Gaussian 09 GINC-KIMIK2077 CBGUSER 000287183 EM64L-G09RevD.01 15-Apr-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 336.00079999999986 0 1 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,8,14,15,1,2,3,4,7,6,5/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.3/rA:23ClClClClS3O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;;s5;s5;s1s8;s2s8;s9;s9;s3s7s10;s4s7s11;s12;s13;s16s17;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11562.inp" -scrdir="/scratch/" chk=000287183.chk nprocshared=4 mem=3GB #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 000287183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 0 0 0 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 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 4 5 5 5 7 7 8 8 9 9 10 11 12 12 13 13 16 16 17 17 18 10 11 14 15 6 8 9 14 15 10 11 12 13 14 15 16 19 17 20 18 21 18 22 23 1.6987 1.7091 1.7075 1.7082 1.4781 1.8285 1.7823 1.3526 1.3545 1.3944 1.395 1.3947 1.3941 1.4199 1.4145 1.3989 1.0905 1.3994 1.096 1.4003 1.089 1.3988 1.0892 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 14 5 5 10 5 5 12 1 1 8 2 2 8 9 9 16 9 9 17 3 3 7 4 4 7 12 12 18 13 13 18 16 16 17 5 5 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 15 10 11 11 12 13 13 8 14 14 8 15 15 16 19 19 17 20 20 7 10 10 7 11 11 18 21 21 18 22 22 17 23 23 106.8019 107.792 95.9936 117.568 122.5289 118.6362 118.7575 118.8813 119.673 121.3629 123.58 117.7499 118.6699 123.2586 117.6158 119.1256 119.1257 121.2577 119.6165 119.3341 120.1665 120.4992 117.427 119.4989 123.0738 117.4765 119.7198 122.8037 120.0481 119.9532 119.9988 119.8674 119.9553 120.1773 120.2613 119.8285 119.9102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 9 9 6 6 8 8 15 15 14 14 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 1 1 8 8 2 2 8 8 9 9 19 19 9 9 20 20 12 12 21 21 13 13 22 22 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 14 14 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 3 10 4 11 1 14 1 14 2 15 2 15 16 19 16 19 17 20 17 20 3 7 3 7 4 7 4 7 18 21 18 21 18 22 18 22 17 23 17 23 16 23 16 23 26.0073 -150.752 -84.6419 98.5988 168.23 -8.5073 -81.9574 101.3053 179.9612 0.1557 -179.8627 0.1737 3.768 -176.4122 -179.4764 0.3433 -3.072 176.8437 -179.9554 -0.0397 -176.9701 3.0734 -0.2901 179.7535 176.8711 -3.0067 0.2169 -179.6609 -0.3901 179.4115 179.7796 -0.4188 -0.2757 179.6872 179.8038 -0.2333 0.1618 -179.8421 -179.8811 0.1151 -0.0148 179.957 179.8626 -0.1656 0.0348 -179.9949 -179.9613 0.009 -0.109 179.9207 179.9191 -0.0511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 9591 NPrTT= 46141 LenC2= 8037 LenP2D= 24436. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.64D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00596 0.01208 0.01597 0.01710 0.01937 0.01970 0.02025 0.02075 0.02079 0.02095 0.02096 0.02101 0.02103 0.02114 0.02129 0.02163 0.02230 0.02451 0.04035 0.10490 0.15055 0.15731 0.15992 0.15995 0.16001 0.16030 0.17868 0.19227 0.21934 0.22054 0.22612 0.23865 0.24831 0.24939 0.24984 0.24997 0.25075 0.25111 0.25413 0.26229 0.30019 0.32942 0.34152 0.34723 0.34804 0.34860 0.34912 0.34956 0.35067 0.35610 0.40361 0.41651 0.41831 0.43688 0.44088 0.45278 0.45735 0.46128 0.46587 0.47901 0.49866 0.53604 0.55595 RFO step: Lambda=-5.71915137D-07. 1 2 0.00112749 0.00000056 0.00000064 0.00000058 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 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 3.39204 3.42906 3.41330 3.41411 3.12005 3.74664 3.62503 2.52895 2.52895 2.66308 2.66229 2.65922 2.65101 2.68735 2.67550 2.67434 2.07041 2.67295 2.07256 2.67483 2.06951 2.67331 2.06937 2.06999 1.89748 1.82113 1.67297 2.10466 2.15773 2.03339 2.08760 2.10459 2.02140 2.15455 2.13333 2.10027 2.04923 2.10830 2.10685 2.06798 2.05576 2.12372 2.10370 2.05958 2.08220 2.14140 2.04047 2.10737 2.13534 2.04806 2.11383 2.12129 2.09792 2.08691 2.09835 2.09667 2.08892 2.09759 2.10174 2.08994 2.09150 0.48301 -2.55652 -1.39004 1.85362 3.11314 0.04698 -1.23186 1.98517 3.12703 -0.00892 -3.12540 0.01541 0.15727 -3.01300 -3.08939 0.02352 -0.12686 3.02615 3.11248 -0.01770 -3.07881 0.06249 -0.01862 3.12269 3.08208 -0.06067 0.01833 -3.12442 -0.03293 3.10281 3.13677 -0.01068 0.00859 -3.13218 3.13878 -0.00200 0.00784 -3.13722 -3.13347 0.00466 -0.00723 3.13692 3.13556 -0.00348 0.00228 3.13876 -3.13582 0.00066 -0.00262 -3.13909 3.13641 -0.00006 -0.00006 -0.00005 0.00002 0.00001 0.00032 -0.00025 0.00015 0.00001 -0.00002 0.00009 0.00008 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00005 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00015 0.00001 0.00007 -0.00001 -0.00006 -0.00004 0.00006 -0.00002 0.00010 -0.00010 0.00000 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00012 0.00012 0.00019 0.00016 0.00044 0.00003 0.00047 -0.00010 -0.00011 0.00015 0.00005 -0.00002 0.00007 0.00005 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00004 0.00018 0.00003 0.00015 -0.00012 -0.00007 -0.00014 0.00012 0.00001 0.00012 -0.00008 -0.00004 -0.00008 0.00005 0.00003 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00009 0.00006 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00036 0.00013 -0.00038 0.00011 -0.00002 0.00011 0.00001 0.00014 0.00051 -0.00024 -0.00005 -0.00004 0.00019 0.00017 -0.00032 -0.00034 0.00009 -0.00037 0.00054 0.00009 0.00011 -0.00010 -0.00003 -0.00024 -0.00010 0.00020 0.00005 0.00035 -0.00036 0.00041 -0.00034 0.00043 -0.00033 -0.00034 0.00012 0.00012 -0.00006 -0.00003 0.00015 0.00018 0.00002 0.00001 -0.00029 -0.00030 0.00012 0.00016 0.00009 0.00013 -0.00010 -0.00014 -0.00010 -0.00014 -0.00039 -0.00035 -0.00009 -0.00012 0.00049 -0.00139 0.00040 0.00006 0.00001 0.00011 0.00017 -0.00001 -0.00015 -0.00002 0.00004 0.00003 -0.00005 -0.00006 -0.00003 -0.00012 -0.00001 0.00004 -0.00003 -0.00002 -0.00009 0.00006 0.00038 0.00000 -0.00002 0.00015 -0.00012 -0.00017 0.00015 0.00000 0.00025 -0.00025 0.00004 0.00004 -0.00012 0.00007 0.00003 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00006 -0.00009 0.00003 0.00008 -0.00005 -0.00003 -0.00004 0.00005 -0.00001 0.00005 -0.00003 -0.00002 -0.00003 -0.00003 0.00006 0.00165 0.00148 0.00146 0.00128 -0.00138 -0.00102 -0.00133 -0.00098 0.00017 0.00081 0.00051 0.00032 -0.00111 0.00031 -0.00091 0.00051 -0.00042 0.00071 -0.00059 0.00053 -0.00039 -0.00002 -0.00076 -0.00039 0.00026 0.00027 0.00064 0.00065 0.00085 0.00018 -0.00055 -0.00122 -0.00006 0.00013 -0.00118 -0.00099 0.00044 0.00022 0.00007 -0.00015 -0.00018 -0.00019 -0.00019 -0.00020 -0.00002 -0.00013 0.00020 0.00009 -0.00011 -0.00001 -0.00010 0.00000 -0.00027 -0.00022 0.00010 0.00004 0.00093 -0.00136 0.00088 -0.00003 -0.00010 0.00026 0.00022 -0.00003 -0.00008 0.00003 0.00004 0.00004 -0.00005 -0.00009 -0.00001 -0.00011 -0.00001 0.00006 -0.00003 -0.00002 -0.00011 0.00002 0.00056 0.00003 0.00013 0.00003 -0.00019 -0.00032 0.00027 0.00001 0.00037 -0.00033 0.00000 -0.00004 -0.00007 0.00010 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00004 -0.00003 0.00007 0.00008 -0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00002 -0.00005 0.00007 0.00129 0.00161 0.00107 0.00139 -0.00140 -0.00091 -0.00133 -0.00084 0.00068 0.00058 0.00046 0.00028 -0.00092 0.00048 -0.00123 0.00016 -0.00033 0.00034 -0.00005 0.00062 -0.00027 -0.00012 -0.00079 -0.00064 0.00016 0.00047 0.00069 0.00100 0.00048 0.00059 -0.00090 -0.00079 -0.00039 -0.00020 -0.00106 -0.00087 0.00038 0.00020 0.00022 0.00004 -0.00016 -0.00018 -0.00049 -0.00050 0.00010 0.00004 0.00029 0.00022 -0.00021 -0.00015 -0.00020 -0.00013 3.39177 3.42884 3.41340 3.41415 3.12099 3.74528 3.62590 2.52891 2.52885 2.66334 2.66252 2.65919 2.65093 2.68738 2.67554 2.67438 2.07036 2.67285 2.07255 2.67472 2.06950 2.67337 2.06934 2.06998 1.89738 1.82115 1.67353 2.10468 2.15786 2.03342 2.08741 2.10427 2.02167 2.15456 2.13369 2.09994 2.04923 2.10827 2.10678 2.06808 2.05576 2.12371 2.10371 2.05956 2.08225 2.14137 2.04043 2.10734 2.13541 2.04814 2.11377 2.12128 2.09791 2.08692 2.09835 2.09671 2.08889 2.09758 2.10171 2.08989 2.09157 0.48430 -2.55491 -1.38897 1.85501 3.11174 0.04608 -1.23319 1.98434 3.12771 -0.00834 -3.12494 0.01569 0.15635 -3.01252 -3.09062 0.02369 -0.12719 3.02649 3.11243 -0.01708 -3.07908 0.06237 -0.01941 3.12205 3.08225 -0.06019 0.01901 -3.12343 -0.03244 3.10340 3.13588 -0.01147 0.00820 -3.13239 3.13772 -0.00287 0.00822 -3.13703 -3.13324 0.00470 -0.00739 3.13674 3.13508 -0.00398 0.00238 3.13880 -3.13553 0.00088 -0.00283 -3.13924 3.13621 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000050 0.004114 0.001127 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.890732e-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 4 5 5 5 7 7 8 8 9 9 10 11 12 12 13 13 16 16 17 17 18 10 11 14 15 6 8 9 14 15 10 11 12 13 14 15 16 19 17 20 18 21 18 22 23 1.795 1.8146 1.8062 1.8067 1.6511 1.9826 1.9183 1.3383 1.3383 1.4092 1.4088 1.4072 1.4029 1.4221 1.4158 1.4152 1.0956 1.4145 1.0968 1.4155 1.0951 1.4147 1.0951 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 14 5 5 10 5 5 12 1 1 8 2 2 8 9 9 16 9 9 17 3 3 7 4 4 7 12 12 18 13 13 18 16 16 17 5 5 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 9 9 15 10 11 11 12 13 13 8 14 14 8 15 15 16 19 19 17 20 20 7 10 10 7 11 11 18 21 21 18 22 22 17 23 23 108.7178 104.3428 95.8542 120.5879 123.6286 116.5047 119.6108 120.584 115.8178 123.4467 122.2306 120.3366 117.4123 120.7969 120.7134 118.4864 117.7863 121.6803 120.5334 118.0055 119.3012 122.6933 116.91 120.7434 122.3458 117.3453 121.1138 121.5409 120.2021 119.5709 120.2267 120.1304 119.6865 120.183 120.4207 119.7447 119.8339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 9 9 6 6 8 8 15 15 14 14 5 5 11 11 5 5 10 10 5 5 13 13 5 5 12 12 1 1 8 8 2 2 8 8 9 9 19 19 9 9 20 20 12 12 21 21 13 13 22 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 8 8 8 8 9 9 9 9 14 14 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 3 10 4 11 1 14 1 14 2 15 2 15 16 19 16 19 17 20 17 20 3 7 3 7 4 7 4 7 18 21 18 21 18 22 18 22 17 23 17 23 16 23 16 27.6743 -146.4777 -79.6434 106.2047 178.3696 2.6918 -70.5803 113.742 179.1659 -0.5108 -179.0721 0.8828 9.0111 -172.632 -177.009 1.3478 -7.2683 173.3859 178.3317 -1.0141 -176.4028 3.5805 -1.0666 178.9167 176.5903 -3.476 1.0501 -179.0163 -1.8867 177.7779 179.7238 -0.6117 0.4923 -179.4609 179.8387 -0.1145 0.4491 -179.7495 -179.5344 0.267 -0.4142 179.7321 179.6545 -0.1991 0.1307 179.8377 -179.6693 0.0376 -0.1499 -179.8566 179.7031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.00079999999986 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6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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85.7113 -55.3667 -5.5478 23.8217 -49.8674 -11.8412 11.5578 3.8098 -4585.2394 -2276.4746 -1556.5649 -379.0118 -175.0058 -213.5366 333.1972 -142.4473 314.0775 -1170.2429 -957.4742 -615.4996 90.3153 -22.2465 -71.9389 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.00079999999986 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,8,14,15,1,2,3,4,7,6,5/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.3/rA:23ClClClClS3O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;;s5;s5;s1s8;s2s8;s9;s9;s3s7s10;s4s7s11;s12;s13;s16s17;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612703 0.000000 3.252442 6.378270 0.000000 6.377281 3.276232 5.348896 0.000000 3.475998 3.236753 5.807033 5.690118 0.000000 3.092344 4.747359 5.908344 6.897586 1.651061 0.000000 4.055740 4.068280 2.690999 2.697453 4.763296 5.521965 0.000000 2.811785 2.809850 4.101760 4.109112 1.982637 2.959359 2.789521 0.000000 3.707794 4.127902 6.200706 6.449670 1.918281 2.824001 5.428192 2.895945 0.000000 1.794992 4.117623 2.812646 4.586349 3.001914 3.378684 2.418618 1.409239 3.601034 0.000000 4.110985 1.814581 4.565617 2.812851 2.899772 4.145964 2.403700 1.408825 3.801732 2.435716 0.000000 4.714057 3.917199 6.705354 6.188381 2.899472 4.142687 5.594987 3.437206 1.407201 4.266572 3.902915 0.000000 3.645745 5.493095 6.537812 7.671712 2.826976 2.958237 6.308922 3.866675 1.402857 4.185183 4.992227 2.474735 0.000000 2.796943 4.574296 1.806242 3.964498 4.295405 4.745394 1.338261 2.419418 4.864750 1.422086 2.760473 5.291000 5.503362 0.000000 4.573298 2.814524 3.959699 1.806671 4.230512 5.297060 1.338264 2.427344 5.007385 2.780563 1.415814 5.013629 6.110329 2.324774 0.000000 5.496979 5.220227 7.472314 7.264805 4.204921 5.231327 6.616064 4.694766 2.416558 5.303703 5.180132 1.415201 2.841388 6.254771 6.151335 0.000000 4.621452 6.478401 7.323863 8.554753 4.155846 4.361254 7.225691 5.015651 2.414991 5.239311 6.037599 2.843687 1.414462 6.434396 7.067492 2.456131 0.000000 5.455410 6.363150 7.753792 8.373782 4.698761 5.317263 7.358772 5.353697 2.783352 5.719064 6.113644 2.453917 2.451696 6.765182 7.082833 1.415462 1.414655 0.000000 5.185297 3.063673 6.782124 5.404032 3.045731 4.551816 5.254301 3.315285 2.190883 4.356115 3.373193 1.095613 3.466438 5.213894 4.463084 2.186002 3.939266 3.449491 0.000000 3.311945 5.926994 6.464316 8.058285 2.881042 2.380455 6.495801 4.028032 2.162600 4.182334 5.300108 3.451295 1.096752 5.558921 6.403819 3.937367 2.208942 3.462577 4.348995 0.000000 6.409675 5.519505 8.078184 7.403223 5.073562 6.234100 7.047934 5.396036 3.413123 6.047415 5.649839 2.175273 3.936517 6.847811 6.511275 1.095137 3.448343 2.182566 2.512286 5.032450 0.000000 5.038110 7.520130 7.833301 9.537923 5.001608 4.906646 8.039038 5.885551 3.411252 5.947028 6.997713 3.938740 2.175794 7.136520 7.991162 3.448103 1.095061 2.181307 5.034312 2.549355 4.352779 0.000000 6.348764 7.346093 8.537363 9.251183 5.793805 6.364870 8.252588 6.394222 3.878745 6.687205 7.116312 3.443893 3.442565 7.661922 8.017624 2.177596 2.177832 1.095393 4.352071 4.372321 2.510248 2.510159 0.000000 0.3230866 0.2065782 0.1564768 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= 218 218 218 218 218 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 9591 NPrTT= 46141 LenC2= 7901 LenP2D= 23884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.07D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2788.74029911463 -2787.89814276925 0.842156345374 -2788.67697015516 -0.778827385906 -2789.09472604624 -0.417755891079 -2789.10929159538 -0.014565549137 -2789.13146238660 -0.022170791222 -2789.13239272512 -0.000930338520 -2789.13278686227 -0.000394137147 -2789.13282870234 -0.000041840079 -2789.13287552161 -0.000046819264 -2789.13289304903 -0.000017527418 -2789.13289439070 -0.000001341670 -2789.13296182353 -0.000067432833 -2789.13296221978 -0.000000396246 -2789.13296193107 0.000000288709 -2789.13296227290 -0.000000341834 -2789.13296228058 -0.000000007678 -2789.13296228112 -0.000000000539 -2789.13296228122 -0.000000000106 -2789.13296228123 -0.000000000010 -2789.13296228 20 2.782173102845e+03 -1.059271510714e+04 3.025581997331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 402653184 MDV= 49610234 LenX= 49610234 LenY= 49556893 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16037926e+00 -3.86532897e-01 1.19984751e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 17 17 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.034010439 0.028201986 -0.029118483 -0.011295281 -0.050691108 0.008774441 0.012615296 0.044923396 -0.006704615 0.033999665 -0.017028750 0.028660073 0.040009581 -0.103669595 0.093446582 -0.042267481 0.065901790 -0.150515469 -0.008970446 -0.006267203 -0.003957068 0.020075370 0.013243046 0.016650740 -0.020781618 0.010798989 0.025580588 0.027699624 -0.009866478 0.019795789 0.014426939 0.035412838 -0.002841647 0.003403636 -0.008555482 0.006573715 -0.001779866 0.008046014 -0.014395961 0.002293532 -0.039706365 0.013867924 -0.020062790 0.028419001 -0.023496634 -0.000283896 -0.003336228 0.008214420 -0.004692273 0.005473874 -0.002086760 -0.007825260 0.002742863 0.007794497 0.001998843 -0.002968725 -0.000028838 0.000509269 -0.002323554 -0.000978954 0.000073939 -0.002235212 0.003482866 -0.002363963 0.002776489 -0.001111030 -0.002772382 0.000708415 0.002393822 0.150515469 0.031649890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2789.19112944138 -2789.19115768681 -0.000028245428 -2789.19115314010 0.000004546711 -2789.19115828540 -0.000005145306 -2789.19115852660 -0.000000241203 -2789.19115858218 -0.000000055572 -2789.19115858995 -0.000000007774 -2789.19115859030 -0.000000000347 -2789.19115859042 -0.000000000120 -2789.19115859042 -0.000000000005 -2789.19115859 10 2.780347986458e+03 -1.044456983022e+04 2.952760552597e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206031. IVT= 180056 IEndB= 180056 NGot= 402653184 MDV= 49610234 LenX= 49610234 LenY= 49556893 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.751727 -100.740187 -100.735403 -100.733147 -88.229117 -18.767867 -14.065994 -10.044915 -10.043512 -10.027704 -10.025482 -10.002289 -9.964951 -9.944766 -9.938103 -9.936227 -9.935934 -9.935511 -9.230436 -9.218918 -9.214201 -9.211941 -7.824983 -7.056602 -7.045433 -7.042422 -7.041748 -7.040474 -7.038215 -7.030903 -7.029769 -7.026430 -7.025176 -7.024205 -7.022880 -5.845725 -5.843846 -5.837442 -0.956715 -0.923931 -0.852345 -0.845742 -0.810590 -0.809108 -0.796111 -0.762178 -0.725629 -0.707223 -0.702090 -0.671259 -0.610867 -0.605285 -0.578246 -0.556525 -0.527923 -0.499499 -0.484280 -0.451598 -0.446101 -0.436257 -0.436119 -0.434212 -0.416897 -0.407990 -0.405741 -0.402222 -0.371486 -0.367796 -0.356156 -0.348006 -0.339625 -0.333640 -0.324059 -0.320619 -0.309666 -0.299247 -0.297687 -0.287146 -0.283605 -0.271227 -0.258305 -0.256171 -0.251464 -0.244474 -0.218904 -0.121715 -0.110523 -0.101202 -0.068643 -0.065796 -0.059903 -0.044917 -0.041381 -0.032695 -0.022532 0.001617 0.036581 0.071446 0.090873 0.111085 0.118519 0.122628 0.148525 0.164642 0.169232 0.184374 0.192737 0.202458 0.205250 0.216090 0.233506 0.242547 0.250095 0.274020 0.274961 0.278710 0.296925 0.301098 0.304088 0.316410 0.322994 0.328312 0.332956 0.338773 0.345412 0.347966 0.361154 0.367926 0.378384 0.379582 0.387460 0.397138 0.416579 0.420102 0.423154 0.433638 0.441538 0.454094 0.456026 0.468402 0.476303 0.485678 0.520155 0.521771 0.529716 0.554312 0.565447 0.580037 0.591601 0.596427 0.616340 0.623580 0.631471 0.636066 0.650320 0.653614 0.658425 0.680599 0.686872 0.693650 0.698644 0.702740 0.713559 0.749358 0.756778 0.760800 0.771024 0.799711 0.828256 0.847287 0.858880 0.865500 0.894121 0.908147 0.927782 0.948861 0.967287 0.981168 0.999998 1.008557 1.018220 1.083313 1.107054 1.135101 1.149804 1.185550 1.220213 1.240992 1.295793 1.380057 1.446237 1.491722 5.050827 5.094135 5.140697 5.827273 5.835994 5.839900 5.845392 5.854037 5.867060 5.874619 5.876308 5.884689 5.894497 5.933224 5.959751 7.467181 8.678776 8.792698 8.891838 8.919529 22.203799 22.265486 22.454559 22.506217 22.515385 22.530621 22.588894 22.612412 22.640399 22.692797 22.747080 31.466295 41.421614 191.732745 217.560445 217.698211 217.803378 217.841404 137.016816 137.016780 137.016812 137.016813 121.096479 29.119883 22.044265 15.956265 15.956278 15.955169 15.955312 15.954771 15.954467 15.955188 15.956125 15.955402 15.955314 15.956291 21.398581 21.398559 21.398387 21.398385 18.400264 20.479078 20.478455 20.498011 20.498368 20.478590 20.478578 20.498029 20.498956 20.497630 20.498838 20.497602 20.498890 17.463524 17.467298 17.475762 1.887623 2.606714 2.344823 2.306541 1.570131 2.848289 2.800556 2.646949 1.933116 1.626702 2.607362 2.133766 2.209415 1.970495 1.485653 1.701297 1.515422 1.331248 1.814046 2.306485 1.257198 1.574724 2.107106 1.466563 1.632573 1.640071 1.429967 2.171540 1.582812 1.702437 1.696249 1.398243 1.657548 1.445234 2.263736 2.218959 2.340151 2.284451 2.351985 2.520603 2.180816 2.279780 1.263398 1.236949 2.098916 2.204209 2.380927 2.106656 2.209216 1.903809 1.517101 1.821438 2.630004 2.901454 3.006829 2.477698 2.787159 3.047286 2.213958 1.732783 1.324571 1.172299 1.255394 1.285097 1.421305 1.960306 1.223091 1.235940 1.229910 1.337441 1.486435 1.291219 1.358870 1.428942 1.304679 1.508179 1.525256 1.801758 1.472729 1.770904 1.703275 2.307190 1.907925 1.818420 1.879540 1.967441 1.999877 1.817012 1.675041 2.043889 1.837106 1.817131 2.149207 1.880428 2.014153 1.863569 2.131257 2.170661 1.903561 2.183345 2.452775 2.489990 3.846092 1.952380 2.588270 3.096327 2.897209 2.523366 2.360761 2.708889 3.026674 2.629573 2.268822 2.464820 2.397543 2.587756 2.791194 2.934380 2.882524 2.916917 2.853348 2.889618 2.949765 2.870374 2.865629 2.722975 2.832665 2.723087 2.782722 2.783509 2.935111 2.905452 3.019817 2.954306 3.095451 2.941074 2.933393 2.958855 2.790449 2.997274 3.088133 3.099091 3.123275 3.663700 2.787080 3.875064 2.798743 4.020448 4.015390 2.806104 2.947471 4.217086 3.560419 4.065300 13.860196 13.855101 13.874511 16.516778 16.519066 16.515107 16.521911 16.573346 16.511028 16.550002 16.535251 16.578862 16.573624 16.501193 16.507259 29.820347 34.786876 34.870062 34.910033 34.942529 57.405755 57.405887 57.407551 57.405491 57.403451 57.404540 57.393929 57.394981 57.394058 57.389769 57.382714 80.069302 105.855375 495.438218 561.795656 561.948954 562.065767 562.103989 2.780347986458D+03 PT3415.400S 2018-04-15T16:45:49.000+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 Cl Cl Cl Cl S O N C C C C C C C C C C C H H H H H 0.111938 0.063830 0.108159 0.103710 0.863400 -0.630625 0.157882 0.223953 -0.173256 -0.121896 -0.152084 -0.233715 -0.240819 -0.351983 -0.346640 -0.211690 -0.213087 -0.224169 0.249227 0.288142 0.242845 0.245511 0.241367 0.00000 -18.76787 -14.06599 -10.04492 -10.04351 -10.02770 -10.02548 -10.00229 -9.96495 -9.94477 -9.93810 -9.93623 -9.93593 -9.93551 -9.23044 -9.21892 -9.21420 -9.21194 -7.82498 -7.05660 -7.04543 -7.04242 -7.04175 -7.04047 -7.03821 -7.03090 -7.02977 -7.02643 -7.02518 -7.02420 -7.02288 -5.84573 -5.84385 -5.83744 -0.95671 -0.92393 -0.85234 -0.84574 -0.81059 -0.80911 -0.79611 -0.76218 -0.72563 -0.70722 -0.70209 -0.67126 -0.61087 -0.60529 -0.57825 -0.55653 -0.52792 -0.49950 -0.48428 -0.45160 -0.44610 -0.43626 -0.43612 -0.43421 -0.41690 -0.40799 -0.40574 -0.40222 -0.37149 -0.36780 -0.35616 -0.34801 -0.33962 -0.33364 -0.32406 -0.32062 -0.30967 -0.29925 -0.29769 -0.28715 -0.28361 -0.27123 -0.25831 -0.25617 -0.25146 -0.24447 -0.21890 -0.12172 -0.11052 -0.10120 -0.06864 -0.06580 -0.05990 -0.04492 -0.04138 -0.03269 -0.02253 0.00162 0.03658 0.07145 0.09087 0.11109 0.11852 0.12263 0.14852 0.16464 0.16923 0.18437 0.19274 0.20246 0.20525 0.21609 0.23351 0.24255 0.25010 0.27402 0.27496 0.27871 0.29693 0.30110 0.30409 0.31641 0.32299 0.32831 0.33296 0.33877 0.34541 0.34797 0.36115 0.36793 0.37838 0.37958 0.38746 0.39714 0.41658 0.42010 0.42315 0.43364 0.44154 0.45409 0.45603 0.46840 0.47630 0.48568 0.52016 0.52177 0.52972 0.55431 0.56545 0.58004 0.59160 0.59643 0.61634 0.62358 0.63147 0.63607 0.65032 0.65361 0.65842 0.68060 0.68687 0.69365 0.69864 0.70274 0.71356 0.74936 0.75678 0.76080 0.77102 0.79971 0.82826 0.84729 0.85888 0.86550 0.89412 0.90815 0.92778 0.94886 0.96729 0.98117 1.00000 1.00856 1.01822 1.08331 1.10705 1.13510 1.14980 1.18555 1.22021 1.24099 1.29579 1.38006 1.44624 1.49172 5.05083 5.09414 5.14070 5.82727 5.83599 5.83990 5.84539 5.85404 5.86706 5.87462 5.87631 5.88469 5.89450 5.93322 5.95975 7.46718 8.67878 8.79270 8.89184 8.91953 22.20380 22.26549 22.45456 22.50622 22.51538 22.53062 22.58889 22.61241 22.64040 22.69280 22.74708 31.46629 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204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74386 1.22396 0.97540 1.00887 1.10301 0.92150 1.79281 1.79562 1.79830 0.22772 0.22741 0.22753 0.80071 0.83799 0.86790 0.74246 0.78214 0.85820 0.74386 1.22397 0.97528 1.00922 1.09774 0.92762 1.80304 1.78176 1.80204 0.22698 0.22894 0.22734 0.93017 0.65631 0.91447 0.93634 0.56050 0.93715 0.74386 1.22397 0.97518 1.00948 1.10092 0.90698 1.80268 1.78196 1.80221 0.22701 0.22883 0.22739 0.92617 0.65958 0.91601 0.92489 0.54281 0.94413 0.74386 1.22397 0.97518 1.00947 1.10067 0.90734 1.79147 1.79874 1.79665 0.22811 0.22721 0.22793 0.78098 0.87667 0.84405 0.72671 0.84333 0.84497 0.74123 1.22703 0.98206 1.00223 1.13939 0.82759 1.79372 1.80239 1.79261 0.21080 0.20947 0.21018 0.64681 0.75725 0.63976 0.39964 0.64173 0.27285 1.13288 0.85891 0.98171 1.02402 1.16420 1.17917 0.90621 0.47980 0.47724 0.34984 1.15962 0.83044 0.88199 0.70203 1.08241 0.96909 0.91568 0.20415 -0.12493 0.20043 1.17449 0.81387 0.74387 0.48141 0.85027 0.88292 0.80162 0.05977 -0.16856 0.13525 1.17449 0.81392 0.74629 0.57165 0.83272 0.84997 0.86936 0.10227 0.18259 -0.01097 1.17441 0.81390 0.73545 0.74241 0.83940 0.88611 0.83431 -0.03426 -0.09416 0.17349 1.17442 0.81390 0.73566 0.73160 0.90063 0.78651 0.86926 -0.08665 0.00307 0.15216 1.17439 0.81409 0.75414 0.53086 0.89543 0.82773 0.89032 0.14103 0.22444 -0.03200 1.17439 0.81407 0.75630 0.55044 0.85575 0.79657 0.95965 -0.01308 0.15415 0.20830 1.17440 0.81408 0.75019 0.61078 0.87971 0.81487 0.84731 0.19818 0.00410 0.21894 1.17438 0.81411 0.74798 0.61771 0.84488 0.86921 0.83325 0.09263 0.15456 0.16030 1.17443 0.81416 0.75853 0.51898 0.86337 0.80976 0.92616 0.02415 0.16172 0.15562 1.17443 0.81415 0.75816 0.52459 0.88355 0.81489 0.90043 0.15051 0.21062 -0.02170 1.17444 0.81417 0.75891 0.53126 0.88406 0.80097 0.91217 0.13264 0.15709 0.05459 0.51185 0.23788 0.50310 0.19265 0.51410 0.24575 0.51401 0.24372 0.51442 0.24729 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 Cl Cl Cl Cl S O N C C C C C C C C C C C H H H H H 0.064610 0.017276 0.055949 0.052694 0.703271 -0.553987 0.179089 0.225084 -0.132282 -0.071066 -0.080556 -0.220440 -0.256525 -0.312557 -0.309013 -0.206864 -0.209616 -0.220307 0.250277 0.304244 0.240154 0.242269 0.238298 0.00000 -1.28081475e+00 -3.99744568e-01 1.24847228e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2555 -1.0160 3.1733 4.6584 -135.2662 -138.5504 -143.0725 -6.2023 -9.7110 -3.4721 3.6968 0.4127 -4.1095 -6.2023 -9.7110 -3.4721 -255.4187 -33.3115 86.0082 -60.5252 0.0614 19.3524 -60.3479 -11.6640 9.6894 4.2328 -5203.7900 -2475.5892 -1404.4689 -346.7758 -179.6334 -169.6704 269.4229 -164.9588 245.7290 -1336.0020 -1043.2766 -634.6329 70.2329 -17.2187 -59.4145 0 -2789.1911586 5.952E-9 9.459E-5 2.7484954,0.3067986,-3.0552941,-4.61123,-7.2198638,-2.5814461 C01 [X(C11H5Cl4N1O1S1)] -1.2808148 -0.3997446 1.2484723 @ 0.000086125 0.000003287 0.000013642 0.000015683 0.000051787 -0.000008553 0.000000191 0.000014377 -0.000015430 -0.000002875 -0.000001596 0.000014110 0.000391147 -0.000035986 0.000380176 -0.000083642 0.000123839 -0.000285462 -0.000001207 -0.000017086 0.000005060 -0.000267206 -0.000200749 -0.000169157 -0.000125256 0.000101289 0.000023784 -0.000069364 0.000073508 0.000021383 0.000073820 -0.000066007 0.000001274 -0.000011109 -0.000046029 -0.000008879 0.000002159 -0.000007160 0.000052108 -0.000011942 -0.000004632 -0.000033197 0.000014225 0.000014353 0.000011119 -0.000024638 0.000040851 0.000007234 0.000027910 -0.000002854 -0.000044397 0.000012590 -0.000024966 0.000035489 -0.000016198 0.000005686 -0.000004457 -0.000025265 -0.000026521 0.000002550 -0.000001972 0.000004361 0.000000095 0.000009687 -0.000001954 -0.000001211 0.000007136 0.000002201 0.000002719 336.00079999999986 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,8,14,15,1,2,3,4,7,6,5/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.3/rA:23ClClClClS3O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;;s5;s5;s1s8;s2s8;s9;s9;s3s7s10;s4s7s11;s12;s13;s16s17;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000287183 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C11H5Cl4NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.00079999999986 0 1 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,8,14,15,1,2,3,4,7,6,5/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.3/rA:23ClClClClS3O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;;s5;s5;s1s8;s2s8;s9;s9;s3s7s10;s4s7s11;s12;s13;s16s17;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24096.inp" -scrdir="/scratch/" chk=000287183-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 000287183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 35 35 32 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 0 0 0 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 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| 0.000397 0.000109 0.062633 0.022595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.892213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1922.2701910582 230 512 230 85 85 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 23 23 23 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 0 336.00079999999986 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,8,14,15,1,2,3,4,7,6,5/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.3/rA:23ClClClClS3O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;;s5;s5;s1s8;s2s8;s9;s9;s3s7s10;s4s7s11;s12;s13;s16s17;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612703 0.000000 3.252442 6.378269 0.000000 6.377281 3.276232 5.348895 0.000000 3.475997 3.236753 5.807033 5.690118 0.000000 3.092344 4.747358 5.908343 6.897586 1.651061 0.000000 4.055740 4.068280 2.690999 2.697453 4.763295 5.521965 0.000000 2.811785 2.809850 4.101760 4.109112 1.982636 2.959358 2.789521 0.000000 3.707794 4.127902 6.200706 6.449671 1.918282 2.824001 5.428193 2.895945 0.000000 1.794992 4.117623 2.812645 4.586349 3.001914 3.378684 2.418618 1.409239 3.601035 0.000000 4.110985 1.814581 4.565616 2.812851 2.899772 4.145964 2.403700 1.408825 3.801732 2.435716 0.000000 4.714057 3.917198 6.705354 6.188381 2.899472 4.142687 5.594987 3.437206 1.407200 4.266572 3.902914 0.000000 3.645745 5.493094 6.537812 7.671712 2.826976 2.958237 6.308922 3.866674 1.402856 4.185183 4.992226 2.474735 0.000000 2.796943 4.574296 1.806241 3.964498 4.295405 4.745394 1.338261 2.419419 4.864750 1.422086 2.760474 5.291000 5.503362 0.000000 4.573298 2.814523 3.959699 1.806671 4.230511 5.297060 1.338264 2.427344 5.007385 2.780563 1.415813 5.013628 6.110329 2.324775 0.000000 5.496979 5.220227 7.472313 7.264805 4.204922 5.231326 6.616064 4.694765 2.416558 5.303703 5.180131 1.415201 2.841388 6.254772 6.151334 0.000000 4.621452 6.478400 7.323863 8.554752 4.155846 4.361254 7.225691 5.015650 2.414991 5.239311 6.037598 2.843687 1.414463 6.434397 7.067491 2.456131 0.000000 5.455410 6.363150 7.753792 8.373782 4.698761 5.317262 7.358771 5.353696 2.783352 5.719064 6.113643 2.453917 2.451696 6.765182 7.082832 1.415461 1.414654 0.000000 5.185297 3.063672 6.782124 5.404032 3.045731 4.551815 5.254301 3.315285 2.190883 4.356115 3.373192 1.095613 3.466438 5.213894 4.463084 2.186003 3.939266 3.449492 0.000000 3.311946 5.926994 6.464316 8.058285 2.881042 2.380455 6.495801 4.028032 2.162600 4.182334 5.300108 3.451295 1.096751 5.558921 6.403819 3.937366 2.208942 3.462576 4.348995 0.000000 6.409675 5.519505 8.078184 7.403223 5.073563 6.234100 7.047935 5.396036 3.413123 6.047416 5.649839 2.175273 3.936518 6.847813 6.511275 1.095138 3.448343 2.182566 2.512287 5.032450 0.000000 5.038110 7.520130 7.833300 9.537923 5.001608 4.906646 8.039038 5.885551 3.411251 5.947028 6.997712 3.938740 2.175795 7.136520 7.991162 3.448102 1.095061 2.181307 5.034312 2.549355 4.352779 0.000000 6.348764 7.346092 8.537363 9.251183 5.793805 6.364870 8.252588 6.394222 3.878745 6.687205 7.116312 3.443893 3.442565 7.661923 8.017624 2.177596 2.177832 1.095394 4.352071 4.372322 2.510247 2.510159 0.000000 C11H5Cl4NOS 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 0 336.00079999999986 AuxInfo=1/0/N:18,16,17,12,13,9,10,11,8,14,15,1,2,3,4,7,6,5/E:(2,3)(4,5)(7,8)(10,11)(12,13)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.1,18.3/rA:23ClClClClS3O1N2C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;s5;;s5;s5;s1s8;s2s8;s9;s9;s3s7s10;s4s7s11;s12;s13;s16s17;s12;s13;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.3230867 0.2065782 0.1564768 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= 9591 NPrTT= 46141 LenC2= 7901 LenP2D= 23884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.07D-03 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -2788.77329345371 -2787.64546688986 1.127826563854 -2788.64048234219 -0.995015452330 -2789.15905925708 -0.518576914888 -2789.16114239269 -0.002083135611 -2789.19005738790 -0.028914995210 -2789.19029508862 -0.000237700723 -2789.19096800389 -0.000672915267 -2789.19096905947 -0.000001055576 -2789.19096756006 0.000001499402 -2789.19102208999 -0.000054529925 -2789.18960564705 0.001416442939 -2789.19092527091 -0.001319623861 -2789.19108354556 -0.000158274646 -2789.19108626019 -0.000002714635 -2789.19108641330 -0.000000153111 -2789.19108642727 -0.000000013968 -2789.19108642815 -0.000000000876 -2789.19108642843 -0.000000000283 -2789.19108642840 0.000000000032 -2789.19108643 20 2.780348170445e+03 -1.044457033319e+04 2.952760885258e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206399. IVT= 180424 IEndB= 180424 NGot= 402653184 MDV= 49609866 LenX= 49609866 LenY= 49556525 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= 26565 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359033277. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.71D-14 1.39D-09 XBig12= 5.11D+02 9.72D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.71D-14 1.39D-09 XBig12= 1.36D+02 2.29D+00. 69 vectors produced by pass 2 Test12= 1.71D-14 1.39D-09 XBig12= 1.53D+00 1.88D-01. 69 vectors produced by pass 3 Test12= 1.71D-14 1.39D-09 XBig12= 4.01D-03 6.66D-03. 66 vectors produced by pass 4 Test12= 1.71D-14 1.39D-09 XBig12= 4.02D-06 2.83D-04. 27 vectors produced by pass 5 Test12= 1.71D-14 1.39D-09 XBig12= 5.75D-10 3.05D-06. 3 vectors produced by pass 6 Test12= 1.71D-14 1.39D-09 XBig12= 9.74D-14 4.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 372 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.455 22.581 212.447 4.291 9.276 134.906 417.851 91.925 484.723 51.563 48.987 296.201 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1555.400S 2018-04-15T16:52:26.000+02:00 -100.75172 -100.74017 -100.73540 -100.73315 -88.22913 -18.76787 -14.06599 -10.04491 -10.04350 -10.02769 -10.02548 -10.00229 -9.96495 -9.94477 -9.93810 -9.93623 -9.93593 -9.93551 -9.23043 -9.21890 -9.21420 -9.21195 -7.82499 -7.05659 -7.04542 -7.04241 -7.04174 -7.04047 -7.03822 -7.03089 -7.02975 -7.02643 -7.02518 -7.02421 -7.02289 -5.84574 -5.84386 -5.83745 -0.95671 -0.92393 -0.85234 -0.84574 -0.81058 -0.80910 -0.79611 -0.76217 -0.72563 -0.70723 -0.70209 -0.67126 -0.61086 -0.60528 -0.57825 -0.55653 -0.52792 -0.49948 -0.48427 -0.45159 -0.44609 -0.43626 -0.43612 -0.43421 -0.41690 -0.40800 -0.40575 -0.40222 -0.37149 -0.36780 -0.35616 -0.34801 -0.33963 -0.33364 -0.32405 -0.32062 -0.30965 -0.29924 -0.29769 -0.28714 -0.28360 -0.27122 -0.25831 -0.25617 -0.25146 -0.24447 -0.21890 -0.12171 -0.11052 -0.10120 -0.06864 -0.06580 -0.05990 -0.04492 -0.04138 -0.03269 -0.02253 0.00162 0.03659 0.07145 0.09088 0.11109 0.11852 0.12263 0.14853 0.16469 0.16917 0.18439 0.19275 0.20248 0.20523 0.21618 0.23353 0.24258 0.25009 0.27402 0.27498 0.27874 0.29689 0.30109 0.30409 0.31640 0.32299 0.32834 0.33297 0.33883 0.34541 0.34798 0.36117 0.36794 0.37840 0.37958 0.38747 0.39716 0.41658 0.42011 0.42315 0.43364 0.44153 0.45410 0.45599 0.46840 0.47631 0.48571 0.52018 0.52177 0.52970 0.55432 0.56544 0.58004 0.59159 0.59643 0.61632 0.62358 0.63143 0.63604 0.65032 0.65360 0.65842 0.68059 0.68682 0.69366 0.69867 0.70272 0.71357 0.74936 0.75680 0.76078 0.77103 0.79974 0.82824 0.84728 0.85887 0.86550 0.89418 0.90814 0.92776 0.94887 0.96732 0.98119 0.99992 1.00853 1.01817 1.08337 1.10705 1.13516 1.14980 1.18556 1.22023 1.24098 1.29576 1.38010 1.44622 1.49170 5.05085 5.09411 5.14068 5.82728 5.83602 5.83989 5.84538 5.85405 5.86708 5.87462 5.87631 5.88471 5.89451 5.93323 5.95976 7.46716 8.67879 8.79270 8.89185 8.91953 22.20380 22.26549 22.45457 22.50622 22.51539 22.53062 22.58890 22.61241 22.64040 22.69280 22.74708 31.46631 41.42161 191.73273 217.56045 217.69822 217.80339 217.84141 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 Cl Cl Cl Cl S O N C C C C C C C C C C C H H H H H 0.064743 0.017254 0.055896 0.052713 0.703174 -0.553960 0.178936 0.225102 -0.132128 -0.071220 -0.080668 -0.220525 -0.256519 -0.312331 -0.308899 -0.206866 -0.209502 -0.220331 0.250246 0.304222 0.240150 0.242222 0.238291 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl S O N C C C C C C C C C C C 0.064743 0.017254 0.055896 0.052713 0.703174 -0.553960 0.178936 0.225102 -0.132128 -0.071220 -0.080668 0.029720 0.047703 -0.312331 -0.308899 0.033284 0.032720 0.017961 0.00000 1.24223438e+00 -7.59335061e-01 -1.11344503e+00 2.31454646e+02 2.25810741e+01 2.12446972e+02 4.29091725e+00 9.27627066e+00 1.34905503e+02 -18.4276 -4.4949 -0.0024 -0.0017 -0.0010 4.0144 21.0177 28.2835 45.2671 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 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 18.3463 28.2218 45.2082 54.4915 72.5271 134.9425 137.3308 159.2952 161.6174 186.5759 190.6094 203.9331 218.7830 267.5883 308.8221 317.2530 324.6781 340.3138 353.9980 401.1868 411.3641 460.6306 480.8576 539.0992 560.7338 602.8658 603.0209 607.0997 646.7510 685.6182 698.2954 734.3782 758.2558 806.8479 839.7044 854.2558 936.3614 974.0224 983.1586 988.4298 1007.7638 1008.9157 1039.8904 1075.7716 1147.7642 1171.9068 1178.6475 1256.2912 1268.7220 1302.0343 1338.0135 1382.2640 1431.6597 1452.7950 1466.2070 1521.8474 1577.8500 1600.3670 3130.9251 3135.4309 3143.8804 3156.5185 3170.8617 9.1616 9.6609 4.4854 20.3069 12.6958 12.7280 13.9163 8.5273 7.9853 17.4523 12.4112 27.1588 17.8846 10.8543 29.5466 11.0095 26.1445 14.6026 12.5102 3.2917 7.4680 16.5417 3.9661 13.4069 11.0123 7.0410 11.0072 14.0400 7.0510 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