732 0.284465 0.296158 0.302197 0.309434 0.314359 0.326010 0.329673 0.343106 0.350389 0.356368 0.362969 0.375169 0.377798 0.387702 0.394207 0.402716 0.416753 0.416980 0.421813 0.436162 0.447138 0.466453 0.473513 0.480087 0.496170 0.518778 0.525162 0.546427 0.557387 0.576587 0.613303 0.617566 0.629495 0.634058 0.677774 0.686894 0.699310 0.724533 0.728770 0.773453 0.775279 0.788338 0.798316 0.829310 0.849776 0.867041 0.888402 0.899782 0.913454 0.944274 0.948711 0.963417 0.997389 1.021001 1.026429 1.040174 1.047899 1.070385 1.070779 1.116319 1.124276 1.223339 1.250432 1.270900 1.288823 1.371612 1.394138 1.424670 1.514637 1.525385 1.670779 5.878646 5.911156 5.913461 8.811806 22.262379 22.384872 22.429076 22.519100 22.533701 22.563231 22.570950 22.618950 22.695336 22.768967 31.448147 31.510713 31.533620 41.527767 217.713791 137.016900 29.117354 22.044429 22.045478 22.047230 15.956262 15.959093 15.955765 15.957132 15.956473 15.957379 15.954721 15.954535 15.954699 15.953896 21.398069 20.479105 20.497531 20.497469 2.206632 2.214598 2.004091 2.016752 1.895225 2.204132 1.840824 1.599003 1.673624 1.980746 1.868149 1.544409 1.624610 1.549981 1.385360 1.464729 1.056246 1.586951 1.677598 1.048920 1.706061 1.564317 1.392565 1.393782 1.591283 1.745744 1.255979 1.333749 1.324883 1.900522 1.392655 1.669274 2.374473 1.968650 2.148791 1.298216 1.695641 2.126269 1.705920 1.986160 1.426715 1.748846 2.653102 2.072803 1.435084 1.644359 1.451349 1.503857 1.280091 1.816923 1.279802 1.874413 1.328463 1.838503 0.993559 1.728003 1.707423 1.537488 1.680517 1.269346 1.723997 1.078452 1.598081 1.888381 1.125147 1.806260 1.661234 1.580726 1.282301 1.431308 1.594888 2.505940 1.779666 1.325326 1.330832 1.682388 2.175597 1.939695 1.399165 1.896422 1.809109 1.451206 1.799910 2.080296 2.046698 1.516906 2.527845 2.075705 1.815699 1.436543 2.056642 2.535662 1.523131 3.322342 2.898841 2.623215 2.182907 2.094110 2.552706 2.671988 2.866510 2.762892 2.202568 2.633717 2.476092 2.856003 2.784893 2.378480 2.832629 2.612917 2.738158 2.888413 2.575758 2.870321 2.876492 2.757636 2.776538 2.844556 2.988573 3.008755 2.857924 2.994681 2.921785 2.986232 2.533951 2.667273 2.890227 2.600060 3.308312 3.097659 2.738011 2.852754 2.875671 2.941336 3.658574 2.964108 3.359610 4.098261 3.416146 5.112629 16.519653 16.515663 16.580194 34.861208 57.408044 57.399450 57.408533 57.393028 57.407616 57.407659 57.387278 57.393082 57.397472 57.383193 80.072841 80.071976 80.068131 105.843960 561.921020 1.081469751648D+03 PT785.900S Fri May 5 23:57:37 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 N N N C C C C C C C C C C H H H H H H H H H H -0.013274 -0.193325 -0.221093 -0.184620 -0.356335 -0.499192 0.196978 0.121101 0.423907 -0.658902 -0.313511 -0.352651 -0.216976 -0.220107 -0.173612 0.272828 0.273131 0.251352 0.283469 0.251317 0.323510 0.248869 0.254215 0.252696 0.250223 0.00000 -10.03495 -10.03301 -9.97408 -9.96774 -9.96314 -9.95765 -9.92393 -9.92317 -9.91966 -9.90866 -9.17817 -7.00389 -6.99018 -6.98992 -0.99271 -0.94882 -0.87378 -0.83159 -0.80691 -0.76322 -0.71668 -0.69530 -0.67799 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1.12428 1.22334 1.25043 1.27090 1.28882 1.37161 1.39414 1.42467 1.51464 1.52538 1.67078 5.87865 5.91116 5.91346 8.81181 22.26238 22.38487 22.42908 22.51910 22.53370 22.56323 22.57095 22.61895 22.69534 22.76897 31.44815 31.51071 31.53362 41.52777 217.71379 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 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 0.74383 1.22403 0.97453 1.01044 1.08690 0.92815 1.78180 1.80326 1.80255 0.22894 0.22728 0.22794 0.65661 0.92964 0.91412 0.56822 0.97270 0.98523 1.13254 0.85915 0.97728 0.85422 1.14003 1.20497 1.02810 0.29007 0.35885 0.37039 1.15907 0.83117 0.81175 0.72063 0.96360 0.94042 1.20702 0.12138 0.05821 0.42723 1.15920 0.83102 0.82558 0.69621 0.96088 0.97363 1.15489 0.09904 0.05315 0.44306 1.15972 0.83046 0.87770 0.78126 1.09132 0.91518 0.93958 0.29287 0.11385 0.37600 1.17424 0.81419 0.73338 0.67118 0.85362 0.84259 0.97482 0.08901 0.09513 0.23702 1.17445 0.81439 0.78680 0.13352 0.80367 0.89948 0.82328 0.15630 -0.00012 0.18801 1.17452 0.81404 0.78969 0.23418 0.90788 0.84090 0.74012 0.10425 0.08477 0.15975 1.17437 0.81413 0.76465 0.30333 0.80301 0.95796 0.81656 -0.07243 -0.18095 0.20505 1.17421 0.81442 0.73238 0.71199 0.82233 0.92046 0.96054 0.12572 0.18133 0.20060 1.17435 0.81405 0.75313 0.56053 0.92191 0.94567 0.75964 -0.01657 0.15961 0.23255 1.17432 0.81411 0.74776 0.54391 0.91871 0.91851 0.79716 0.01713 0.14339 0.27430 1.17438 0.81406 0.75256 0.53921 0.92255 0.92868 0.76507 0.02350 0.06962 0.23514 1.17437 0.81407 0.75088 0.53911 0.91797 0.92902 0.77156 0.03649 0.06305 0.22991 1.17448 0.81401 0.74839 0.64906 0.74470 0.95390 0.84064 -0.04750 -0.02145 0.25465 0.50587 0.22370 0.50585 0.22384 0.50853 0.24493 0.50278 0.21792 0.50853 0.24480 0.50092 0.16488 0.51853 0.23483 0.51148 0.23557 0.51190 0.23501 0.50069 0.24160 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 N N N C C C C C C C C C C H H H H H H H H H H -0.066170 -0.215588 -0.240474 -0.196669 -0.377947 -0.485178 0.220217 0.149894 0.414326 -0.644000 -0.304856 -0.349294 -0.224774 -0.226444 -0.110876 0.270435 0.270310 0.246531 0.279299 0.246666 0.334198 0.246645 0.252956 0.253082 0.257711 0.00000 1.16689161e+00 -3.27909969e-01 1.00434942e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9659 -0.8335 0.0003 3.0808 -106.8452 -89.9316 -96.7240 -15.8363 0.0141 -0.0404 -9.0116 7.9020 1.1096 -15.8363 0.0141 -0.0404 164.0543 -1.4229 0.0531 14.4068 -72.3992 0.0711 44.1187 4.0088 0.0267 0.0108 -5916.0780 -847.0942 -112.7657 -264.2168 0.0792 -63.7764 0.3201 -0.2673 0.5575 -1055.0846 -956.3090 -169.8672 -0.0793 -0.0030 8.4680 0 -1085.7211431 2.754E-9 2.108E-4 -6.6998937,5.8749152,0.8249785,-11.7738928,0.0105063,-0.0300611 C01 [X(C10H10Cl1N3O1)] 1.1668916 -0.32791 0.0001004 @ -0.000360838 0.000015169 0.000000807 -0.000535612 -0.000176424 -0.000038983 0.000131692 -0.000095278 0.000028708 -0.000179642 -0.000159157 -0.000010755 0.000654166 0.000055630 0.000026903 0.000054480 -0.000357495 -0.000101894 -0.000136186 0.000380094 -0.000025018 0.000517531 -0.000085874 0.000104161 -0.000065211 0.000247656 -0.000021699 0.000035378 0.000139330 -0.000009390 0.000235478 0.000144689 -0.000013040 0.000087658 -0.000168696 0.000005962 -0.000442035 -0.000287332 -0.000003121 -0.000548586 0.000119016 -0.000003525 0.000867186 0.000156580 0.000000486 0.000027027 0.000009731 -0.000002238 0.000003604 0.000018196 0.000048450 0.000027713 0.000003187 -0.000031022 -0.000045035 -0.000139613 -0.000000565 0.000025999 -0.000003441 0.000035175 -0.000107943 0.000010159 0.000014235 0.000014861 -0.000065325 0.000006557 0.000025098 0.000112808 -0.000001080 0.000018911 -0.000087548 -0.000000668 -0.000305691 0.000213938 -0.000008447 213.57949999999988 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,8,7,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:25ClO1NNN2CC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s4s5;s2s4s6;s3;s4;s9;s9;s11;s12;s1s13s14;s6;s6;s10;s10;s10;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000038683 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 213.57949999999988 0 1 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,8,7,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:25ClO1NNN2CC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s4s5;s2s4s6;s3;s4;s9;s9;s11;s12;s1s13s14;s6;s6;s10;s10;s10;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20040.inp" -scrdir="/scratch/" chk=000038683-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 000038683 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 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 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 (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| 0.000866 0.000210 0.007580 0.002186 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.803102e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.4351384201 178 412 178 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 213.57949999999988 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,8,7,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:25ClO1NNN2CC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s4s5;s2s4s6;s3;s4;s9;s9;s11;s12;s1s13s14;s6;s6;s10;s10;s10;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.428370 0.000000 6.070624 3.597735 0.000000 8.298489 2.370781 2.275395 0.000000 7.016376 4.784576 2.418192 2.469540 0.000000 6.928240 2.502820 1.475111 2.338192 3.639862 0.000000 7.040541 3.572673 1.409785 1.439045 1.305848 2.379505 0.000000 8.325512 1.255794 2.371101 1.398127 3.624289 1.530166 2.363555 0.000000 4.649122 4.921997 1.421988 3.667223 3.040626 2.526286 2.539817 3.739682 0.000000 9.592059 2.964113 3.682997 1.461707 3.057628 3.759204 2.554558 2.522173 5.023765 0.000000 4.116779 6.084529 2.490048 4.418625 2.904907 3.841987 3.037892 4.845873 1.423886 5.576512 0.000000 4.110236 5.374461 2.451405 4.683648 4.450363 2.878865 3.795864 4.362719 1.424154 6.121108 2.453832 0.000000 2.801531 7.352203 3.769226 5.811632 4.246222 4.981175 4.445016 6.139459 2.455456 6.985481 1.408996 2.822365 0.000000 2.796842 6.780436 3.748984 6.018834 5.424083 4.288157 4.997055 5.769984 2.462913 7.429866 2.834158 1.409884 2.450281 0.000000 1.824992 7.638981 4.245693 6.477478 5.327404 5.148654 5.243072 6.514637 2.824129 7.787444 2.436720 2.429778 1.407512 1.406470 0.000000 6.914274 2.857415 2.153597 3.090433 4.338932 1.106367 3.138590 2.171853 2.874474 4.442437 4.220839 2.890316 5.218440 4.221812 5.208565 0.000000 6.917166 2.857641 2.153497 3.089638 4.337896 1.106463 3.137817 2.171438 2.875843 4.441643 4.222501 2.892076 5.220734 4.224185 5.211171 1.793896 0.000000 9.794391 3.714582 4.107167 2.126215 3.097152 4.357432 2.887484 3.244728 5.352234 1.104994 5.746117 6.520786 7.132981 7.772598 8.022803 4.876181 5.196272 0.000000 10.372593 2.498640 4.331357 2.074169 4.111073 4.036031 3.425805 2.565870 5.736898 1.102063 6.458915 6.682763 7.861752 8.049278 8.551153 4.627326 4.627502 1.796617 0.000000 9.798147 3.712627 4.108287 2.126307 3.099961 4.357055 2.889235 3.243542 5.354417 1.105000 5.749790 6.522214 7.137016 7.774782 8.026145 5.196693 4.874184 1.803915 1.796567 0.000000 4.985372 6.134582 2.714529 4.150012 2.139031 4.184529 2.711136 4.879565 2.170819 5.091112 1.091976 3.437519 2.183865 3.926020 3.434341 4.685719 4.686757 5.155907 6.074265 5.160102 0.000000 4.950026 4.867920 2.696387 4.682442 5.003409 2.514660 4.105610 4.041720 2.199611 6.143793 3.455948 1.093674 3.915711 2.153239 3.410030 2.333890 2.334716 6.631216 6.535158 6.631405 4.354926 0.000000 2.933793 8.254055 4.657017 6.533212 4.653681 5.959930 5.113142 7.017126 3.445929 7.584041 2.171318 3.916506 1.094145 3.440529 2.176444 6.232976 6.235291 7.645358 8.531497 7.650083 2.517555 5.009801 0.000000 2.929135 7.332375 4.625834 6.855272 6.467343 4.909999 5.946386 6.434702 3.453822 8.296544 3.928013 2.176051 3.441521 1.093858 2.176981 4.706124 4.708445 8.678215 8.833399 8.679958 5.019876 2.475097 4.343917 0.000000 7.996557 4.990778 3.298984 2.626271 1.034454 4.334620 1.970722 3.971986 4.062632 2.671941 3.904718 5.461766 5.206227 6.458226 6.338000 5.051587 5.050466 2.541386 3.773965 2.544776 3.042883 5.957516 5.510888 7.498780 0.000000 C10H10ClN3O 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 0 213.57949999999988 AuxInfo=1/0/N:10,13,14,11,12,6,15,9,8,7,1,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:25ClO1NNN2CC3C3C3CC3C3C3C3C3HHHHHHHHHH/rB:;;;;s3;s3s4s5;s2s4s6;s3;s4;s9;s9;s11;s12;s1s13s14;s6;s6;s10;s10;s10;s11;s12;s13;s14;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6613075 0.2265282 0.1998606 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= 6555 NPrTT= 33240 LenC2= 5838 LenP2D= 19661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.04D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1085.40197716249 -1085.15646519270 0.245511969797 -1085.62807168162 -0.471606488921 -1085.69062223541 -0.062550553789 -1085.70987216314 -0.019249927732 -1085.71974556500 -0.009873401865 -1085.72104913422 -0.001303569220 -1085.72108321185 -0.000034077625 -1085.72109473419 -0.000011522342 -1085.72113780227 -0.000043068080 -1085.72113687585 0.000000926421 -1085.72113821559 -0.000001339738 -1085.72113818690 0.000000028692 -1085.72113826542 -0.000000078526 -1085.72113826759 -0.000000002171 -1085.72113826780 -0.000000000203 -1085.72113826782 -0.000000000025 -1085.72113826782 0.000000000000 -1085.72113827 18 1.081469776560e+03 -4.581257439117e+03 1.398631385869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890362. IVT= 116436 IEndB= 116436 NGot= 4160749568 MDV= 4033726787 LenX= 4033726787 LenY= 4033694662 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= 15931 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= 4160749136 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781503. 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= 15931 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= 8.92D-15 1.28D-09 XBig12= 4.10D+02 1.11D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 8.98D+01 2.06D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 6.54D-01 1.53D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 9.02D-04 4.62D-03. 62 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 2.73D-07 6.30D-05. 13 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 4.30D-11 7.38D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 6.58D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 9.34D-15 Solved reduced A of dimension 377 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.986 1.434 147.341 0.016 -0.013 62.714 369.696 -12.068 330.793 0.032 -0.009 95.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT875.300S Fri May 5 23:59:46 2017 -100.69913 -18.77000 -14.07465 -14.06694 -13.99381 -10.03495 -10.03301 -9.97408 -9.96774 -9.96314 -9.95765 -9.92393 -9.92317 -9.91966 -9.90866 -9.17817 -7.00389 -6.99018 -6.98992 -0.99271 -0.94882 -0.87378 -0.83159 -0.80691 -0.76322 -0.71668 -0.69530 -0.67799 -0.66106 -0.59346 -0.57983 -0.55430 -0.52532 -0.50780 -0.47812 -0.47542 -0.44752 -0.43849 -0.42600 -0.42004 -0.41119 -0.40434 -0.38935 -0.38187 -0.37666 -0.37264 -0.35588 -0.34426 -0.34262 -0.32328 -0.29897 -0.26613 -0.25518 -0.24956 -0.24061 -0.23695 -0.22765 -0.19514 -0.06926 -0.04958 -0.04291 -0.01107 0.00594 0.04497 0.05685 0.06536 0.08001 0.09032 0.09462 0.10928 0.12448 0.12874 0.13885 0.14927 0.14976 0.15535 0.16173 0.17277 0.19165 0.19348 0.19713 0.22242 0.23094 0.23549 0.24466 0.25200 0.27436 0.27773 0.28446 0.29616 0.30220 0.30944 0.31436 0.32601 0.32967 0.34311 0.35039 0.35637 0.36297 0.37517 0.37780 0.38770 0.39421 0.40272 0.41675 0.41698 0.42181 0.43616 0.44714 0.46645 0.47351 0.48008 0.49617 0.51878 0.52516 0.54643 0.55739 0.57659 0.61330 0.61756 0.62950 0.63406 0.67777 0.68689 0.69931 0.72454 0.72877 0.77345 0.77528 0.78834 0.79832 0.82931 0.84978 0.86704 0.88840 0.89978 0.91346 0.94428 0.94871 0.96342 0.99739 1.02100 1.02643 1.04017 1.04790 1.07039 1.07078 1.11632 1.12428 1.22334 1.25043 1.27090 1.28882 1.37161 1.39414 1.42467 1.51464 1.52538 1.67078 5.87865 5.91116 5.91346 8.81180 22.26238 22.38487 22.42908 22.51910 22.53370 22.56323 22.57095 22.61895 22.69534 22.76897 31.44815 31.51071 31.53362 41.52777 217.71379 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 N N N C C C C C C C C C C H H H H H H H H H H -0.066171 -0.215585 -0.240446 -0.196657 -0.377961 -0.485190 0.220211 0.149893 0.414353 -0.644000 -0.304873 -0.349303 -0.224766 -0.226455 -0.110879 0.270435 0.270310 0.246531 0.279300 0.246666 0.334196 0.246646 0.252954 0.253085 0.257709 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 Cl O N N N C C C C C C C C C C -0.066171 -0.215585 -0.240446 -0.196657 -0.120251 0.055554 0.220211 0.149893 0.414353 0.128496 0.029323 -0.102657 0.028188 0.026630 -0.110879 0.00000 1.16887995e+00 3.20767724e-01 4.38849192e-04 2.25986024e+02 1.43388675e+00 1.47340538e+02 1.55176511e-02 -1.27718448e-02 6.27136594e+01 -11.2352 -3.5788 -0.0025 -0.0024 -0.0022 2.8492 43.1056 60.9929 110.2066 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 43.0320 60.9927 110.2050 116.5749 143.3376 147.3024 215.3227 225.2834 241.8386 250.0013 293.2945 342.5601 371.6062 382.2647 414.5719 464.4710 505.0322 573.0498 574.7398 627.1723 639.4551 671.7938 679.3666 696.3438 716.4323 740.8221 800.9500 803.7766 848.2811 931.7162 953.3389 992.8148 995.9337 1005.7010 1010.4652 1077.8893 1110.3150 1112.2664 1127.4568 1150.9846 1178.9955 1183.6863 1195.0977 1249.3266 1290.5336 1305.4667 1364.5326 1372.7250 1382.3498 1414.1067 1435.4827 1463.9179 1477.9719 1483.2568 1488.2809 1577.3033 1609.2523 1646.4039 1685.5446 2985.2536 2990.4834 3043.3885 3071.9820 3108.8169 3151.9444 3158.4201 3172.0900 3174.8446 3410.7961 6.8067 4.1190 4.8893 7.3784 1.4124 2.3665 4.9368 2.8911 9.7635 5.8344 3.9167 6.1899 5.2387 5.3326 3.0671 8.4242 2.7724 6.8083 3.3000 7.1398 3.8242 8.3526 7.6417 2.1522 1.4828 5.9497 3.9947 1.4359 1.3707 1.3494 2.5896 4.4465 1.2928 1.8395 1.9268 2.5238 3.1827 1.7706 1.3150 2.1557 1.0883 4.1266 1.1361 3.0337 1.6894 1.2900 5.1798 6.1560 3.1538 3.2708 1.3494 1.1147 1.0425 1.1060 2.5810 7.7678 6.0090 7.4391 9.4097 1.0341 1.0582 1.1043 1.1028 1.0993 1.0876 1.0899 1.0963 1.0974 1.0770 0.0074 0.0090 0.0350 0.0591 0.0171 0.0303 0.1349 0.0864 0.3364 0.2148 0.1985 0.4280 0.4262 0.4591 0.3106 1.0708 0.4166 1.3173 0.6423 1.6547 0.9213 2.2210 2.0780 0.6149 0.4484 1.9238 1.5099 0.5466 0.5811 0.6902 1.3867 2.5823 0.7555 1.0962 1.1591 1.7276 2.3118 1.2906 0.9848 1.6826 0.8913 3.4065 0.9561 2.7898 1.6578 1.2953 5.6824 6.8347 3.5507 3.8536 1.6383 1.4074 1.3417 1.4337 3.3683 11.3861 9.1685 11.8807 15.7510 5.4298 5.5759 6.0262 6.1320 6.2595 6.3663 6.4061 6.4995 6.5174 7.3822 0.0041 0.6443 2.7254 0.3051 1.8188 4.7141 0.6565 9.5223 0.2686 0.3898 1.7998 6.1526 21.1435 13.6019 0.0012 24.7304 15.5375 22.8319 1.0328 0.7544 6.0680 2.1583 8.7767 25.1264 72.7723 19.9826 21.6373 32.7107 54.7440 0.0548 47.4910 16.4257 5.0050 0.1302 99.4754 24.6351 47.6202 10.8297 0.0097 177.6074 1.1033 0.1543 1.2068 100.8111 64.8424 13.0462 36.7807 53.0792 142.0843 5.4699 170.1274 57.2161 20.2545 56.9262 330.6217 0.4406 46.9096 480.8600 224.9288 33.7086 21.4048 7.0001 20.9013 0.4010 8.8765 9.8239 14.8497 10.6928 13.6709 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 0.24 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 -0.19 0.00 0.00 0.23 0.00 0.00 -0.07 0.00 0.00 -0.26 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 0.00 0.12 0.00 -0.15 -0.12 0.00 -0.15 0.14 -0.02 0.23 0.00 0.00 0.39 -0.14 0.02 0.23 0.00 0.00 -0.05 0.00 0.00 -0.39 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 0.26 0.00 0.00 -0.14 0.00 0.00 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