Gaussian 09 GINC-KIMIK2107 CBGUSER 000026973 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.99429999999995 0 1 AuxInfo=1/0/N:10,11,7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.2/rA:25ClClNN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3841.inp" -scrdir="/scratch/" chk=000026973.chk nprocshared=8 mem=21GB #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 000026973 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 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 1 1 1 1 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 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 7 8 4 5 6 9 7 12 13 8 14 15 16 17 18 19 10 11 20 21 22 23 24 25 1.7798 1.7798 1.3561 1.4672 1.4655 1.2999 1.5209 1.0972 1.098 1.5209 1.0981 1.0974 1.0938 1.0939 1.0933 1.0921 1.5123 1.5084 1.093 1.093 1.0929 1.0913 1.0958 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 3 7 7 12 3 3 3 8 8 14 1 1 1 5 5 16 2 2 2 6 6 18 4 4 10 9 9 9 20 20 21 9 9 9 23 23 24 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 6 9 7 12 13 12 13 13 8 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 10 11 11 20 21 22 21 22 22 23 24 25 24 25 25 114.048 113.6601 108.7674 115.0854 110.0014 109.706 110.5302 109.3537 109.391 107.8196 110.0057 110.4773 109.8661 109.5268 109.1858 107.7371 110.2882 106.9035 106.2477 111.7532 112.5785 108.7674 110.2887 106.1993 106.157 112.9965 111.616 109.222 125.1769 117.7944 117.0259 109.3526 109.8875 109.3912 109.344 109.5458 109.3062 113.768 108.6724 110.518 106.2393 110.4724 106.8326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 11 11 11 4 4 4 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 7 12 13 7 12 13 8 14 15 8 14 15 10 11 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 23 24 25 23 24 25 120.0025 -114.5363 -50.9085 -171.2387 69.9953 -178.9154 60.7544 -58.0116 52.8555 -68.1865 173.0819 -178.919 60.0391 -58.6925 179.9953 0.6296 -179.3277 -60.5593 62.1972 -58.7848 59.9836 -177.2599 59.0865 177.8549 -59.3885 -179.3298 -60.644 62.9207 -57.7194 60.9664 -175.4689 60.033 178.7189 -57.7165 -121.2304 -1.2042 118.7996 58.1396 178.1659 -61.8304 -45.2329 -163.3562 79.7175 135.3492 17.2259 -99.7004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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= 5253 NPrTT= 25024 LenC2= 4830 LenP2D= 15951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.42D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00301 0.00468 0.00508 0.00677 0.00819 0.01731 0.02591 0.03790 0.04531 0.04563 0.05080 0.05327 0.05502 0.05632 0.05873 0.05881 0.06042 0.07010 0.07281 0.07304 0.07762 0.08973 0.09131 0.12383 0.12672 0.15381 0.15895 0.15952 0.15985 0.15994 0.16001 0.16024 0.16157 0.16199 0.16448 0.18395 0.19631 0.21372 0.21538 0.22354 0.24443 0.24955 0.25210 0.26093 0.27800 0.30041 0.30319 0.31113 0.31734 0.32982 0.33615 0.33899 0.33989 0.34045 0.34296 0.34363 0.34384 0.34440 0.34453 0.34467 0.34562 0.34682 0.34745 0.34996 0.38280 0.41080 0.47205 0.75053 RFO step: Lambda=-6.18984046D-08. 1 2 3 0.00165002 0.00000156 0.00000000 0.00000129 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 3.57122 3.57122 2.84465 2.82798 2.83306 2.48735 2.89251 2.08677 2.10068 2.89319 2.10124 2.08660 2.07817 2.07710 2.07741 2.07737 2.86515 2.86764 2.09109 2.08049 2.09142 2.07981 2.08976 2.09280 1.84684 1.86823 1.92529 2.01043 1.91001 1.88348 1.94429 1.90481 1.91973 1.90079 1.92406 1.94027 1.88151 1.92100 1.90228 1.89368 1.90429 1.85181 1.84264 1.95442 1.96236 1.94107 1.90266 1.83889 1.85142 1.96733 1.95659 1.93899 2.02134 2.21592 2.04589 1.93010 1.92833 1.92743 1.90637 1.86492 1.90543 1.93183 1.91917 1.92647 1.92202 1.90227 1.86076 2.30308 -1.92661 -1.31342 2.89895 0.81324 2.95487 0.88406 -1.20165 1.40516 -0.73005 -2.80347 -2.87662 1.27136 -0.80207 3.13410 -0.01728 -3.09427 -1.04960 1.15082 -1.03675 1.00793 -3.07484 1.04756 3.09223 -0.99054 3.12469 -1.12313 1.08024 -1.01198 1.02339 -3.05643 1.06286 3.09823 -0.98159 -2.14371 -0.03092 2.07892 1.00668 3.11946 -1.05387 -0.15672 -2.28423 1.95083 2.97497 0.84746 -1.20067 -0.00006 -0.00006 0.00005 0.00007 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00016 0.00015 0.00015 -0.00007 -0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00006 0.00002 0.00003 0.00004 0.00000 0.00013 0.00002 0.00004 -0.00008 0.00001 0.00006 0.00005 -0.00006 -0.00019 -0.00012 0.00003 -0.00007 -0.00018 -0.00002 0.00005 0.00015 0.00008 -0.00008 -0.00011 -0.00010 0.00010 0.00020 0.00001 0.00017 0.00015 -0.00001 -0.00019 0.00005 -0.00015 0.00015 -0.00004 0.00018 -0.00005 -0.00016 -0.00005 0.00005 0.00003 -0.00008 -0.00023 0.00007 0.00008 -0.00026 0.00021 0.00013 -0.00003 -0.00003 0.00024 -0.00003 0.00006 -0.00021 -0.00079 -0.00105 0.00034 0.00042 0.00046 0.00066 0.00074 0.00078 0.00005 0.00007 0.00018 -0.00019 -0.00018 -0.00006 -0.00034 -0.00031 0.00076 0.00094 0.00063 0.00052 0.00070 0.00039 0.00074 0.00092 0.00061 -0.00082 -0.00080 -0.00104 -0.00095 -0.00094 -0.00118 -0.00077 -0.00075 -0.00099 0.00240 0.00197 0.00223 0.00237 0.00194 0.00220 0.00100 0.00108 0.00121 0.00103 0.00111 0.00124 -0.00022 -0.00022 0.00006 0.00013 0.00006 -0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00015 -0.00014 -0.00003 0.00000 0.00006 0.00006 -0.00002 -0.00008 -0.00001 -0.00001 -0.00013 -0.00006 0.00013 0.00005 -0.00004 0.00004 0.00004 0.00005 0.00007 -0.00005 -0.00008 -0.00001 0.00001 0.00009 0.00001 -0.00002 -0.00003 -0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00010 -0.00007 -0.00006 0.00006 0.00009 -0.00003 -0.00020 -0.00011 0.00012 0.00012 -0.00037 -0.00039 0.00001 0.00004 0.00002 0.00010 0.00013 0.00012 -0.00028 -0.00022 -0.00032 -0.00019 -0.00013 -0.00023 -0.00016 -0.00017 -0.00007 -0.00001 -0.00013 -0.00001 0.00005 -0.00007 -0.00007 -0.00002 -0.00014 0.00042 0.00052 0.00042 0.00029 0.00040 0.00030 0.00036 0.00046 0.00036 0.00124 0.00114 0.00126 0.00125 0.00115 0.00127 0.00077 0.00086 0.00085 0.00076 0.00085 0.00084 -0.00026 -0.00023 0.00021 0.00028 0.00020 -0.00009 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00005 0.00002 0.00004 0.00004 0.00004 0.00009 0.00005 0.00004 -0.00008 -0.00001 0.00007 0.00000 0.00009 -0.00033 -0.00015 0.00002 -0.00001 -0.00012 -0.00004 -0.00003 0.00013 0.00007 -0.00021 -0.00018 0.00003 0.00015 0.00016 0.00005 0.00020 0.00020 0.00006 -0.00024 -0.00002 -0.00016 0.00016 0.00005 0.00019 -0.00007 -0.00019 -0.00009 0.00005 0.00006 -0.00010 -0.00023 0.00003 0.00018 -0.00032 0.00015 0.00019 0.00005 -0.00005 0.00004 -0.00014 0.00018 -0.00008 -0.00116 -0.00145 0.00035 0.00047 0.00048 0.00076 0.00088 0.00089 -0.00023 -0.00016 -0.00013 -0.00038 -0.00031 -0.00028 -0.00050 -0.00048 0.00069 0.00092 0.00049 0.00052 0.00075 0.00032 0.00066 0.00090 0.00047 -0.00040 -0.00028 -0.00062 -0.00066 -0.00054 -0.00088 -0.00041 -0.00029 -0.00063 0.00364 0.00311 0.00349 0.00362 0.00309 0.00347 0.00176 0.00194 0.00205 0.00179 0.00196 0.00208 3.57096 3.57099 2.84486 2.82826 2.83326 2.48727 2.89249 2.08678 2.10069 2.89316 2.10126 2.08661 2.07822 2.07712 2.07745 2.07741 2.86519 2.86773 2.09114 2.08053 2.09134 2.07980 2.08983 2.09281 1.84693 1.86790 1.92514 2.01045 1.91000 1.88336 1.94425 1.90478 1.91986 1.90086 1.92385 1.94009 1.88154 1.92115 1.90244 1.89373 1.90450 1.85201 1.84271 1.95419 1.96233 1.94091 1.90282 1.83894 1.85161 1.96726 1.95640 1.93890 2.02139 2.21598 2.04578 1.92987 1.92836 1.92761 1.90604 1.86507 1.90563 1.93189 1.91912 1.92650 1.92188 1.90245 1.86067 2.30191 -1.92806 -1.31307 2.89942 0.81372 2.95563 0.88493 -1.20076 1.40493 -0.73020 -2.80361 -2.87700 1.27105 -0.80235 3.13360 -0.01776 -3.09358 -1.04867 1.15132 -1.03623 1.00868 -3.07452 1.04822 3.09313 -0.99007 3.12429 -1.12341 1.07962 -1.01264 1.02285 -3.05731 1.06245 3.09794 -0.98222 -2.14006 -0.02782 2.08241 1.01030 3.12255 -1.05041 -0.15495 -2.28229 1.95288 2.97675 0.84942 -1.19859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000015 0.008239 0.001650 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.685540e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 7 8 4 5 6 9 7 12 13 8 14 15 16 17 18 19 10 11 20 21 22 23 24 25 1.8898 1.8898 1.5053 1.4965 1.4992 1.3163 1.5307 1.1043 1.1116 1.531 1.1119 1.1042 1.0997 1.0992 1.0993 1.0993 1.5162 1.5175 1.1066 1.1009 1.1067 1.1006 1.1059 1.1075 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 5 3 3 3 3 7 7 12 3 3 3 8 8 14 1 1 1 5 5 16 2 2 2 6 6 18 4 4 10 9 9 9 20 20 21 9 9 9 23 23 24 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 5 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 11 11 11 4 4 4 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 9 9 7 12 13 7 12 13 8 14 15 8 14 15 10 11 1 16 17 1 16 17 1 16 17 2 18 19 2 18 19 2 18 19 20 21 22 20 21 22 23 24 25 23 24 131.9566 -110.3868 -75.2533 166.0977 46.5954 169.3018 50.6528 -68.8495 80.51 -41.8286 -160.6272 -164.8181 72.8433 -45.9552 179.5706 -0.9901 -177.2886 -60.1375 65.9372 -59.4013 57.7499 -176.1754 60.0206 177.1717 -56.7535 179.0314 -64.3507 61.8931 -57.982 58.6359 -175.1203 60.8976 177.5155 -56.2407 -122.8254 -1.7718 119.1136 57.6785 178.732 -60.3825 -8.9793 -130.8766 111.7743 170.453 48.5557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.99429999999995 AuxInfo=1/0/N:10,11,7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.2/rA:25ClClNN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.798466 0.000000 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-0.01343 0.00202 0.01811 0.05010 0.00186 0.10928 0.02534 -0.02227 -0.00489 0.03345 0.03131 -0.06235 0.08018 0.03072 0.12958 0.01094 -0.01911 0.07444 0.15924 0.04767 -0.07676 0.00212 0.01868 0.00600 -0.07926 -0.08898 0.00420 0.00124 0.01628 0.00015 -0.04895 -0.02306 -0.09391 -0.00759 -0.01127 -0.02253 -0.01020 -0.01270 0.01197 -0.02782 -0.00964 -0.07594 -0.03470 0.01733 -0.02700 0.02994 0.03591 -0.03126 0.03212 -0.05112 0.00551 -0.04182 0.02554 -0.04849 0.01669 0.02406 -0.04064 -0.01168 -0.07556 -0.00055 0.01927 -0.07892 -0.01839 0.06763 -0.01682 0.00579 0.01306 -0.00768 -0.03546 -0.01191 -0.07829 -0.08310 0.06009 -0.00501 0.02377 -0.04994 -0.06139 0.01076 -0.09375 -0.06683 -0.08653 -0.07930 -0.09329 0.02486 0.00641 0.00677 -0.07355 0.02405 -0.03494 -0.00024 -0.02195 0.20189 -0.07076 0.26032 0.17376 0.17775 0.07100 -0.14263 0.24746 0.05264 0.14473 0.29564 0.14520 -0.06818 0.79525 0.02373 -0.22938 -0.22055 0.61995 0.69797 -0.13876 -0.26490 -0.43516 -0.29418 0.11049 0.00126 -0.00142 -0.00154 -0.00216 -0.00041 0.00099 0.01674 0.01125 0.01917 -0.00551 0.00515 -0.00787 -0.00858 0.00086 0.01291 -0.00016 0.00584 0.00324 0.00225 0.00006 0.00003 0.00018 -0.00035 0.00068 -0.00078 -0.00012 -0.00009 0.00059 0.00004 0.00471 0.00178 0.00079 -0.00013 0.00010 0.00014 0.00008 0.00014 0.00001 -0.00848 0.00928 0.00251 -0.00710 0.00686 0.00274 0.02059 -0.00420 -0.01829 -0.00996 0.00251 0.00878 -0.03967 0.05497 0.02167 0.06395 0.01286 -0.00237 0.08623 0.09795 0.02528 -0.04243 0.00088 0.01990 0.01191 -0.06184 -0.06484 -0.00853 -0.01030 -0.00383 -0.01113 -0.04226 -0.01460 -0.24118 -0.20725 0.01672 -0.73985 -0.47106 0.09262 0.01383 -0.52557 -0.27540 -0.91041 -0.12751 0.11051 -0.47642 0.03458 0.54905 -0.06698 0.25694 -0.39793 0.30769 -0.76037 0.53006 -0.47860 -0.19895 0.31170 -0.44908 -0.14220 -0.80430 0.18450 0.09036 -0.84703 -0.04162 0.39974 -0.08269 -0.00423 0.10526 0.10393 -0.56895 0.21949 -0.65136 -0.50598 0.51864 0.04089 0.41435 -0.45795 -0.36966 0.16924 -0.35744 0.03176 -0.02743 -0.37163 -0.04581 -0.09890 -0.09172 0.00633 -0.18219 0.25594 -0.03058 0.06323 0.29349 -0.60715 0.14358 -0.24395 -0.57456 -0.53386 -0.92875 -0.76811 -0.62577 -0.29004 0.09629 -0.12841 -0.66663 0.02304 -1.48385 0.66125 1.18359 0.62416 -1.41816 -1.43798 0.57866 0.94441 0.09470 0.31477 -0.08846 -0.01284 0.00562 -0.01755 -0.01350 -0.00254 -0.00270 -0.12140 -0.06022 -0.09781 0.03261 -0.02545 0.05316 0.06721 -0.01198 -0.16445 0.00651 -0.00159 -0.02528 -0.01247 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22407 0.97371 1.01188 1.08000 0.92320 1.78894 1.79679 1.80309 0.22839 0.22788 0.22754 0.74836 0.84698 0.92528 0.67299 0.83034 0.96674 0.74381 1.22407 0.97374 1.01181 1.08002 0.92304 1.79000 1.79586 1.80297 0.22833 0.22794 0.22755 0.76165 0.83536 0.92371 0.69637 0.80870 0.96395 1.15924 0.83092 0.82976 0.73221 0.91959 0.91915 1.22013 0.11827 0.06869 0.32713 1.15972 0.83034 0.88078 0.81087 0.89283 0.89233 1.14033 0.27515 -0.06620 0.25576 1.17431 0.81416 0.73786 0.58044 0.80191 0.88094 0.96644 -0.00429 0.12575 0.20113 1.17431 0.81416 0.73770 0.58111 0.80622 0.87675 0.96686 -0.00591 0.12752 0.19917 1.17430 0.81407 0.72848 0.79419 0.78225 0.88727 0.98544 0.07134 0.14537 0.28304 1.17430 0.81406 0.72819 0.79755 0.79355 0.87914 0.98329 0.07761 0.15118 0.27567 1.17459 0.81399 0.78591 0.33531 0.70049 0.90236 0.89798 0.17809 -0.07501 0.08539 1.17417 0.81430 0.72792 0.70537 0.93008 0.87855 0.94104 0.20653 0.14958 0.23199 1.17416 0.81426 0.72787 0.69094 0.93292 0.94239 0.87535 0.24350 0.20831 0.15134 0.51565 0.25064 0.51644 0.26675 0.51612 0.26594 0.51562 0.25096 0.51521 0.22749 0.51200 0.19715 0.51296 0.19921 0.51653 0.22223 0.50978 0.25328 0.50965 0.23690 0.50993 0.25143 0.50882 0.22932 0.51524 0.26538 0.51246 0.24450 0.2440 2.9550 1.5449 3.3434 -99.6180 -76.4606 -82.8264 0.8247 0.1236 -0.1181 -13.3164 9.8411 3.4753 0.8247 0.1236 -0.1181 7.0979 69.7146 0.6908 -0.9724 55.1608 3.3534 0.5617 16.9280 -1.0727 -0.3481 -3345.0634 -1257.7840 -273.4342 15.5918 5.0515 12.3132 -18.0903 1.3423 -12.5740 -751.6222 -543.4855 -257.8324 -3.7401 -0.4933 3.2024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.99429999999995 AuxInfo=1/0/N:10,11,7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.2/rA:25ClClNN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.972481 0.000000 4.149994 4.159417 0.000000 4.675817 4.737812 1.505322 0.000000 2.794294 5.231682 1.496501 2.394467 0.000000 5.238196 2.792968 1.499189 2.415850 2.458579 0.000000 1.889808 6.541814 2.471195 2.992390 1.530652 3.798722 0.000000 6.535132 1.889807 2.485905 3.090972 3.797151 1.531009 4.915093 0.000000 5.455459 5.197035 2.384341 1.316251 3.450030 3.307137 3.653793 3.448089 0.000000 6.393926 6.199121 3.779707 2.401945 4.668438 4.567221 4.753692 4.640827 1.516172 0.000000 5.925122 5.336145 2.873371 2.537195 4.053883 3.779116 4.049890 3.514647 1.517491 2.589671 0.000000 2.947399 5.144545 2.115570 3.347055 1.104273 2.600194 2.161154 3.938392 4.370383 5.679143 4.765110 0.000000 2.968713 5.505221 2.165457 2.540846 1.111629 2.804698 2.177634 4.261284 3.774207 4.735689 4.705346 1.802962 0.000000 5.546798 2.948932 2.165163 2.531204 2.836123 1.111931 4.263731 2.179105 3.586449 4.574242 4.405812 3.102689 2.733575 0.000000 5.128914 2.957725 2.116365 3.349691 2.564221 1.104180 3.949031 2.159521 4.277833 5.604499 4.589498 2.217582 2.994810 1.798544 0.000000 2.435876 6.644177 2.748278 3.490944 2.193707 4.074114 1.099721 4.959017 3.880772 5.106725 3.847413 2.510509 3.106838 4.769200 4.137508 0.000000 2.427965 6.952251 2.801363 2.738114 2.198899 4.227044 1.099152 5.242476 3.204857 4.036853 3.785839 3.095422 2.527742 4.555583 4.619532 1.814485 0.000000 6.957785 2.424973 2.809612 2.859763 4.244968 2.202852 5.228192 1.099318 2.918796 3.878144 3.081223 4.628987 4.607798 2.545302 3.097204 5.326973 5.331499 0.000000 6.619754 2.435272 2.781015 3.622854 4.061320 2.195239 4.975677 1.099297 3.771299 5.087156 3.389207 4.072186 4.756326 3.107895 2.500812 4.775246 5.393904 1.812979 0.000000 7.423210 6.119429 4.427457 3.154430 5.511663 4.973285 5.716563 4.719649 2.168663 1.106556 2.855886 6.454950 5.615954 4.973035 6.051260 5.981255 5.074268 3.781763 5.158629 0.000000 6.345656 6.355441 3.982268 2.479627 4.668480 4.653304 4.883923 4.950853 2.163145 1.100948 3.521992 5.713294 4.474108 4.408283 5.687439 5.449557 4.134970 4.232571 5.578176 1.799699 0.000000 6.431955 7.192172 4.414350 3.131222 5.132841 5.416380 4.883476 5.539815 2.166860 1.106734 2.873330 6.172389 5.255385 5.512823 6.393371 5.161380 4.018591 4.832200 5.852362 1.777470 1.799249 0.000000 5.412060 5.045262 2.424370 2.702733 3.541508 3.361216 3.557924 3.191595 2.166568 3.517793 1.100591 4.060434 4.388407 4.201809 3.962258 3.159269 3.584954 3.113739 2.829882 3.885368 4.320725 3.817518 0.000000 6.125921 6.435092 3.737659 3.291564 4.697770 4.809512 4.343549 4.615637 2.161347 2.782715 1.105854 5.456474 5.348574 5.417445 5.578758 4.050957 3.910790 4.166415 4.421736 3.081419 3.805252 2.623382 1.808782 0.000000 6.962097 5.024534 3.537097 3.202299 4.887245 4.074890 5.074703 3.387505 2.167870 2.936929 1.107463 5.517902 5.504172 4.671722 4.921759 4.857014 4.858057 2.759236 3.225969 2.772723 3.901206 3.357236 1.797524 1.774739 0.000000 0.8769106 0.3605110 0.2750224 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= 147 147 147 147 147 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 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= 5253 NPrTT= 25024 LenC2= 4795 LenP2D= 15666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.54D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1303.79880237655 -1303.87121566975 -0.072413293208 -1303.97740209908 -0.106186429325 -1303.96007304448 0.017329054597 -1303.98916726315 -0.029094218671 -1303.99175929565 -0.002592032496 -1303.99177730095 -0.000018005306 -1303.99177974054 -0.000002439590 -1303.99193170159 -0.000151961049 -1303.99193191640 -0.000000214809 -1303.99193190205 0.000000014355 -1303.99193193702 -0.000000034973 -1303.99193193841 -0.000000001389 -1303.99193193866 -0.000000000254 -1303.99193193868 -0.000000000013 -1303.99193194 15 1.300398693782e+03 -4.695480501741e+03 1.283172814815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 2818572288 MDV= 2747252305 LenX= 2747252305 LenY= 2747228148 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.59892138e-02 1.16260551e+00 6.07818578e-01 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 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034857302 -0.023895043 -0.003162799 0.034009048 -0.026182302 -0.005527789 -0.001234455 -0.063910328 0.062853900 -0.004424593 0.054343626 -0.077831454 -0.006106851 0.008238111 -0.004278216 0.007696952 0.007790090 -0.001131404 0.016977108 0.018616435 0.002953407 -0.014492780 0.017164540 0.005158230 0.000728229 0.001248250 0.022388027 -0.000909374 -0.022053968 -0.008114022 -0.005943670 0.027789675 0.010795224 0.003093155 -0.002217354 0.004111673 -0.003276742 -0.006156578 -0.011755905 0.002820656 -0.005709469 -0.012038554 -0.003172922 -0.002110790 0.003888563 0.002208592 0.001986906 0.004753028 0.003898909 0.001998362 -0.003113656 -0.003657670 0.002564381 -0.003237990 -0.002657848 0.002368940 0.004992863 0.004939378 0.006021351 0.002787824 -0.000020591 0.001179084 -0.006755935 -0.004245507 0.006141313 0.002997954 0.001923726 -0.008637156 0.000098247 0.001397133 0.008375763 0.003598642 0.005307417 -0.004953843 0.005570142 0.077831454 0.018302947 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1304.02729471766 -1304.02730142207 -0.000006704408 -1304.02730135662 0.000000065451 -1304.02730145722 -0.000000100602 -1304.02730146707 -0.000000009851 -1304.02730146783 -0.000000000752 -1304.02730146785 -0.000000000026 -1304.02730146783 0.000000000023 -1304.02730147 8 1.299475631046e+03 -4.640668005703e+03 1.256456348164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 2818572288 MDV= 2747252305 LenX= 2747252305 LenY= 2747228148 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.688769 -100.685401 -14.034645 -14.026234 -9.966415 -9.958865 -9.954555 -9.940995 -9.937372 -9.908159 -9.906984 -9.167415 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1.145026 1.394159 1.360201 1.441703 1.406285 1.618559 1.320111 1.271236 1.348794 1.274338 1.427370 1.162614 1.135361 1.821125 1.863070 1.990329 2.431709 1.358407 1.784392 2.822084 2.284104 2.313929 2.409170 1.754567 2.576283 1.779259 2.892694 2.359271 2.889931 2.358521 2.574234 2.562442 2.881184 3.037048 3.138749 3.102968 2.511439 2.633418 2.712569 2.868528 2.885612 2.955305 2.888806 2.987559 3.094099 2.990659 3.047906 3.014250 2.706914 3.076663 3.080386 2.638503 2.599975 2.592263 2.583727 2.687918 2.640087 2.685359 2.694438 3.018136 2.661194 2.729610 3.963248 4.103357 16.520766 16.527075 16.522348 16.528186 16.565711 16.566427 34.760250 34.777812 57.418648 57.404767 57.410471 57.380786 57.379466 57.385840 57.391458 80.055729 80.080398 561.707832 561.756149 1.299475631046D+03 PT1268.800S 2017-04-30T08:38:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl N N C C C C C C C H H H H H H H H H H H H H H -0.020008 -0.018865 -0.125092 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0.00035 0.00185 0.00440 -0.00020 0.00671 -0.00240 -0.00030 0.00157 -0.00032 -0.00001 0.00003 0.00004 0.00002 0.00098 -0.00046 -0.00014 0.00054 0.00008 0.00379 -0.00008 -0.00027 0.00083 0.00013 0.00021 -0.00006 0.00005 0.00006 -0.00005 -0.00864 -0.00934 0.00062 -0.00095 0.00804 -0.00738 0.01831 -0.00101 0.00783 0.00730 0.02668 0.02894 0.02349 0.00526 -0.05230 0.09904 0.02341 -0.02464 0.07515 -0.10344 -0.05538 0.03131 0.00472 -0.00559 -0.00076 -0.01954 -0.09243 -0.01123 -0.01709 0.01536 -0.00168 0.02779 0.00486 -0.22662 -0.12647 -0.02870 -0.32684 -0.75839 0.30267 -0.51545 -0.46873 -0.48525 0.54036 0.40851 -0.37044 -0.20094 0.23711 -0.79224 0.39103 -0.20130 -0.41434 -0.49833 -0.94350 -0.45664 -0.29326 0.48123 -0.26190 0.09550 -0.79585 0.02444 -0.06420 -0.11378 -0.00843 0.14148 0.09298 -0.21419 0.33350 0.43991 0.21078 0.55037 -0.74425 -0.11730 0.11520 0.19534 -0.30686 0.09676 -0.65972 0.12777 -0.09864 -0.13650 0.05987 -0.16599 -0.21611 -0.28583 -0.20646 0.06394 -0.04968 -0.12885 -0.32483 0.35071 -0.22940 0.51822 0.36971 -0.21960 -0.42586 0.56291 -0.92138 -0.87871 0.34295 0.80707 0.04746 -0.74140 0.32271 1.19075 -0.93805 -0.40506 0.56941 -0.54722 -0.29170 0.72979 -0.99447 -0.40738 -0.22124 0.07554 0.16699 0.12433 -0.00014 0.01221 0.00901 -0.01815 -0.00468 -0.01993 -0.03129 0.05205 -0.10104 0.00188 0.00047 0.01215 -0.07229 0.02042 -0.11534 -0.00510 -0.00657 -0.00664 0.01042 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22404 0.97394 1.01233 1.08068 0.92945 1.78891 1.79669 1.80187 0.22888 0.22827 0.22791 0.74169 0.84095 0.90646 0.72190 0.86011 0.96309 0.74383 1.22404 0.97401 1.01220 1.08093 0.93002 1.78918 1.79649 1.80176 0.22886 0.22828 0.22790 0.74527 0.83853 0.90522 0.72617 0.85467 0.96074 1.15968 0.83051 0.85349 0.82267 0.89596 0.85926 1.15973 0.10199 0.11212 0.37265 1.16010 0.82994 0.90863 0.83233 0.88138 0.86258 1.06430 0.28838 -0.00492 0.26703 1.17436 0.81416 0.73862 0.59457 0.79433 0.88844 0.94420 -0.00556 0.14350 0.19003 1.17436 0.81417 0.73771 0.59833 0.79706 0.88983 0.94028 0.00068 0.14516 0.18834 1.17447 0.81405 0.73460 0.78699 0.74727 0.88022 0.95318 0.08237 0.18706 0.23829 1.17447 0.81405 0.73442 0.78708 0.75393 0.87921 0.94811 0.08412 0.18690 0.22606 1.17461 0.81408 0.78596 0.34519 0.70395 0.88841 0.90079 0.20302 -0.06092 0.05464 1.17421 0.81431 0.72691 0.71079 0.92183 0.88619 0.92306 0.20265 0.16199 0.20956 1.17419 0.81435 0.72575 0.70327 0.91861 0.95319 0.86499 0.20350 0.23859 0.14613 0.51275 0.25996 0.50758 0.26109 0.50728 0.25730 0.51240 0.25805 0.50996 0.22788 0.51041 0.21326 0.51210 0.22082 0.51024 0.22699 0.50537 0.27009 0.50643 0.23563 0.50540 0.26769 0.50305 0.22585 0.50541 0.26712 0.50404 0.26579 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 Cl N N C C C C C C C H H H H H H H H H H H H H H -0.070981 -0.068084 -0.168054 -0.089725 -0.276647 -0.285906 -0.598491 -0.588354 0.190267 -0.731508 -0.742574 0.227292 0.231325 0.235418 0.229554 0.262153 0.276323 0.267079 0.262773 0.224539 0.257938 0.226913 0.271099 0.227472 0.230178 0.00000 2.12713359e-01 1.28789664e+00 6.00142893e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5407 3.2735 1.5254 3.6517 -102.9036 -76.6062 -81.8943 0.7637 -0.3702 0.8807 -15.7689 10.5285 5.2404 0.7637 -0.3702 0.8807 17.0391 86.0173 -6.5732 2.0496 67.5318 -0.1851 2.9403 21.4930 -3.7193 0.5633 -3535.6968 -1418.4781 -298.8727 -27.5351 -45.6816 -20.8708 8.1574 -39.4846 7.4183 -817.7361 -571.6864 -291.7996 11.9298 -15.7813 -8.3856 0 -1304.0273015 5.587E-9 2.64E-5 -11.7237721,7.8276867,3.8960855,0.5678245,-0.2752105,0.6547774 C01[X(C7H14Cl2N2)] 0.2127134 1.2878966 0.6001429 @ 0.000045794 0.000029779 0.000014115 -0.000042922 0.000038482 0.000010424 0.000009455 0.000021533 0.000049973 0.000025496 0.000070044 -0.000005484 -0.000042515 -0.000034518 -0.000010256 0.000042525 -0.000026094 -0.000008138 -0.000084315 -0.000071859 -0.000033067 0.000078686 -0.000047987 -0.000029770 0.000003444 -0.000048665 -0.000034951 -0.000037035 0.000016957 0.000022891 -0.000006619 0.000004181 0.000014591 0.000001538 -0.000002353 0.000002419 0.000008273 0.000001400 -0.000004626 -0.000010284 0.000006852 -0.000011886 -0.000002311 -0.000004800 -0.000004174 0.000019808 0.000006982 0.000009834 0.000011881 0.000007440 0.000005336 -0.000004393 0.000015576 0.000000776 -0.000014504 0.000010853 0.000009934 0.000011130 -0.000006426 -0.000008339 0.000000190 0.000005403 -0.000007640 0.000003810 -0.000002000 0.000003692 -0.000009877 0.000004734 0.000006131 -0.000009581 0.000001423 0.000007347 0.000002326 0.000003061 0.000000867 182.99429999999995 AuxInfo=1/0/N:10,11,7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.2/rA:25ClClNN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000026973 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H14Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.99429999999995 0 1 AuxInfo=1/0/N:10,11,7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.2/rA:25ClClNN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18932.inp" -scrdir="/scratch/" chk=000026973-Freq.chk nprocshared=4 mem=3GB #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 000026973 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 35 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 1 1 1 1 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| 0.000100 0.000030 0.022969 0.005547 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.7087766023 154 344 154 52 52 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 0 182.99429999999995 AuxInfo=1/0/N:10,11,7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.2/rA:25ClClNN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.972480 0.000000 4.149994 4.159417 0.000000 4.675817 4.737811 1.505322 0.000000 2.794294 5.231681 1.496500 2.394467 0.000000 5.238196 2.792968 1.499189 2.415850 2.458579 0.000000 1.889808 6.541813 2.471195 2.992389 1.530652 3.798722 0.000000 6.535132 1.889806 2.485906 3.090972 3.797151 1.531009 4.915092 0.000000 5.455458 5.197034 2.384341 1.316251 3.450029 3.307136 3.653793 3.448089 0.000000 6.393927 6.199121 3.779707 2.401946 4.668438 4.567221 4.753693 4.640827 1.516173 0.000000 5.925121 5.336144 2.873371 2.537194 4.053882 3.779116 4.049889 3.514647 1.517491 2.589672 0.000000 2.947399 5.144545 2.115570 3.347055 1.104273 2.600195 2.161153 3.938392 4.370383 5.679144 4.765109 0.000000 2.968713 5.505220 2.165456 2.540846 1.111629 2.804698 2.177633 4.261284 3.774207 4.735689 4.705345 1.802961 0.000000 5.546798 2.948931 2.165163 2.531204 2.836123 1.111931 4.263731 2.179105 3.586449 4.574242 4.405812 3.102690 2.733575 0.000000 5.128914 2.957724 2.116365 3.349691 2.564221 1.104181 3.949031 2.159522 4.277833 5.604499 4.589497 2.217582 2.994810 1.798544 0.000000 2.435877 6.644176 2.748278 3.490943 2.193708 4.074114 1.099722 4.959017 3.880772 5.106726 3.847412 2.510509 3.106838 4.769200 4.137508 0.000000 2.427965 6.952250 2.801363 2.738113 2.198900 4.227044 1.099153 5.242476 3.204857 4.036853 3.785839 3.095422 2.527743 4.555584 4.619532 1.814485 0.000000 6.957785 2.424972 2.809613 2.859764 4.244967 2.202852 5.228191 1.099318 2.918796 3.878144 3.081223 4.628987 4.607798 2.545301 3.097203 5.326973 5.331499 0.000000 6.619755 2.435271 2.781016 3.622854 4.061320 2.195239 4.975677 1.099297 3.771299 5.087156 3.389207 4.072187 4.756326 3.107895 2.500812 4.775246 5.393904 1.812979 0.000000 7.423210 6.119429 4.427458 3.154430 5.511663 4.973285 5.716563 4.719649 2.168664 1.106556 2.855886 6.454950 5.615955 4.973036 6.051260 5.981255 5.074268 3.781763 5.158629 0.000000 6.345657 6.355441 3.982268 2.479628 4.668480 4.653304 4.883923 4.950853 2.163146 1.100948 3.521993 5.713295 4.474109 4.408284 5.687440 5.449557 4.134971 4.232571 5.578176 1.799699 0.000000 6.431954 7.192172 4.414351 3.131222 5.132841 5.416380 4.883476 5.539815 2.166860 1.106735 2.873330 6.172389 5.255385 5.512823 6.393371 5.161380 4.018591 4.832201 5.852362 1.777470 1.799249 0.000000 5.412060 5.045261 2.424370 2.702732 3.541507 3.361216 3.557923 3.191595 2.166567 3.517793 1.100590 4.060434 4.388407 4.201809 3.962258 3.159269 3.584954 3.113740 2.829882 3.885368 4.320725 3.817518 0.000000 6.125921 6.435091 3.737660 3.291563 4.697770 4.809511 4.343549 4.615636 2.161347 2.782715 1.105854 5.456474 5.348574 5.417445 5.578758 4.050957 3.910790 4.166415 4.421736 3.081419 3.805252 2.623382 1.808782 0.000000 6.962097 5.024533 3.537098 3.202299 4.887245 4.074890 5.074703 3.387505 2.167871 2.936929 1.107463 5.517902 5.504172 4.671723 4.921760 4.857014 4.858057 2.759237 3.225970 2.772723 3.901207 3.357236 1.797524 1.774738 0.000000 C7H14Cl2N2 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 0 182.99429999999995 AuxInfo=1/0/N:10,11,7,8,5,6,9,1,2,4,3/E:(1,2)(3,4)(5,6)(8,9)/CRV:7.3,10.2/rA:25ClClNN2CCCCC3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s1s5;s2s6;s4;s9;s9;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8769107 0.3605111 0.2750225 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= 5253 NPrTT= 25024 LenC2= 4795 LenP2D= 15666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.54D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1303.84521212107 -1303.90035637655 -0.055144255482 -1304.01510523667 -0.114748860118 -1304.01693767100 -0.001832434330 -1304.02633857491 -0.009400903908 -1304.02721853933 -0.000879964424 -1304.02728009594 -0.000061556608 -1304.02728635772 -0.000006261784 -1304.02728826576 -0.000001908037 -1304.02728850678 -0.000000241023 -1304.02728848292 0.000000023864 -1304.02728854439 -0.000000061477 -1304.02728854656 -0.000000002168 -1304.02728854681 -0.000000000245 -1304.02728854687 -0.000000000059 -1304.02728854688 -0.000000000015 -1304.02728855 16 1.299475659962e+03 -4.640668090869e+03 1.256456365759e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 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= 6.80D-15 1.28D-09 XBig12= 1.44D+02 5.17D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.80D-15 1.28D-09 XBig12= 2.65D+01 1.36D+00. 75 vectors produced by pass 2 Test12= 6.80D-15 1.28D-09 XBig12= 6.71D-02 4.65D-02. 75 vectors produced by pass 3 Test12= 6.80D-15 1.28D-09 XBig12= 2.72D-05 5.22D-04. 40 vectors produced by pass 4 Test12= 6.80D-15 1.28D-09 XBig12= 1.30D-09 3.69D-06. 3 vectors produced by pass 5 Test12= 6.80D-15 1.28D-09 XBig12= 6.90D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 343 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.712 2.413 123.507 1.428 7.731 81.984 188.929 6.681 200.730 3.726 22.059 137.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT838.800S 2017-04-30T08:42:59.000+02:00 -100.68878 -100.68540 -14.03464 -14.02623 -9.96641 -9.95887 -9.95455 -9.94100 -9.93737 -9.90816 -9.90698 -9.16742 -9.16405 -6.99317 -6.98978 -6.97959 -6.97934 -6.97624 -6.97598 -0.90435 -0.80153 -0.77457 -0.76154 -0.68823 -0.68363 -0.64843 -0.62605 -0.55892 -0.55548 -0.48512 -0.45145 -0.44591 -0.42741 -0.42532 -0.40688 -0.40170 -0.39088 -0.36588 -0.36360 -0.35992 -0.35570 -0.34163 -0.33782 -0.32920 -0.32373 -0.27358 -0.26500 -0.25699 -0.25346 -0.25046 -0.24817 -0.18012 -0.05564 -0.03597 -0.01967 0.05570 0.06927 0.08577 0.09309 0.09852 0.10937 0.11706 0.12257 0.12721 0.13779 0.13991 0.15569 0.15879 0.16369 0.16805 0.17478 0.18417 0.19871 0.20302 0.21240 0.22219 0.22956 0.23313 0.24206 0.25898 0.26933 0.28479 0.29544 0.30010 0.32329 0.32601 0.34998 0.35742 0.37177 0.39196 0.40393 0.41716 0.42591 0.43352 0.45692 0.48824 0.51043 0.54188 0.59403 0.59630 0.61464 0.63296 0.66825 0.69356 0.70506 0.71457 0.71716 0.72552 0.76819 0.79164 0.83452 0.84202 0.87408 0.87831 0.89369 0.94346 0.94642 0.95962 1.02034 1.03069 1.04729 1.04996 1.08412 1.10386 1.10999 1.12374 1.12855 1.14656 1.16692 1.18111 1.26153 1.28077 1.30799 1.40277 1.54608 5.90322 5.90555 5.90725 5.90939 5.92321 5.92942 8.65894 8.69760 22.40384 22.47199 22.52730 22.59874 22.60581 22.61884 22.62587 31.48744 31.52862 217.53216 217.57558 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 Cl N N C C C C C C C H H H H H H H H H H H H H H -0.070977 -0.068101 -0.168056 -0.089770 -0.276660 -0.285886 -0.598482 -0.588331 0.190356 -0.731524 -0.742587 0.227294 0.231326 0.235417 0.229541 0.262149 0.276320 0.267068 0.262771 0.224541 0.257941 0.226915 0.271089 0.227470 0.230175 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl N N C C C C C C C -0.070977 -0.068101 -0.168056 -0.089770 0.181960 0.179072 -0.060014 -0.058491 0.190356 -0.022126 -0.013853 0.00000 2.56407957e-01 1.27459165e+00 6.11482286e-01 1.29711879e+02 2.41259095e+00 1.23506989e+02 1.42820296e+00 7.73101514e+00 8.19835585e+01 -4.1295 -0.0029 -0.0018 -0.0013 7.3695 10.2520 33.8899 48.8129 64.2242 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 33.8325 48.7986 64.1372 72.1430 77.1390 87.4254 128.3350 163.3101 180.7439 203.5097 205.6979 234.3353 307.2558 320.9739 402.3194 437.2456 447.7919 544.3077 556.2360 681.9600 704.9231 774.6347 786.6723 805.2118 841.9359 929.1976 949.0358 974.6309 991.4574 1033.2034 1041.4857 1071.6211 1090.4883 1091.7793 1103.9903 1174.7556 1186.5307 1249.9579 1258.8645 1266.8814 1278.8304 1304.6737 1336.6610 1367.5402 1386.6930 1387.8250 1443.2380 1446.8430 1448.5476 1454.9638 1457.2408 1460.5534 1463.6847 1479.2727 1611.6492 2949.6518 2957.1830 2977.7927 2982.0706 3055.5676 3060.7191 3060.9565 3064.1874 3065.3185 3069.3030 3115.4113 3118.1544 3152.8002 3153.5268 3.3205 5.4410 4.1441 3.3213 2.4328 2.7939 1.1084 1.5613 1.5557 5.3674 4.2444 4.2226 3.1411 4.1989 2.7473 3.0416 2.6322 4.1546 4.5935 7.2532 4.8637 2.7498 1.1589 1.4297 3.7089 1.4610 1.2866 4.1789 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