Gaussian 09 GINC-KIMIK2026 CBGUSER 000227067 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.90429999999992 0 1 AuxInfo=1/0/N:10,13,8,9,12,11,7,6,4,3,2,1,5/CRV:2.2,5.3,6.3,13.1/rA:18ClClClClN1CCCCCC3C3C2HHHHH/rB:;;;;s1;s2;s6s7;s6;s7s9;s3s6;s4s7s11;s5s9;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15329.inp" -scrdir="/scratch/" chk=000227067.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 0 0 0 0 0 0 0 0 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 (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 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 6 7 11 12 13 8 9 11 8 10 12 14 15 10 13 16 17 18 12 1.748 1.7446 1.6926 1.6922 1.1601 1.5406 1.5569 1.5116 1.5372 1.5499 1.5073 1.099 1.0974 1.5633 1.4687 1.0983 1.0965 1.0972 1.3376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 8 8 9 2 2 2 8 8 10 6 6 6 7 7 14 6 6 6 10 10 13 7 7 7 9 9 17 3 3 6 4 4 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 8 9 11 9 11 11 8 10 12 10 12 12 7 14 15 14 15 15 10 13 16 13 16 16 9 17 18 17 18 18 6 12 12 7 11 11 112.9627 115.3033 117.1383 100.1939 98.3043 110.3635 113.6437 115.0363 117.2809 101.284 98.7837 108.534 93.248 113.779 113.4615 113.7545 113.4002 108.6891 102.264 113.8911 110.3224 112.5088 108.4723 109.1336 102.7502 112.2951 111.1377 113.4421 109.1733 107.9977 124.299 128.2153 107.3506 124.3486 128.225 107.318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 5 5 13 13 9 9 3 3 -1 -2 180.0023 estimate D2E/DX2|estimate D2E/DX2 179.9886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 2 2 2 10 10 10 12 12 12 2 2 2 8 8 8 12 12 12 2 2 8 8 10 10 6 6 6 13 13 13 16 16 16 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 7 14 15 7 14 15 7 14 15 10 13 16 10 13 16 10 13 16 3 12 3 12 3 12 6 14 15 6 14 15 6 14 15 9 17 18 9 17 18 9 17 18 4 11 4 11 4 11 7 17 18 7 17 18 7 17 18 4 7 4 7 177.6035 59.835 -65.121 -59.1784 -176.9468 58.0971 53.3753 -64.3932 170.6508 160.413 -77.9344 45.1816 38.8479 160.5005 -76.3835 -64.0535 57.5991 -179.2849 27.0374 -156.8906 148.226 -35.702 -107.5949 68.4771 -178.2322 -60.4433 64.4408 57.8204 175.6093 -59.5066 -53.2068 64.5821 -170.5338 -157.8526 79.8971 -41.2047 -34.8581 -157.1083 81.7899 68.5053 -53.7449 -174.8467 -26.3396 157.1775 -148.7704 34.7466 106.1222 -70.3607 -2.4907 118.9811 -120.533 -125.0869 -3.6151 116.8708 114.0821 -124.446 -3.9601 0.2372 176.5407 -175.6324 0.6711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 5460 NPrTT= 25935 LenC2= 4877 LenP2D= 15720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.10D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00447 0.01339 0.01684 0.01765 0.02000 0.02638 0.03735 0.04695 0.04889 0.05156 0.05363 0.05409 0.05652 0.05955 0.06384 0.06608 0.06724 0.07153 0.07920 0.08177 0.08404 0.08676 0.09839 0.12086 0.12444 0.14280 0.19350 0.20212 0.23869 0.24042 0.24250 0.25140 0.25738 0.26113 0.28072 0.28965 0.29025 0.30967 0.33647 0.33875 0.33976 0.33998 0.34065 0.34425 0.35967 0.36812 0.53092 1.25041 RFO step: Lambda=-1.16816064D-06. 1 2 3 0.00097533 0.00000134 0.00000000 0.00000170 0.00000101 0.00000101 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 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.49275 3.50137 3.34912 3.35353 2.25328 2.93862 3.00857 2.89296 2.93641 2.96701 2.89559 2.07598 2.08309 2.99798 2.77392 2.08899 2.07886 2.08210 2.57610 2.02285 1.97552 2.02833 1.75163 1.76104 1.89365 2.02075 1.97713 2.02054 1.78114 1.75714 1.87957 1.60954 1.96530 1.97935 1.97529 1.97642 1.93810 1.77958 2.00275 1.87585 1.99056 1.92166 1.88878 1.77829 1.95018 1.92596 1.96877 1.93521 1.90324 2.17625 2.23861 1.85794 2.17166 2.23389 1.86459 3.16736 3.12858 3.11156 1.08210 -1.13733 -1.03777 -3.06723 0.99652 0.90524 -1.12423 2.93953 2.84665 -1.27569 0.82575 0.67977 2.84061 -1.34113 -1.15807 1.00278 3.10422 0.47796 -2.80727 2.68063 -0.60460 -1.77126 1.22670 -3.09478 -1.07395 1.15159 1.03291 3.05374 -1.00390 -0.90237 1.11846 -2.93918 -2.81544 1.36142 -0.75926 -0.63080 -2.73713 1.42537 1.21022 -0.89611 -3.01679 -0.50540 2.79735 -2.69795 0.60480 1.72736 -1.25308 -0.03122 2.06208 -2.08073 -2.20024 -0.10694 2.03343 1.95598 -2.23390 -0.09353 0.01816 2.99101 -2.97296 -0.00012 -0.00003 0.00003 -0.00014 -0.00013 0.00054 0.00015 0.00010 0.00011 0.00024 0.00009 0.00009 0.00010 0.00011 0.00008 0.00008 0.00002 0.00009 0.00008 0.00017 -0.00003 0.00001 -0.00001 0.00005 0.00005 -0.00005 -0.00003 0.00000 -0.00004 0.00005 0.00006 -0.00003 -0.00009 0.00001 0.00001 0.00005 0.00004 -0.00003 0.00001 0.00003 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00005 -0.00005 0.00000 0.00008 -0.00004 -0.00005 -0.00013 0.00021 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00004 0.00000 0.00002 0.00005 0.00001 0.00003 -0.00002 -0.00005 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00005 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00007 0.00008 0.00006 0.00000 0.00002 0.00001 0.00003 -0.00007 -0.00004 -0.00001 0.00004 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00005 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00006 -0.00023 0.00036 0.00031 0.00029 0.00018 0.00012 0.00044 0.00023 0.00037 0.00053 0.00012 0.00013 -0.00009 0.00019 0.00007 0.00009 0.00014 -0.00001 0.00029 -0.00001 -0.00035 0.00047 0.00025 -0.00056 0.00028 -0.00009 -0.00028 0.00024 0.00016 -0.00026 -0.00027 -0.00008 0.00002 0.00010 0.00004 0.00013 0.00001 0.00006 0.00004 0.00001 0.00011 -0.00021 -0.00009 0.00019 -0.00002 -0.00019 0.00009 0.00001 -0.00005 0.00003 -0.00011 -0.00004 -0.00001 -0.00007 -0.00064 0.00035 -0.00008 -0.00005 -0.00017 0.00039 0.00042 0.00030 0.00000 0.00003 -0.00009 0.00027 0.00032 0.00013 -0.00038 -0.00033 -0.00052 -0.00068 -0.00064 -0.00083 0.00055 -0.00035 0.00089 0.00000 0.00135 0.00045 0.00006 -0.00014 0.00016 -0.00017 -0.00037 -0.00007 -0.00001 -0.00020 0.00009 -0.00079 -0.00061 -0.00073 -0.00032 -0.00014 -0.00027 -0.00014 0.00004 -0.00009 -0.00021 0.00047 -0.00052 0.00016 -0.00077 -0.00009 0.00044 0.00052 0.00047 0.00035 0.00044 0.00038 0.00053 0.00062 0.00056 -0.00034 -0.00106 0.00061 -0.00011 -0.00005 0.00037 -0.00083 -0.00073 0.00006 0.00019 0.00024 -0.00005 0.00053 -0.00015 -0.00043 0.00013 0.00015 0.00041 -0.00005 -0.00003 0.00015 0.00005 0.00038 -0.00037 -0.00003 0.00017 -0.00017 -0.00001 0.00040 -0.00046 0.00000 -0.00001 0.00039 0.00026 -0.00012 -0.00031 -0.00020 -0.00001 0.00040 0.00037 -0.00023 -0.00012 -0.00018 0.00048 -0.00029 -0.00008 0.00021 -0.00009 0.00060 -0.00021 -0.00011 -0.00007 -0.00011 0.00017 -0.00035 0.00015 0.00038 -0.00014 -0.00028 -0.00116 0.00278 -0.00005 -0.00030 0.00020 -0.00041 -0.00065 -0.00015 -0.00003 -0.00028 0.00022 0.00059 0.00004 0.00054 0.00116 0.00062 0.00111 0.00114 0.00059 0.00109 0.00046 0.00025 0.00007 -0.00014 -0.00001 -0.00022 -0.00014 -0.00041 -0.00006 -0.00016 -0.00043 -0.00008 -0.00022 -0.00049 -0.00015 0.00114 0.00103 0.00092 0.00084 0.00074 0.00062 0.00124 0.00114 0.00102 -0.00048 -0.00023 -0.00010 0.00016 -0.00059 -0.00033 -0.00116 -0.00055 -0.00083 -0.00069 -0.00009 -0.00037 -0.00069 -0.00009 -0.00037 0.00001 -0.00020 0.00017 -0.00004 -0.00011 0.00013 -0.00047 -0.00042 0.00035 0.00038 0.00036 0.00039 0.00076 0.00022 0.00010 0.00026 0.00028 0.00033 0.00014 0.00004 0.00023 0.00019 0.00037 -0.00008 -0.00004 -0.00018 0.00030 0.00024 -0.00016 -0.00017 -0.00008 -0.00028 0.00063 0.00042 -0.00038 -0.00057 -0.00027 0.00000 0.00050 0.00040 -0.00010 -0.00011 -0.00011 0.00052 -0.00029 0.00004 0.00000 -0.00018 0.00079 -0.00024 -0.00030 0.00003 -0.00010 0.00012 -0.00032 0.00004 0.00034 -0.00014 -0.00035 -0.00180 0.00313 -0.00014 -0.00034 0.00003 -0.00002 -0.00023 0.00014 -0.00004 -0.00024 0.00013 0.00086 0.00036 0.00066 0.00079 0.00029 0.00059 0.00045 -0.00005 0.00026 0.00100 -0.00010 0.00097 -0.00014 0.00134 0.00024 -0.00008 -0.00055 0.00010 -0.00033 -0.00080 -0.00015 -0.00023 -0.00070 -0.00005 0.00035 0.00042 0.00018 0.00052 0.00059 0.00035 0.00110 0.00118 0.00093 -0.00069 0.00024 -0.00062 0.00032 -0.00136 -0.00042 -0.00072 -0.00003 -0.00036 -0.00034 0.00035 0.00001 -0.00016 0.00052 0.00019 -0.00033 -0.00126 0.00077 -0.00015 3.49264 3.50150 3.34866 3.35311 2.25363 2.93899 3.00893 2.89335 2.93717 2.96723 2.89568 2.07624 2.08337 2.99830 2.77406 2.08903 2.07909 2.08229 2.57647 2.02277 1.97549 2.02815 1.75193 1.76128 1.89350 2.02057 1.97705 2.02026 1.78177 1.75756 1.87919 1.60896 1.96503 1.97935 1.97579 1.97682 1.93800 1.77947 2.00263 1.87638 1.99028 1.92169 1.88878 1.77811 1.95097 1.92572 1.96848 1.93524 1.90314 2.17637 2.23829 1.85798 2.17200 2.23375 1.86424 3.16556 3.13170 3.11142 1.08175 -1.13731 -1.03779 -3.06746 0.99667 0.90520 -1.12447 2.93965 2.84751 -1.27534 0.82642 0.68056 2.84090 -1.34053 -1.15761 1.00273 3.10448 0.47896 -2.80738 2.68160 -0.60473 -1.76991 1.22694 -3.09486 -1.07450 1.15169 1.03258 3.05294 -1.00405 -0.90260 1.11777 -2.93923 -2.81509 1.36184 -0.75908 -0.63029 -2.73654 1.42572 1.21132 -0.89493 -3.01586 -0.50609 2.79760 -2.69857 0.60512 1.72600 -1.25350 -0.03194 2.06205 -2.08110 -2.20058 -0.10659 2.03344 1.95582 -2.23338 -0.09334 0.01783 2.98975 -2.97219 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000545 0.000077 0.004973 0.000975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.331792e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 6 7 11 12 13 8 9 11 8 10 12 14 15 10 13 16 17 18 12 1.8483 1.8528 1.7723 1.7746 1.1924 1.555 1.5921 1.5309 1.5539 1.5701 1.5323 1.0986 1.1023 1.5865 1.4679 1.1054 1.1001 1.1018 1.3632 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 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 1 1 1 8 8 9 2 2 2 8 8 10 6 6 6 7 7 14 6 6 6 10 10 13 7 7 7 9 9 17 3 3 6 4 4 7 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 8 9 11 9 11 11 8 10 12 10 12 12 7 14 15 14 15 15 10 13 16 13 16 16 9 17 18 17 18 18 6 12 12 7 11 11 115.9008 113.1892 116.215 100.3611 100.9003 108.4984 115.7802 113.2815 115.7683 102.0516 100.6767 107.6916 92.2196 112.6035 113.4081 113.1758 113.2403 111.045 101.9624 114.7489 107.4784 114.0509 110.1028 108.2192 101.8884 111.7368 110.3492 112.8024 110.8796 109.0476 124.69 128.2629 106.452 124.4267 127.9923 106.8333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A37 5 13 9 3 -1 181.4761 -DE/DX|=|-0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 1 1 1 9 9 9 11 11 11 1 1 1 8 8 8 11 11 11 1 1 8 8 9 9 2 2 2 10 10 10 12 12 12 2 2 2 8 8 8 12 12 12 2 2 8 8 10 10 6 6 6 13 13 13 16 16 16 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 7 14 15 7 14 15 7 14 15 10 13 16 10 13 16 10 13 16 3 12 3 12 3 12 6 14 15 6 14 15 6 14 15 9 17 18 9 17 18 9 17 18 4 11 4 11 4 11 7 17 18 7 17 18 7 17 18 4 7 4 178.2793 61.9995 -65.1643 -59.4598 -175.7395 57.0966 51.8662 -64.4136 168.4226 163.101 -73.0919 47.3121 38.948 162.7551 -76.8408 -66.3522 57.4548 177.8589 27.385 -160.8449 153.5889 -34.6409 -101.4855 70.2846 -177.3179 -61.5329 65.9814 59.1814 174.9665 -57.5192 -51.702 64.0831 -168.4027 -161.3126 78.0037 -43.5026 -36.1423 -156.8261 81.6677 69.3405 -51.3433 -172.8495 -28.9572 160.2766 -154.5811 34.6526 98.9702 -71.796 -1.7887 118.1486 -119.2173 -126.0644 -6.1271 116.5069 112.0697 -127.993 -5.359 1.0404 171.372 -170.3383 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97470 1.00943 1.08829 0.92486 1.79532 1.80267 1.79070 0.22755 0.22689 0.22804 0.83329 0.92765 0.77370 0.76578 0.91377 0.67720 0.74382 1.22403 0.97465 1.00941 1.08755 0.92518 1.78472 1.80091 1.80321 0.22839 0.22712 0.22706 0.69916 0.90436 0.93203 0.53413 0.88835 0.94838 0.74383 1.22401 0.97492 1.00865 1.09884 0.91278 1.79839 1.78733 1.80275 0.22687 0.22784 0.22679 0.87725 0.73582 0.92951 0.81148 0.59389 0.91238 0.74383 1.22402 0.97483 1.00876 1.09894 0.90669 1.79639 1.79747 1.79469 0.22713 0.22698 0.22748 0.85099 0.86533 0.82646 0.77275 0.78975 0.76259 1.16039 0.82962 0.95125 0.73649 0.95210 0.84065 0.94179 0.17249 0.19877 0.18243 1.17437 0.81380 0.71368 0.74220 0.85739 0.88948 0.83078 0.09201 0.06924 0.07715 1.17435 0.81384 0.71426 0.71901 0.79910 0.88338 0.90504 0.03831 0.07330 0.10424 1.17434 0.81400 0.73015 0.60924 0.83345 0.94427 0.87632 0.07540 0.32102 0.09320 1.17429 0.81404 0.72734 0.57650 0.87118 0.90426 0.87218 0.02429 0.08719 0.02497 1.17430 0.81411 0.72614 0.64110 0.80980 0.91810 0.93278 0.04247 0.19938 0.20827 1.17428 0.81391 0.73783 0.57638 0.89678 0.82640 0.89737 0.00674 -0.01909 0.15700 1.17429 0.81390 0.74002 0.55645 0.89620 0.86767 0.85546 0.02050 0.00254 0.11705 1.17457 0.81367 0.78148 0.32167 0.87539 0.80991 0.86330 0.17840 0.21208 0.17749 0.51069 0.17473 0.51533 0.21873 0.51007 0.17873 0.51320 0.20907 0.51400 0.21229 -2.2097 2.4952 -1.9608 3.8670 -116.2664 -97.1029 -105.0823 1.7726 -4.7491 -1.1388 -10.1159 9.0477 1.0682 1.7726 -4.7491 -1.1388 33.8251 66.2007 16.8075 24.7177 12.8803 -14.5481 -1.5245 19.9698 8.0467 -1.9064 -2087.9865 -1171.2100 -949.7267 59.0460 58.3662 56.8579 22.3993 104.6317 28.3056 -523.3664 -525.2001 -355.0816 -0.8414 39.5706 18.5565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.90429999999992 AuxInfo=1/0/N:10,13,8,9,12,11,7,6,4,3,2,1,5/CRV:2.2,5.3,6.3,13.1/rA:18ClClClClN1CCCCCC3C3C2HHHHH/rB:;;;;s1;s2;s6s7;s6;s7s9;s3s6;s4s7s11;s5s9;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.710730 0.000000 3.441630 5.666771 0.000000 5.668159 3.437335 3.553205 0.000000 4.277341 6.307772 3.995841 5.389598 0.000000 1.848285 4.029114 2.927953 4.062920 3.640647 0.000000 4.025548 1.852845 4.069263 2.927753 4.651271 2.240512 0.000000 2.888823 2.889972 4.058392 4.060021 4.920877 1.555050 1.553881 0.000000 2.875454 4.150352 3.814366 4.467500 2.660004 1.592068 2.451173 2.417311 0.000000 4.166130 2.863181 4.472219 3.760223 3.602091 2.469527 1.570074 2.428675 1.586460 0.000000 2.873953 4.006549 1.772279 2.825929 3.807130 1.530888 2.327237 2.379526 2.534737 2.915586 0.000000 4.003277 2.872175 2.826949 1.774612 4.425042 2.320358 1.532279 2.375850 2.919516 2.505039 1.363214 0.000000 3.457857 5.286478 3.668458 4.813877 1.192382 2.578007 3.587886 3.767441 1.467895 2.563149 3.008490 3.581402 0.000000 3.156555 3.161155 4.162241 4.176000 5.792913 2.222208 2.228229 1.098562 3.431191 3.438284 2.666419 2.666704 4.687671 0.000000 3.196353 3.200646 5.030653 5.030286 5.282903 2.235015 2.231910 1.102322 2.636298 2.660853 3.387084 3.383268 4.092991 1.814297 0.000000 2.932842 4.654191 4.723879 5.500090 3.179431 2.194054 3.143266 2.752076 1.105445 2.223602 3.476498 3.892524 2.095565 3.775884 2.525003 0.000000 4.941449 3.249778 4.578247 3.482951 3.396894 3.230037 2.225902 3.392264 2.253840 1.100084 3.259934 2.698245 2.634307 4.316767 3.745592 3.021157 0.000000 4.743199 2.936912 5.529747 4.663847 4.296450 3.222254 2.209572 2.847660 2.230870 1.101799 3.924949 3.470120 3.275857 3.869497 2.654198 2.361090 1.793118 0.000000 0.6280620 0.4083700 0.3492459 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= 166 166 166 166 166 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5460 NPrTT= 25935 LenC2= 4840 LenP2D= 15534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.30D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2201.77046373002 -2201.78234618002 -0.011882449993 -2201.84075124264 -0.058405062624 -2201.66796616334 0.172785079300 -2201.91296690039 -0.245000737048 -2201.93073944560 -0.017772545214 -2201.93137018354 -0.000630737934 -2201.93138509713 -0.000014913597 -2201.93138647829 -0.000001381153 -2201.93167328535 -0.000286807060 -2201.93167321681 0.000000068534 -2201.93167304320 0.000000173615 -2201.93167359216 -0.000000548961 -2201.93167362504 -0.000000032877 -2201.93167362635 -0.000000001314 -2201.93167362630 0.000000000053 -2201.93167362632 -0.000000000018 -2201.93167363 17 2.196115460602e+03 -7.726129935765e+03 2.071699420233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 983040000 MDV= 872245718 LenX= 872245718 LenY= 872215693 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.69366032e-01 9.81672747e-01 -7.71444060e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.032462479 -0.008958496 -0.029877902 -0.044619447 0.014340164 0.006329112 0.022355876 -0.037450519 0.004961054 -0.024702502 -0.023280047 0.028673415 0.050310727 -0.020493577 0.048244928 -0.025774472 0.006821381 0.003896233 0.025660132 -0.002655892 -0.011439676 -0.003205542 0.009131982 -0.010656404 0.007319839 0.000016462 0.014747247 -0.001154896 0.007964938 0.008546574 0.005353898 0.014830846 -0.005664399 0.000122313 0.014513687 -0.007124399 -0.046400949 0.020816732 -0.049217216 0.000877677 -0.002500978 0.001635821 0.001216551 0.005267916 -0.000672292 0.003953605 0.000170558 -0.004579124 0.000082788 -0.001490435 0.002586395 -0.003858077 0.002955281 -0.000389367 0.050310727 0.019833288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2201.95262380911 -2201.95341743861 -0.000793629506 -2201.95342906227 -0.000011623658 -2201.95342911763 -0.000000055363 -2201.95343229467 -0.000003177032 -2201.95376146897 -0.000329174305 -2201.95376171139 -0.000000242419 -2201.95376136729 0.000000344101 -2201.95376180288 -0.000000435592 -2201.95376181063 -0.000000007753 -2201.95376181333 -0.000000002694 -2201.95376181339 -0.000000000066 -2201.95376181340 -0.000000000008 -2201.95376181345 -0.000000000051 -2201.95376181 14 2.195008053731e+03 -7.660386916259e+03 2.039527539725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383055. IVT= 109402 IEndB= 109402 NGot= 983040000 MDV= 872245718 LenX= 872245718 LenY= 872215693 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.742925 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74385 1.22400 0.97497 1.00981 1.09212 0.92104 1.79295 1.80252 1.79170 0.22812 0.22721 0.22832 0.79839 0.92194 0.78152 0.76061 0.93607 0.73559 0.74384 1.22400 0.97490 1.00991 1.09094 0.92239 1.78360 1.80075 1.80290 0.22898 0.22747 0.22739 0.67820 0.89804 0.92430 0.57462 0.91306 0.96385 0.74386 1.22398 0.97531 1.00880 1.10205 0.91585 1.79716 1.78719 1.80261 0.22725 0.22821 0.22702 0.85782 0.72896 0.92488 0.81506 0.64012 0.92328 0.74385 1.22398 0.97522 1.00889 1.10158 0.91116 1.79698 1.79774 1.79232 0.22739 0.22729 0.22799 0.85436 0.86442 0.79203 0.81526 0.82689 0.75015 1.16047 0.82957 0.95732 0.75901 0.94168 0.83233 0.92428 0.18102 0.20911 0.19234 1.17456 0.81379 0.71530 0.76800 0.82569 0.86900 0.80208 0.09958 0.04162 0.09665 1.17453 0.81383 0.71540 0.74971 0.75419 0.86179 0.88895 0.08375 0.04349 0.08325 1.17435 0.81404 0.73207 0.62501 0.82734 0.94502 0.87301 0.08187 0.31295 0.08838 1.17434 0.81406 0.72643 0.58655 0.86559 0.89494 0.86580 0.03208 0.09147 0.02799 1.17434 0.81412 0.72703 0.65407 0.79631 0.91636 0.92811 0.04896 0.20634 0.20042 1.17443 0.81395 0.73655 0.63304 0.86799 0.80133 0.87919 -0.01477 -0.00484 0.14224 1.17445 0.81393 0.73830 0.61869 0.87668 0.84435 0.82218 0.00970 0.00460 0.10187 1.17461 0.81373 0.78493 0.33376 0.86734 0.79882 0.85187 0.17194 0.21669 0.17447 0.50921 0.18092 0.51090 0.22710 0.50635 0.18872 0.51070 0.21182 0.51088 0.21296 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl N C C C C C C C C H H H H H 0.029269 0.010848 0.070605 0.062480 0.012880 -0.206255 -0.168898 -0.474040 -0.079254 -0.466074 -0.029097 -0.004752 -0.188157 0.309872 0.262003 0.304930 0.277482 0.276159 0.00000 -8.24245880e-01 1.06846330e+00 -7.79735340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0950 2.7158 -1.9819 3.9614 -117.7068 -97.6290 -105.2294 1.6656 -4.3090 -1.4689 -10.8517 9.2260 1.6257 1.6656 -4.3090 -1.4689 33.8847 68.4471 12.0318 24.5200 12.9088 -16.0721 -3.1702 20.9402 6.4176 -1.9678 -2221.9459 -1200.0606 -1005.7743 83.5932 79.4280 78.3389 33.3656 130.2842 39.6125 -549.5880 -553.4172 -368.0711 3.9481 47.9510 27.9521 0 -2201.9537618 4.677E-9 1.508E-4 -8.0679936,6.8593231,1.2086706,1.2383123,-3.2036506,-1.0920848 C01 [X(C8H5Cl4N1)] -0.8242459 1.0684633 -0.7797353 @ -0.000019342 -0.000019040 0.000033302 -0.000034319 0.000001481 0.000007219 -0.000088440 0.000121620 0.000031184 0.000095137 0.000047799 -0.000080839 0.000433979 -0.000211331 0.000280144 0.000001481 0.000051872 -0.000067508 0.000156240 0.000034655 -0.000016416 -0.000127258 0.000063687 -0.000229433 0.000128450 -0.000032449 -0.000150436 -0.000085831 -0.000091346 0.000149981 0.000249374 -0.000270809 -0.000061675 -0.000356624 -0.000083715 0.000302611 -0.000446491 0.000235840 -0.000129990 -0.000004205 -0.000063207 -0.000095431 0.000025846 0.000084103 -0.000072874 0.000027739 0.000029062 0.000022522 0.000072700 0.000029460 0.000095075 -0.000028438 0.000072319 -0.000017438 251.90429999999992 AuxInfo=1/0/N:10,13,8,9,12,11,7,6,4,3,2,1,5/CRV:2.2,5.3,6.3,13.1/rA:18ClClClClN1CCCCCC3C3C2HHHHH/rB:;;;;s1;s2;s6s7;s6;s7s9;s3s6;s4s7s11;s5s9;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000227067 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H5Cl4N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.90429999999992 0 1 AuxInfo=1/0/N:10,13,8,9,12,11,7,6,4,3,2,1,5/CRV:2.2,5.3,6.3,13.1/rA:18ClClClClN1CCCCCC3C3C2HHHHH/rB:;;;;s1;s2;s6s7;s6;s7s9;s3s6;s4s7s11;s5s9;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15808.inp" -scrdir="/scratch/" chk=000227067-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000227067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 0 0 0 0 0 0 0 0 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 (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| 0.000480 0.000174 0.009259 0.002947 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.393084e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.8975866938 172 380 172 64 64 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.90429999999992 AuxInfo=1/0/N:10,13,8,9,12,11,7,6,4,3,2,1,5/CRV:2.2,5.3,6.3,13.1/rA:18ClClClClN1CCCCCC3C3C2HHHHH/rB:;;;;s1;s2;s6s7;s6;s7s9;s3s6;s4s7s11;s5s9;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.710730 0.000000 3.441630 5.666771 0.000000 5.668160 3.437335 3.553205 0.000000 4.277341 6.307773 3.995841 5.389599 0.000000 1.848285 4.029114 2.927953 4.062921 3.640647 0.000000 4.025548 1.852845 4.069262 2.927753 4.651272 2.240512 0.000000 2.888823 2.889972 4.058392 4.060021 4.920877 1.555050 1.553881 0.000000 2.875454 4.150352 3.814366 4.467501 2.660004 1.592068 2.451174 2.417311 0.000000 4.166130 2.863181 4.472219 3.760223 3.602092 2.469527 1.570074 2.428674 1.586461 0.000000 2.873952 4.006549 1.772279 2.825930 3.807130 1.530888 2.327237 2.379526 2.534737 2.915585 0.000000 4.003277 2.872175 2.826948 1.774613 4.425042 2.320358 1.532278 2.375849 2.919516 2.505039 1.363214 0.000000 3.457856 5.286478 3.668458 4.813877 1.192382 2.578007 3.587886 3.767440 1.467895 2.563149 3.008489 3.581401 0.000000 3.156555 3.161155 4.162241 4.176001 5.792913 2.222208 2.228228 1.098563 3.431191 3.438283 2.666419 2.666704 4.687671 0.000000 3.196354 3.200646 5.030653 5.030286 5.282903 2.235016 2.231910 1.102322 2.636298 2.660852 3.387084 3.383268 4.092991 1.814297 0.000000 2.932842 4.654192 4.723879 5.500091 3.179431 2.194054 3.143267 2.752076 1.105445 2.223603 3.476498 3.892524 2.095565 3.775884 2.525003 0.000000 4.941449 3.249778 4.578247 3.482951 3.396894 3.230037 2.225903 3.392264 2.253840 1.100084 3.259934 2.698246 2.634307 4.316768 3.745592 3.021157 0.000000 4.743198 2.936912 5.529747 4.663847 4.296450 3.222254 2.209573 2.847660 2.230871 1.101799 3.924949 3.470121 3.275858 3.869497 2.654197 2.361090 1.793118 0.000000 C8H5Cl4N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.90429999999992 AuxInfo=1/0/N:10,13,8,9,12,11,7,6,4,3,2,1,5/CRV:2.2,5.3,6.3,13.1/rA:18ClClClClN1CCCCCC3C3C2HHHHH/rB:;;;;s1;s2;s6s7;s6;s7s9;s3s6;s4s7s11;s5s9;s8;s8;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.6280620 0.4083700 0.3492459 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= 5460 NPrTT= 25935 LenC2= 4840 LenP2D= 15534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.30D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 166 166 166 166 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -2201.80860320083 -2201.80780354129 0.000799659543 -2201.84504410671 -0.037240565419 -2201.76031533524 0.084728771471 -2201.94457512965 -0.184259794411 -2201.95305088716 -0.008475757512 -2201.95354800866 -0.000497121498 -2201.95356293881 -0.000014930147 -2201.95356572980 -0.000002790997 -2201.95373592546 -0.000170195653 -2201.95373570994 0.000000215513 -2201.95373568801 0.000000021936 -2201.95373622310 -0.000000535092 -2201.95373630875 -0.000000085654 -2201.95373631337 -0.000000004612 -2201.95373631344 -0.000000000074 -2201.95373631342 0.000000000021 -2201.95373631341 0.000000000010 -2201.95373631 18 2.195007939060e+03 -7.660386372916e+03 2.039527110849e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383331. IVT= 109678 IEndB= 109678 NGot= 939524096 MDV= 828729538 LenX= 828729538 LenY= 828699513 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= 14878 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113279349. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.21D-14 1.75D-09 XBig12= 2.62D+02 9.95D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.21D-14 1.75D-09 XBig12= 1.01D+02 3.27D+00. 54 vectors produced by pass 2 Test12= 1.21D-14 1.75D-09 XBig12= 6.63D-01 1.50D-01. 54 vectors produced by pass 3 Test12= 1.21D-14 1.75D-09 XBig12= 1.29D-03 4.24D-03. 51 vectors produced by pass 4 Test12= 1.21D-14 1.75D-09 XBig12= 5.91D-07 1.08D-04. 11 vectors produced by pass 5 Test12= 1.21D-14 1.75D-09 XBig12= 6.51D-11 9.98D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.75D-09 XBig12= 1.36D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 281 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.919 -5.175 111.256 1.242 6.469 93.323 292.112 -18.147 192.333 6.012 23.884 156.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT820S Mon Jan 8 09:56:52 2018 -100.74294 -100.74068 -100.72505 -100.72243 -14.03424 -10.03068 -10.02426 -10.00448 -10.00397 -9.99415 -9.96704 -9.95868 -9.95801 -9.22165 -9.21935 -9.20390 -9.20131 -7.04789 -7.04568 -7.03370 -7.03268 -7.03131 -7.03038 -7.03002 -7.02733 -7.01568 -7.01560 -7.01315 -7.01307 -0.90462 -0.85526 -0.82717 -0.82319 -0.79642 -0.77495 -0.74206 -0.68561 -0.67635 -0.59936 -0.56090 -0.52539 -0.49682 -0.48856 -0.47238 -0.43436 -0.42119 -0.41162 -0.40002 -0.38547 -0.38286 -0.37699 -0.36272 -0.35271 -0.31957 -0.31798 -0.31449 -0.31094 -0.29905 -0.29634 -0.29421 -0.28612 -0.28426 -0.27682 -0.24182 -0.08876 -0.07896 -0.04510 -0.03706 -0.02146 -0.01677 -0.01158 0.05301 0.06066 0.07607 0.08080 0.10314 0.10824 0.12364 0.13827 0.14409 0.17164 0.18105 0.19163 0.19725 0.22386 0.24796 0.26164 0.26342 0.28205 0.29909 0.31510 0.31703 0.32635 0.33029 0.34757 0.36849 0.37347 0.38353 0.40737 0.40832 0.41829 0.42970 0.45023 0.47508 0.47663 0.49773 0.51160 0.52835 0.53524 0.57449 0.59069 0.61505 0.63772 0.64889 0.66293 0.67391 0.67908 0.69956 0.70948 0.71340 0.72893 0.74387 0.76407 0.77387 0.82108 0.84217 0.87801 0.92274 0.93654 0.95877 0.97168 0.99199 1.00599 1.01010 1.10641 1.13085 1.17751 1.19658 1.21820 1.26717 1.28777 1.34307 1.41481 5.81388 5.84560 5.84839 5.85719 5.86540 5.87856 5.88210 5.88417 5.89839 5.90281 5.91405 5.92971 8.67926 8.81854 8.90656 8.93961 22.31174 22.45625 22.51360 22.53655 22.59639 22.60866 22.62088 22.66846 31.46953 217.56467 217.73099 217.82713 217.87521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl N C C C C C C C C H H H H H 0.029347 0.010794 0.070623 0.062511 0.012901 -0.206408 -0.168789 -0.473982 -0.079113 -0.466063 -0.029099 -0.004885 -0.188220 0.309864 0.261987 0.304915 0.277459 0.276159 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl N C C C C C C C C 0.029347 0.010794 0.070623 0.062511 0.012901 -0.206408 -0.168789 0.097868 0.225802 0.087555 -0.029099 -0.004885 -0.188220 0.00000 7.56380876e-01 -1.25962165e+00 -5.19815186e-01 1.51918634e+02 -5.17455802e+00 1.11255543e+02 1.24163623e+00 6.46900175e+00 9.33231911e+01 -4.4364 -0.0025 -0.0011 0.0007 4.6995 9.2187 62.0031 85.7086 100.9965 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 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 62.0002 85.7085 100.9942 135.4679 151.6088 153.6731 169.1767 186.2716 267.8726 289.3148 340.9476 349.3277 382.3803 393.9623 461.3797 503.8010 532.3712 566.7480 582.0226 608.1925 729.0077 786.2848 834.0181 865.7067 915.7782 936.0683 989.7551 1008.2807 1056.2692 1067.3563 1087.9146 1089.4444 1113.2567 1162.2412 1220.2184 1224.2120 1258.8333 1273.5061 1313.8665 1467.8588 1481.0247 1591.6690 2204.4876 3029.7673 3048.2840 3053.5451 3124.7184 3144.7157 15.0941 24.0908 14.7143 10.7393 22.6438 26.6946 9.3312 9.6050 3.7955 8.6006 25.7357 13.1494 3.3537 8.0668 5.3416 5.3908 3.8541 6.0314 5.0569 8.9430 5.4763 3.7562 3.7255 5.9979 3.3568 3.4826 2.4636 3.7502 2.9389 2.8352 1.8639 3.4540 3.2599 1.6022 1.6842 1.6148 1.5265 1.4584 1.4535 1.0832 1.0987 11.7371 12.5558 1.0828 1.0612 1.0622 1.1069 1.1075 0.0342 0.1043 0.0884 0.1161 0.3067 0.3714 0.1574 0.1964 0.1605 0.4242 1.7626 0.9454 0.2889 0.7377 0.6699 0.8062 0.6436 1.1414 1.0093 1.9490 1.7147 1.3682 1.5268 2.6485 1.6587 1.7979 1.4219 2.2463 1.9319 1.9031 1.2998 2.4153 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