Gaussian 09 GINC-KIMIK2124 CBGUSER 000023154 EM64L-G09RevD.01 28-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 200.9896999999999 0 1 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClON2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9022.inp" -scrdir="/scratch/" chk=000023154.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 000023154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 7 10 10 12 10 11 11 12 8 9 13 14 15 16 17 18 19 1.7077 1.7081 1.4243 1.3692 1.3456 1.3428 1.3456 1.3428 1.3427 1.3428 1.5211 1.5211 1.0988 1.095 1.093 1.0961 1.0943 1.0953 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 11 3 3 3 8 8 9 7 7 7 14 14 15 7 7 7 17 17 18 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 12 11 12 8 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 5 5 5 6 6 4 6 6 116.6981 113.6048 113.6039 113.3707 109.2177 109.2208 110.5388 111.8801 109.3902 106.5733 110.8978 112.8379 110.5643 107.6922 108.2578 106.3722 111.4361 110.3705 110.8955 108.6374 108.6969 106.6542 116.9499 116.8916 126.1585 116.6614 116.707 126.6316 116.6646 116.705 126.6304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 12 12 10 10 11 11 10 10 12 12 11 11 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 9 13 4 5 3 5 2 6 3 4 1 6 1 5 2 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 88.6687 -148.6825 -31.7328 150.0225 -29.9982 179.9691 -0.008 179.9663 0.015 -179.9726 0.0045 -179.9584 -0.0071 179.964 0.0127 -179.9683 -0.017 177.0222 -62.0623 56.9281 55.9786 176.8941 -64.1155 -61.875 59.0405 178.0309 179.3947 58.5965 -59.3724 -59.5636 179.6382 61.6694 59.9609 -60.8372 -178.8061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 3996 LenP2D= 13343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.48D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00485 0.00682 0.02096 0.02415 0.02435 0.02449 0.02482 0.03649 0.05199 0.05537 0.05610 0.05783 0.05790 0.05903 0.06647 0.07826 0.14621 0.15863 0.15998 0.16005 0.16065 0.16123 0.16313 0.18144 0.22164 0.24674 0.24958 0.25001 0.25004 0.25095 0.27331 0.30085 0.30388 0.31914 0.33921 0.34149 0.34167 0.34246 0.34318 0.34449 0.34779 0.34962 0.37926 0.50778 0.51619 0.53507 0.56119 0.56280 0.56749 0.59516 RFO step: Lambda=-1.91835303D-07. 1 2 3 0.00112152 0.00000104 0.00000000 0.00000043 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.40306 3.39593 2.88836 2.55077 2.59775 2.53825 2.60004 2.54780 2.55870 2.57771 2.89519 2.88643 2.08744 2.08828 2.08350 2.08606 2.08769 2.08420 2.08533 2.07785 1.99127 1.99510 1.96788 1.89157 1.81737 1.86030 1.99939 1.93088 1.95448 1.90886 1.94107 1.93065 1.88420 1.88961 1.90815 1.91101 1.93854 1.93364 1.89265 1.89366 1.89330 2.01353 2.09886 2.17075 2.03306 2.03153 2.21860 2.03863 2.02180 2.22276 1.42430 -2.72333 -0.65444 -3.13107 0.02008 -3.12950 0.00209 -3.13910 0.00217 3.12541 -0.00572 -3.13717 0.00593 3.14077 -0.00233 3.13915 -0.00212 3.08250 -1.12121 1.00277 1.06212 3.14159 -1.01762 -1.16701 0.91246 3.03644 3.11550 1.02575 -1.07973 -1.10479 3.08865 0.98317 1.11229 -0.97747 -3.08295 0.00005 0.00006 -0.00022 0.00001 0.00005 0.00004 0.00003 0.00006 -0.00002 -0.00001 0.00002 0.00007 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00016 0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00005 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00000 -0.00002 0.00001 0.00003 -0.00002 -0.00005 0.00004 -0.00011 0.00000 0.00006 0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00006 0.00003 0.00003 0.00005 -0.00005 -0.00001 0.00005 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00048 0.00045 0.00052 0.00022 0.00012 -0.00014 -0.00005 0.00011 0.00002 0.00009 -0.00001 0.00003 0.00010 -0.00005 -0.00012 -0.00003 0.00006 0.00003 0.00002 0.00008 0.00004 0.00003 0.00009 0.00004 0.00002 0.00008 -0.00010 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00016 -0.00017 -0.00018 0.00011 0.00014 -0.00039 0.00007 0.00010 0.00009 0.00006 0.00013 -0.00002 0.00002 0.00006 0.00024 -0.00003 0.00007 0.00003 -0.00004 0.00001 -0.00004 0.00000 0.00003 -0.00009 -0.00010 -0.00001 -0.00011 0.00018 0.00025 -0.00005 -0.00037 0.00016 -0.00021 -0.00002 0.00003 0.00007 0.00004 0.00010 0.00007 -0.00018 -0.00014 0.00004 0.00008 0.00014 0.00002 -0.00011 0.00009 -0.00007 0.00001 0.00006 -0.00004 -0.00001 0.00005 -0.00227 -0.00228 -0.00191 0.00117 0.00107 -0.00024 -0.00013 -0.00087 0.00056 -0.00003 -0.00014 0.00059 0.00005 -0.00024 0.00030 0.00079 -0.00064 0.00013 0.00006 0.00019 0.00000 -0.00006 0.00007 0.00015 0.00009 0.00022 -0.00070 -0.00068 -0.00065 -0.00074 -0.00072 -0.00069 -0.00116 -0.00114 -0.00111 0.00011 0.00016 -0.00055 0.00009 0.00010 0.00011 0.00007 0.00015 -0.00002 0.00001 0.00011 0.00028 -0.00005 0.00008 0.00002 -0.00005 0.00000 -0.00005 0.00000 0.00004 -0.00013 -0.00015 -0.00002 -0.00013 0.00019 0.00028 -0.00007 -0.00042 0.00020 -0.00032 -0.00002 0.00009 0.00011 0.00003 0.00011 0.00004 -0.00019 -0.00020 0.00007 0.00011 0.00019 -0.00003 -0.00012 0.00015 -0.00010 0.00002 0.00008 -0.00007 0.00000 0.00007 -0.00179 -0.00183 -0.00139 0.00139 0.00119 -0.00038 -0.00018 -0.00076 0.00058 0.00006 -0.00015 0.00062 0.00015 -0.00029 0.00017 0.00075 -0.00058 0.00016 0.00008 0.00027 0.00005 -0.00003 0.00015 0.00019 0.00011 0.00030 -0.00080 -0.00079 -0.00077 -0.00087 -0.00086 -0.00083 -0.00133 -0.00132 -0.00129 3.40318 3.39609 2.88780 2.55086 2.59786 2.53836 2.60012 2.54796 2.55869 2.57772 2.89530 2.88671 2.08739 2.08836 2.08353 2.08601 2.08769 2.08415 2.08533 2.07789 1.99114 1.99495 1.96786 1.89145 1.81756 1.86058 1.99932 1.93046 1.95468 1.90854 1.94105 1.93074 1.88431 1.88964 1.90826 1.91105 1.93835 1.93344 1.89272 1.89377 1.89348 2.01350 2.09875 2.17090 2.03297 2.03154 2.21868 2.03855 2.02180 2.22283 1.42251 -2.72516 -0.65582 -3.12968 0.02127 -3.12988 0.00191 -3.13986 0.00275 3.12547 -0.00587 -3.13656 0.00608 3.14048 -0.00216 3.13990 -0.00270 3.08266 -1.12113 1.00304 1.06216 3.14155 -1.01746 -1.16682 0.91257 3.03674 3.11470 1.02496 -1.08050 -1.10565 3.08779 0.98233 1.11096 -0.97878 -3.08424 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000033 0.003510 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.587839e-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 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 7 10 10 12 10 11 11 12 8 9 13 14 15 16 17 18 19 1.8008 1.7971 1.5285 1.3498 1.3747 1.3432 1.3759 1.3482 1.354 1.3641 1.5321 1.5274 1.1046 1.1051 1.1025 1.1039 1.1048 1.1029 1.1035 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 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 7 10 10 11 3 3 3 8 8 9 7 7 7 14 14 15 7 7 7 17 17 18 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 12 11 12 8 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 5 5 5 6 6 4 6 6 119.0523 114.0914 114.311 112.751 108.3792 104.1278 106.5872 114.5565 110.631 111.9837 109.3698 111.2151 110.6179 107.9565 108.2666 109.3291 109.493 111.0701 110.7895 108.4406 108.4989 108.4779 115.3668 120.256 124.3747 116.486 116.3978 127.1162 116.8047 115.8404 127.3548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 12 12 10 10 11 11 10 10 12 12 11 11 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 9 13 4 5 3 5 2 6 3 4 1 6 1 5 2 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 81.6064 -156.0351 -37.4964 -179.3971 1.1505 -179.3071 0.1198 -179.8572 0.1242 179.073 -0.3275 -179.7469 0.3398 179.953 -0.1336 179.8598 -0.1217 176.6143 -64.2408 57.4544 60.8549 179.9997 -58.3051 -66.8647 52.2801 173.9753 178.5053 58.7712 -61.8639 -63.2995 176.9664 56.3313 63.7293 -56.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.9896999999999 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6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 0.74385 1.22399 0.97494 1.00899 1.10420 0.89087 1.80399 1.78354 1.80078 0.22632 0.22796 0.22727 0.94947 0.68862 0.90030 0.91940 0.50863 0.91545 0.74385 1.22399 0.97493 1.00909 1.10429 0.89221 1.79224 1.79504 1.80096 0.22724 0.22704 0.22726 0.79989 0.83539 0.90250 0.67943 0.73928 0.91843 1.13227 0.85939 0.94711 0.87772 0.98464 1.25517 1.22204 0.12476 0.38053 0.40564 1.15971 0.83030 0.89252 0.70976 0.92197 1.14509 0.88630 -0.16103 0.25460 0.26804 1.15968 0.83031 0.88977 0.69782 1.05321 1.01782 0.89595 0.08848 0.06088 0.29603 1.15972 0.83032 0.89202 0.69719 1.12865 0.93449 0.89032 0.19476 -0.12516 0.27562 1.17438 0.81411 0.75114 0.50428 0.80872 0.86009 0.90552 0.01285 0.03197 0.10101 1.17419 0.81431 0.72731 0.67704 0.93698 0.90420 0.89848 0.22433 0.17849 0.17109 1.17420 0.81427 0.72666 0.68965 0.89130 0.91022 0.93309 0.15558 0.17663 0.22346 1.17435 0.81422 0.79303 0.22542 0.85109 0.89349 0.79720 -0.03134 0.20046 0.17960 1.17432 0.81424 0.78664 0.44826 0.90646 0.87574 0.80414 0.23887 0.01327 0.21325 1.17432 0.81423 0.78397 0.45252 0.88929 0.89068 0.80616 0.13240 0.14526 0.21908 0.51949 0.26486 0.51280 0.27360 0.51150 0.21527 0.51147 0.26702 0.51122 0.27239 0.51280 0.25337 0.51154 0.26044 -2.6553 0.9929 0.7772 2.9395 -81.6517 -89.5815 -81.2933 -1.9160 -2.5881 -1.3875 2.5238 -5.4060 2.8822 -1.9160 -2.5881 -1.3875 -110.7817 -8.9716 -6.4973 -18.9829 -14.6120 0.6780 -22.2908 -7.1365 0.3186 0.0031 -2700.8420 -1311.0602 -159.7669 -5.9800 -28.4372 44.5618 -6.4389 -3.7685 -4.6891 -659.4068 -473.6062 -246.5776 0.1274 -2.1371 13.9033 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9896999999999 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClON2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.371044 0.000000 5.051613 4.986309 0.000000 4.509541 2.685240 2.302516 0.000000 2.688185 4.498239 2.363594 2.432805 0.000000 2.691556 2.688295 4.086305 2.426555 2.419558 0.000000 5.239251 6.387705 1.528454 3.719523 2.789325 5.039063 0.000000 5.406626 6.922473 2.481954 4.372233 3.259582 5.460804 1.532067 0.000000 6.663072 7.328328 2.410168 4.667986 4.193627 6.316685 1.527433 2.573976 0.000000 3.949507 3.942435 1.349810 1.374671 1.375883 2.737284 2.482316 3.180919 3.649339 0.000000 1.800823 3.917673 3.542809 2.708724 1.348240 1.354008 4.136379 4.503539 5.519159 2.288709 0.000000 3.928944 1.797050 3.498298 1.343183 2.701296 1.364064 4.762907 5.301974 5.857117 2.280628 2.263303 0.000000 4.578822 6.483620 2.126110 3.934542 2.436151 4.789604 1.104625 2.181749 2.194644 2.603320 3.724923 4.765535 0.000000 5.936858 7.982207 3.446249 5.425104 4.063774 6.366783 2.165976 1.105071 2.832688 4.173483 5.292154 6.320319 2.557861 0.000000 4.569925 6.505377 2.772539 4.154494 2.740672 4.811962 2.187545 1.102543 3.525035 2.985667 3.811857 4.851393 2.491704 1.785505 0.000000 6.206105 6.998889 2.707766 4.509651 3.944981 5.903454 2.181031 1.103894 2.832001 3.550385 5.132599 5.541067 3.097850 1.790106 1.799968 0.000000 7.116525 8.341243 3.393650 5.669231 4.856249 7.124982 2.163264 2.852595 1.104757 4.545771 6.191985 6.799194 2.554151 2.665358 3.848307 3.221960 0.000000 6.828521 7.186510 2.636413 4.636737 4.387800 6.326527 2.181911 3.524517 1.102909 3.764899 5.629516 5.807408 2.528481 3.846254 4.354710 3.827315 1.791016 0.000000 7.361601 7.437118 2.659550 4.828478 4.776545 6.741111 2.178830 2.818575 1.103511 4.004503 6.078791 6.110547 3.108775 3.168844 3.831529 2.628105 1.792160 1.790425 0.000000 0.8283136 0.4475758 0.3050051 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= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4465 NPrTT= 22007 LenC2= 3970 LenP2D= 13192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1391.34002927981 -1391.33579022753 0.004239052281 -1391.59842746455 -0.262637237023 -1391.59861219678 -0.000184732226 -1391.62214580209 -0.023533605311 -1391.62535129798 -0.003205495895 -1391.62543013806 -0.000078840080 -1391.62544215890 -0.000012020834 -1391.62550554665 -0.000063387752 -1391.62550492432 0.000000622334 -1391.62550573700 -0.000000812680 -1391.62550587835 -0.000000141355 -1391.62550590549 -0.000000027138 -1391.62550590577 -0.000000000284 -1391.62550590584 -0.000000000070 -1391.62550590586 -0.000000000015 -1391.62550591 16 1.387912921760e+03 -5.037733077858e+03 1.382355123387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.04467258e+00 3.90647284e-01 3.05785741e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.008484370 0.042127259 0.003912371 0.031484906 -0.027307864 0.000943841 0.034559076 -0.032478616 -0.003810464 -0.000123634 -0.012566784 -0.003528595 0.003956837 0.014593849 0.004196157 0.011564605 0.006993956 0.001582092 -0.036275648 0.030786923 0.012208742 -0.004078760 0.007528301 -0.007572632 0.002870349 -0.012841095 -0.003859404 -0.028043179 -0.010150977 -0.006054168 -0.006079124 -0.015807345 -0.000571115 -0.017420378 0.005098728 -0.003138203 0.007723808 0.003937813 0.002517747 -0.005350601 0.002323712 0.002726917 0.005723569 0.002643065 0.002452492 -0.004412423 -0.004639772 -0.003847448 -0.002570539 0.005012037 0.001895562 0.001443463 -0.003811346 0.005231709 -0.003456697 -0.001441845 -0.005285601 0.042127259 0.013951849 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1391.64587532435 -1391.64595443530 -0.000079110951 -1391.64595432437 0.000000110932 -1391.64612259973 -0.000168275358 -1391.64612233779 0.000000261940 -1391.64612273381 -0.000000396017 -1391.64612291496 -0.000000181149 -1391.64612294056 -0.000000025605 -1391.64612294086 -0.000000000302 -1391.64612294105 -0.000000000185 -1391.64612294103 0.000000000012 -1391.64612294103 0.000000000003 -1391.64612294 12 1.387075296312e+03 -4.996459970126e+03 1.362367708363e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943063. IVT= 88188 IEndB= 88188 NGot= 4160749568 MDV= 4096527906 LenX= 4096527906 LenY= 4096504965 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.733287 -100.729933 -18.838423 -14.056319 -14.055512 -14.052940 -10.074636 -10.063502 -10.061281 -9.988770 -9.908919 -9.908707 -9.212255 -9.208897 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-0.00049 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 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 0.74386 1.22397 0.97520 1.00939 1.10283 0.90282 1.80333 1.78345 1.80012 0.22679 0.22859 0.22765 0.93618 0.67944 0.88802 0.93245 0.57567 0.91779 0.74387 1.22397 0.97519 1.00945 1.10313 0.90330 1.79164 1.79505 1.80020 0.22777 0.22753 0.22762 0.78610 0.82930 0.88918 0.71505 0.78284 0.91765 1.13239 0.85926 0.95525 0.89178 0.98101 1.19792 1.24064 0.14054 0.36871 0.43229 1.15975 0.83029 0.89256 0.72433 0.91546 1.11858 0.90117 -0.15228 0.26064 0.27199 1.15970 0.83035 0.88625 0.71316 1.04153 0.99476 0.91335 0.08062 0.08680 0.30097 1.15978 0.83029 0.89387 0.71774 1.12249 0.91807 0.88851 0.19936 -0.09780 0.24746 1.17456 0.81401 0.75617 0.54717 0.74863 0.83277 0.92777 0.02439 0.05110 0.09813 1.17422 0.81434 0.72677 0.68674 0.93122 0.91422 0.87813 0.22059 0.19371 0.14145 1.17422 0.81432 0.72579 0.69753 0.88746 0.90426 0.93144 0.15383 0.16900 0.22150 1.17441 0.81426 0.79468 0.22770 0.84745 0.87178 0.79841 -0.04211 0.19772 0.17907 1.17443 0.81428 0.77846 0.48986 0.89032 0.84101 0.79460 0.23062 0.02519 0.20149 1.17443 0.81427 0.77615 0.49556 0.86932 0.86157 0.79464 0.13180 0.15122 0.20821 0.51308 0.24270 0.50670 0.27088 0.50844 0.23976 0.50699 0.26284 0.50676 0.27978 0.50834 0.25344 0.50752 0.26057 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N N C C C C C C H H H H H H H 0.042450 0.051162 -0.199800 0.077513 -0.007500 0.120228 0.025297 -0.681399 -0.679336 0.136622 -0.240257 -0.277168 0.244213 0.222423 0.251793 0.230164 0.213458 0.238226 0.231912 0.00000 -1.71209831e+00 3.94024635e-01 1.91450707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3517 1.0015 0.4866 4.4919 -79.9733 -90.7464 -81.8401 -2.4124 -0.9273 -2.5905 4.2134 -6.5598 2.3465 -2.4124 -0.9273 -2.5905 -141.2658 -12.8518 -7.7905 -26.9947 -12.1165 0.4900 -27.5653 -8.2382 -0.9931 0.4925 -2799.9961 -1293.6441 -275.5466 -23.2410 46.2643 26.7330 -128.9253 66.6496 -131.5021 -677.4561 -512.1834 -260.3290 -38.2001 23.5113 10.8467 0 -1391.6461229 3.69E-9 6.185E-5 3.1325241,-4.8770718,1.7445477,-1.7935287,-0.6893952,-1.9260062 C01 [X(C6H7Cl2N3O1)] -1.7120983 0.3940246 0.1914507 @ 0.000003735 0.000047509 0.000016118 0.000044383 -0.000044840 -0.000004611 -0.000168306 0.000147071 0.000067136 -0.000002188 -0.000100016 -0.000031721 -0.000103394 0.000063298 0.000009165 0.000010713 0.000011136 0.000005115 0.000218545 -0.000157211 0.000017773 0.000034318 -0.000004318 -0.000077968 -0.000098761 -0.000069910 0.000026898 0.000029027 0.000005975 0.000010237 0.000064259 -0.000099860 -0.000008415 -0.000036557 0.000113048 -0.000008884 -0.000022737 0.000027743 -0.000039993 -0.000017037 0.000002583 0.000027365 0.000015120 0.000002533 0.000004767 0.000002047 0.000013429 0.000013989 0.000003600 0.000002754 0.000005725 0.000013614 0.000019291 -0.000014522 0.000009618 0.000019786 -0.000018176 200.9896999999999 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClON2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000023154 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7Cl2N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.9896999999999 0 1 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClON2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10002.inp" -scrdir="/scratch/" chk=000023154-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 000023154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000440 0.000089 0.014948 0.005067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.026604e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.3708193564 150 340 150 53 53 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9896999999999 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClON2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.371044 0.000000 5.051613 4.986309 0.000000 4.509540 2.685240 2.302516 0.000000 2.688184 4.498239 2.363595 2.432805 0.000000 2.691556 2.688295 4.086305 2.426554 2.419557 0.000000 5.239252 6.387705 1.528454 3.719524 2.789326 5.039063 0.000000 5.406626 6.922473 2.481954 4.372233 3.259583 5.460804 1.532067 0.000000 6.663071 7.328328 2.410168 4.667987 4.193627 6.316686 1.527432 2.573975 0.000000 3.949507 3.942435 1.349810 1.374672 1.375883 2.737285 2.482316 3.180918 3.649339 0.000000 1.800823 3.917674 3.542809 2.708724 1.348239 1.354009 4.136379 4.503539 5.519158 2.288709 0.000000 3.928944 1.797051 3.498298 1.343183 2.701296 1.364063 4.762907 5.301974 5.857117 2.280628 2.263303 0.000000 4.578821 6.483620 2.126109 3.934541 2.436151 4.789604 1.104626 2.181748 2.194644 2.603319 3.724922 4.765533 0.000000 5.936858 7.982207 3.446249 5.425104 4.063775 6.366783 2.165976 1.105071 2.832688 4.173483 5.292154 6.320319 2.557861 0.000000 4.569925 6.505377 2.772539 4.154494 2.740672 4.811961 2.187545 1.102543 3.525035 2.985667 3.811856 4.851392 2.491704 1.785506 0.000000 6.206105 6.998890 2.707766 4.509651 3.944981 5.903454 2.181031 1.103894 2.832001 3.550384 5.132599 5.541067 3.097850 1.790105 1.799968 0.000000 7.116525 8.341244 3.393651 5.669232 4.856250 7.124983 2.163264 2.852595 1.104757 4.545771 6.191985 6.799195 2.554151 2.665359 3.848308 3.221960 0.000000 6.828520 7.186510 2.636413 4.636737 4.387800 6.326527 2.181910 3.524516 1.102909 3.764899 5.629516 5.807407 2.528481 3.846254 4.354710 3.827314 1.791016 0.000000 7.361601 7.437118 2.659550 4.828478 4.776545 6.741111 2.178830 2.818575 1.103511 4.004502 6.078791 6.110546 3.108775 3.168844 3.831528 2.628105 1.792161 1.790424 0.000000 C6H7Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.9896999999999 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClON2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.8283136 0.4475757 0.3050050 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= 4465 NPrTT= 22007 LenC2= 3970 LenP2D= 13192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.66D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 143 143 143 143 143 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1391.37809759045 -1391.35296656420 0.025131026247 -1391.61711205924 -0.264145495034 -1391.62037735369 -0.003265294452 -1391.64231862256 -0.021941268868 -1391.64590559034 -0.003586967785 -1391.64600568408 -0.000100093740 -1391.64605248570 -0.000046801618 -1391.64605511546 -0.000002629757 -1391.64609458338 -0.000039467926 -1391.64609472207 -0.000000138684 -1391.64609450651 0.000000215556 -1391.64609485881 -0.000000352292 -1391.64609486725 -0.000000008448 -1391.64609486743 -0.000000000175 -1391.64609486749 -0.000000000059 -1391.64609486751 -0.000000000026 -1391.64609487 17 1.387075437063e+03 -4.996460112802e+03 1.362367761514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943307. IVT= 88432 IEndB= 88432 NGot= 4160749568 MDV= 4096527662 LenX= 4096527662 LenY= 4096504721 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= 11325 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749224 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65860762. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.57D-15 1.67D-09 XBig12= 2.60D+02 9.76D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.57D-15 1.67D-09 XBig12= 1.39D+02 2.23D+00. 57 vectors produced by pass 2 Test12= 8.57D-15 1.67D-09 XBig12= 8.45D-01 1.86D-01. 57 vectors produced by pass 3 Test12= 8.57D-15 1.67D-09 XBig12= 1.57D-03 6.54D-03. 41 vectors produced by pass 4 Test12= 8.57D-15 1.67D-09 XBig12= 3.92D-07 5.91D-05. 13 vectors produced by pass 5 Test12= 8.57D-15 1.67D-09 XBig12= 5.11D-11 9.13D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.67D-09 XBig12= 1.80D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 284 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.613 4.855 126.931 -1.438 -0.878 59.397 263.200 5.258 252.942 -4.662 -5.930 87.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT445.700S 2017-04-28T03:46:23.000+02:00 -100.73329 -100.72993 -18.83842 -14.05631 -14.05551 -14.05294 -10.07463 -10.06350 -10.06128 -9.98877 -9.90892 -9.90871 -9.21226 -9.20890 -7.03840 -7.03508 -7.02482 -7.02297 -7.02149 -7.01953 -1.04008 -0.98662 -0.89429 -0.87382 -0.79822 -0.79437 -0.74824 -0.64970 -0.64060 -0.63197 -0.57635 -0.54908 -0.50952 -0.46869 -0.45477 -0.43138 -0.42173 -0.40869 -0.37775 -0.37230 -0.36990 -0.36318 -0.35106 -0.34429 -0.33322 -0.31633 -0.29904 -0.29267 -0.29075 -0.28321 -0.27192 -0.25987 -0.25540 -0.11421 -0.10281 -0.05118 -0.01574 0.02300 0.02649 0.07145 0.09455 0.10063 0.12331 0.12747 0.14346 0.15679 0.16094 0.16877 0.17140 0.17804 0.19306 0.19466 0.21128 0.22924 0.24377 0.25662 0.26341 0.27202 0.29104 0.30282 0.31238 0.31617 0.32397 0.33065 0.34751 0.36003 0.36729 0.36983 0.38583 0.42635 0.44984 0.46191 0.50351 0.52093 0.53700 0.54489 0.56118 0.57243 0.59253 0.60819 0.65450 0.68280 0.68772 0.69530 0.70453 0.70908 0.72332 0.74638 0.77740 0.79466 0.81294 0.82556 0.85173 0.92861 0.93441 0.95779 0.99551 1.02191 1.04737 1.08377 1.10305 1.11223 1.12705 1.18971 1.24105 1.25772 1.32406 1.34708 1.40647 1.73215 5.84305 5.85600 5.86356 5.87297 5.87743 5.88425 8.73457 8.86196 22.33786 22.38043 22.38183 22.46480 22.60396 22.61609 31.43124 31.45859 31.48326 41.50048 217.62896 217.77612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N N C C C C C C H H H H H H H 0.042467 0.051143 -0.199824 0.077469 -0.007550 0.120172 0.025461 -0.681518 -0.679301 0.136647 -0.240240 -0.277061 0.244162 0.222439 0.251789 0.230180 0.213455 0.238212 0.231898 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O N N N C C C C C C 0.042467 0.051143 -0.199824 0.077469 -0.007550 0.120172 0.269622 0.022890 0.004264 0.136647 -0.240240 -0.277061 0.00000 1.73887394e+00 3.15707778e-01 -1.12162263e-02 1.51612598e+02 4.85473433e+00 1.26931339e+02 -1.43775980e+00 -8.77766324e-01 5.93966895e+01 -10.4812 -7.1432 -6.7367 -0.0029 -0.0023 -0.0012 43.1839 57.6638 106.3540 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 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 43.0223 57.6461 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