Gaussian 09 GINC-KIMIK2063 CBGUSER 000136074 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.2147999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25332.inp" -scrdir="/scratch/" chk=000136074.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136074 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 3 3 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 5 4 6 8 5 7 9 10 11 7 16 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.789 1.7891 1.4073 1.472 1.4055 1.4071 1.4719 1.4055 1.4039 1.4041 1.3418 1.0886 1.0887 1.3951 1.0884 1.3951 1.0884 1.3943 1.088 1.3941 1.0881 1.39 1.086 1.3901 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 6 5 5 7 1 1 2 1 1 3 2 2 7 3 3 6 2 2 12 3 3 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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 5 6 8 8 7 9 9 2 10 10 3 11 11 7 16 16 6 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 100.0283 123.9583 118.8649 117.121 123.9629 118.8708 117.1091 122.893 117.4002 119.6881 122.8953 117.3942 119.6928 127.2114 115.0763 117.6669 127.2155 115.074 117.6653 120.9613 120.5472 118.4909 120.9546 120.5543 118.4905 120.6444 120.8486 118.507 120.6361 120.8497 118.5141 119.9261 119.9917 120.0818 119.9282 119.9889 120.0824 119.907 120.0104 120.0815 119.909 120.0107 120.0793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 7 7 9 9 5 5 9 9 5 5 7 7 1 1 2 2 1 1 3 3 2 2 16 16 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 8 8 22 22 9 9 23 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 2 10 3 11 1 10 1 10 7 16 7 16 12 18 12 18 1 11 1 11 6 17 6 17 13 19 13 19 14 20 14 20 15 21 15 21 3 17 3 17 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 25 58.6434 -122.9383 -58.6161 122.9233 0.4707 -177.9128 177.6726 -0.7109 -44.2431 138.2837 138.5101 -38.9631 1.075 -179.2099 178.4675 -1.8174 -0.5228 177.9038 -177.6875 0.7391 44.2739 -138.2512 -138.5154 38.9595 -1.0984 179.1909 -178.4568 1.8326 -178.5393 1.3499 -0.0682 179.821 178.5545 -1.3228 0.0425 -179.8348 -0.001 -177.4185 177.4148 -0.0027 -0.6487 179.5928 179.6304 -0.1281 0.6643 -179.5949 -179.6192 0.1216 0.5069 -179.8723 -179.3848 0.2359 -0.4892 179.8789 179.391 -0.2409 -0.1506 -179.7711 179.6077 -0.0128 0.138 179.7697 -179.6025 0.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 6094 LenP2D= 20610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.09D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00725 0.01587 0.01618 0.01670 0.01826 0.01876 0.02037 0.02081 0.02087 0.02088 0.02094 0.02100 0.02101 0.02135 0.02175 0.02180 0.02188 0.02197 0.02225 0.02252 0.02442 0.03067 0.15009 0.15898 0.15954 0.15997 0.15999 0.15999 0.15999 0.16000 0.16000 0.16252 0.20035 0.20248 0.21225 0.22000 0.22023 0.22554 0.22680 0.23475 0.24518 0.24631 0.25058 0.26278 0.34283 0.34375 0.34963 0.34983 0.34994 0.35023 0.35040 0.35190 0.35276 0.35277 0.35280 0.36368 0.39539 0.41226 0.41456 0.41499 0.44291 0.45051 0.45576 0.45820 0.45885 0.46897 0.46950 0.50917 0.56786 RFO step: Lambda=-4.09927864D-07. 1 2 3 0.00184219 0.00000217 0.00000000 0.00000713 0.00000708 0.00000708 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.48724 3.48724 2.69471 2.78350 2.69740 2.69471 2.78350 2.69740 2.66865 2.66865 2.59585 2.07818 2.07818 2.66190 2.07246 2.66191 2.07246 2.67078 2.06870 2.67078 2.06870 2.67233 2.06982 2.67233 2.06982 2.06968 2.06968 1.77855 2.18271 2.04779 2.05269 2.18271 2.04779 2.05268 2.11703 2.04686 2.11313 2.11703 2.04686 2.11313 2.27772 1.98577 2.01393 2.27773 1.98577 2.01393 2.12588 2.06756 2.08968 2.12588 2.06756 2.08967 2.10156 2.07917 2.10232 2.10156 2.07917 2.10231 2.09100 2.09358 2.09861 2.09100 2.09358 2.09861 2.08643 2.09324 2.10346 2.08643 2.09324 2.10346 1.07541 -2.18407 -1.07541 2.18406 -0.16000 3.10395 2.98044 -0.03879 -0.57994 2.68388 2.56281 -0.45656 0.02502 -3.12925 -3.11764 0.01128 0.16000 -3.10394 -2.98044 0.03881 0.57994 -2.68387 -2.56281 0.45656 -0.02503 3.12924 3.11763 -0.01128 -2.99515 0.12856 0.02884 -3.13065 2.99515 -0.12855 -0.02884 3.13064 0.00000 -3.01778 3.01778 0.00000 -0.00092 3.14039 -3.12968 0.01163 0.00092 -3.14039 3.12967 -0.01164 -0.00349 3.12734 -3.12696 0.00387 0.00349 -3.12733 3.12695 -0.00387 -0.01028 -3.14104 3.13160 0.00083 0.01028 3.14105 -3.13159 -0.00083 -0.00013 -0.00013 0.00002 0.00010 -0.00005 0.00002 0.00010 -0.00005 0.00005 0.00005 0.00000 0.00003 0.00003 0.00005 0.00002 0.00005 0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00001 0.00004 0.00001 0.00002 0.00002 0.00004 -0.00011 0.00005 0.00006 -0.00011 0.00005 0.00006 0.00009 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 -0.00004 0.00003 0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00085 -0.00085 -0.00005 0.00019 -0.00005 -0.00005 0.00019 -0.00005 0.00009 0.00009 -0.00004 -0.00005 -0.00005 0.00007 -0.00005 0.00007 -0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 -0.00003 -0.00003 0.00060 -0.00006 0.00024 -0.00019 -0.00006 0.00024 -0.00019 0.00037 -0.00008 -0.00028 0.00037 -0.00009 -0.00028 -0.00010 0.00003 0.00014 -0.00010 0.00003 0.00014 -0.00006 0.00028 -0.00022 -0.00006 0.00028 -0.00022 0.00014 0.00025 -0.00040 0.00014 0.00025 -0.00039 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00005 0.00003 -0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00113 -0.00101 0.00113 0.00101 0.00091 0.00078 0.00045 0.00032 -0.00029 -0.00106 0.00017 -0.00059 -0.00011 0.00013 -0.00055 -0.00030 -0.00092 -0.00079 -0.00045 -0.00032 0.00029 0.00106 -0.00017 0.00059 0.00011 -0.00013 0.00055 0.00031 -0.00036 -0.00053 -0.00020 -0.00038 0.00036 0.00054 0.00020 0.00038 0.00000 -0.00077 0.00077 0.00000 -0.00021 0.00006 -0.00046 -0.00019 0.00021 -0.00007 0.00047 0.00019 -0.00014 0.00034 0.00004 0.00052 0.00014 -0.00035 -0.00004 -0.00052 0.00034 -0.00014 0.00006 -0.00042 -0.00034 0.00014 -0.00006 0.00043 -0.00008 -0.00008 0.00007 0.00011 -0.00012 0.00007 0.00011 -0.00012 0.00005 0.00005 -0.00004 0.00009 0.00008 0.00004 0.00007 0.00004 0.00007 0.00009 0.00004 0.00009 0.00004 0.00006 0.00002 0.00006 0.00002 0.00005 0.00005 0.00044 -0.00026 0.00006 0.00020 -0.00026 0.00006 0.00020 0.00041 -0.00036 -0.00013 0.00041 -0.00036 -0.00013 0.00038 -0.00027 -0.00007 0.00038 -0.00027 -0.00007 0.00011 -0.00033 0.00021 0.00011 -0.00033 0.00021 0.00007 -0.00022 0.00014 0.00008 -0.00022 0.00015 -0.00012 0.00000 0.00011 -0.00012 0.00001 0.00011 0.00001 -0.00012 0.00011 0.00001 -0.00012 0.00011 -0.00068 -0.00142 0.00068 0.00143 -0.00025 0.00054 -0.00041 0.00038 0.00074 0.00034 0.00090 0.00050 -0.00013 -0.00036 -0.00028 -0.00051 0.00025 -0.00055 0.00041 -0.00039 -0.00074 -0.00034 -0.00090 -0.00050 0.00013 0.00037 0.00028 0.00051 0.00060 0.00078 -0.00011 0.00008 -0.00060 -0.00079 0.00011 -0.00007 0.00000 -0.00040 0.00040 0.00000 -0.00039 0.00005 -0.00015 0.00029 0.00039 -0.00005 0.00015 -0.00029 -0.00042 -0.00057 -0.00060 -0.00075 0.00042 0.00057 0.00061 0.00075 0.00066 0.00081 0.00023 0.00037 -0.00067 -0.00081 -0.00023 -0.00037 -0.00094 -0.00094 0.00002 0.00030 -0.00017 0.00002 0.00030 -0.00017 0.00014 0.00014 -0.00007 0.00003 0.00003 0.00011 0.00001 0.00011 0.00001 0.00006 0.00004 0.00006 0.00004 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00106 -0.00029 0.00030 0.00000 -0.00029 0.00030 0.00000 0.00079 -0.00045 -0.00041 0.00079 -0.00045 -0.00040 0.00031 -0.00025 0.00005 0.00031 -0.00025 0.00005 0.00006 -0.00005 -0.00001 0.00006 -0.00005 -0.00001 0.00022 0.00003 -0.00025 0.00022 0.00003 -0.00025 -0.00018 0.00002 0.00016 -0.00018 0.00002 0.00016 0.00003 -0.00015 0.00011 0.00003 -0.00014 0.00011 -0.00180 -0.00244 0.00180 0.00245 0.00066 0.00133 0.00003 0.00070 0.00044 -0.00073 0.00107 -0.00010 -0.00024 -0.00023 -0.00082 -0.00081 -0.00066 -0.00134 -0.00004 -0.00071 -0.00044 0.00072 -0.00106 0.00010 0.00025 0.00023 0.00083 0.00081 0.00025 0.00025 -0.00031 -0.00030 -0.00025 -0.00025 0.00032 0.00031 0.00000 -0.00116 0.00116 0.00000 -0.00060 0.00011 -0.00061 0.00010 0.00060 -0.00012 0.00061 -0.00010 -0.00056 -0.00023 -0.00057 -0.00023 0.00056 0.00022 0.00057 0.00023 0.00100 0.00066 0.00029 -0.00005 -0.00101 -0.00067 -0.00029 0.00005 3.48630 3.48630 2.69474 2.78379 2.69724 2.69473 2.78379 2.69724 2.66879 2.66879 2.59578 2.07821 2.07821 2.66202 2.07248 2.66202 2.07248 2.67085 2.06874 2.67085 2.06874 2.67234 2.06983 2.67233 2.06983 2.06970 2.06970 1.77961 2.18241 2.04809 2.05268 2.18241 2.04809 2.05268 2.11782 2.04641 2.11273 2.11782 2.04641 2.11273 2.27803 1.98552 2.01399 2.27803 1.98552 2.01399 2.12594 2.06751 2.08967 2.12594 2.06752 2.08967 2.10178 2.07920 2.10206 2.10178 2.07920 2.10206 2.09082 2.09360 2.09877 2.09082 2.09360 2.09877 2.08647 2.09310 2.10357 2.08647 2.09310 2.10357 1.07361 -2.18651 -1.07361 2.18651 -0.15933 3.10528 2.98048 -0.03809 -0.57950 2.68315 2.56388 -0.45666 0.02478 -3.12948 -3.11846 0.01047 0.15933 -3.10528 -2.98048 0.03810 0.57950 -2.68315 -2.56388 0.45666 -0.02478 3.12948 3.11846 -0.01047 -2.99490 0.12880 0.02853 -3.13095 2.99490 -0.12881 -0.02853 3.13095 0.00000 -3.01894 3.01894 0.00000 -0.00152 3.14051 -3.13028 0.01174 0.00152 -3.14051 3.13029 -0.01174 -0.00405 3.12711 -3.12753 0.00364 0.00405 -3.12711 3.12753 -0.00364 -0.00928 -3.14038 3.13188 0.00078 0.00928 3.14038 -3.13188 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000035 0.007186 0.001841 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.190056e-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 R25 R26 R27 1 1 2 2 2 3 3 3 4 5 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 4 5 4 6 8 5 7 9 10 11 7 16 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.8454 1.8454 1.426 1.473 1.4274 1.426 1.473 1.4274 1.4122 1.4122 1.3737 1.0997 1.0997 1.4086 1.0967 1.4086 1.0967 1.4133 1.0947 1.4133 1.0947 1.4141 1.0953 1.4141 1.0953 1.0952 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 6 5 5 7 1 1 2 1 1 3 2 2 7 3 3 6 2 2 12 3 3 13 4 4 14 5 5 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 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 5 6 8 8 7 9 9 2 10 10 3 11 11 7 16 16 6 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 101.9037 125.06 117.3298 117.6102 125.0599 117.3299 117.6102 121.2967 117.2765 121.0735 121.2967 117.2766 121.0734 130.504 113.7764 115.3899 130.5041 113.7764 115.3899 121.8039 118.4626 119.7296 121.8039 118.4627 119.7294 120.4105 119.1277 120.4538 120.4105 119.1278 120.4537 119.8052 119.9532 120.2415 119.8052 119.9531 120.2417 119.5437 119.9341 120.5193 119.5438 119.9339 120.5195 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 5 5 4 4 6 6 8 8 4 4 8 8 4 4 6 6 7 7 9 9 5 5 9 9 5 5 7 7 1 1 2 2 1 1 3 3 2 2 16 16 2 2 18 18 3 3 19 19 4 4 20 20 5 5 21 21 8 8 22 22 9 9 23 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 4 4 5 5 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 2 10 3 11 1 10 1 10 7 16 7 16 12 18 12 18 1 11 1 11 6 17 6 17 13 19 13 19 14 20 14 20 15 21 15 21 3 17 3 17 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 61.6165 -125.1379 -61.6166 125.1374 -9.1671 177.8434 170.7669 -2.2227 -33.2281 153.7747 146.8382 -26.159 1.4336 -179.2927 -178.6274 0.6463 9.1672 -177.8428 -170.7666 2.2234 33.2279 -153.7747 -146.8384 26.1589 -1.434 179.2924 178.6271 -0.6464 -171.6094 7.3657 1.6522 -179.3728 171.6093 -7.3656 -1.6527 179.3724 0.0 -172.9061 172.906 -0.0001 -0.0526 179.9313 -179.3173 0.6666 0.0525 -179.9312 179.317 -0.6666 -0.2001 179.1831 -179.1615 0.2217 0.2001 -179.1831 179.1613 -0.2219 -0.5889 -179.9685 179.4272 0.0477 0.5892 179.9688 -179.4271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2147999999999 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.813517 0.000000 2.813431 3.122200 0.000000 1.789029 1.407337 3.246387 0.000000 1.789136 3.246707 1.407086 2.741600 0.000000 3.213492 1.471971 2.521079 2.541968 3.184306 0.000000 3.213426 2.521117 1.471881 3.184258 2.541721 1.341800 0.000000 4.100560 1.405506 4.336272 2.421943 4.543492 2.455283 3.641474 0.000000 4.100520 4.336243 1.405477 4.543158 2.421775 3.641295 2.455026 5.389700 0.000000 2.735524 2.430734 4.502924 1.403860 3.819597 3.809055 4.547895 2.781205 5.704275 0.000000 2.735724 4.503406 2.430777 3.819609 1.404094 4.548165 3.809066 5.704742 2.781284 4.602500 0.000000 4.589769 2.437042 5.336337 2.802928 5.258166 3.753509 4.875895 1.395077 6.391542 2.410167 6.247802 0.000000 4.589750 5.336426 2.436994 5.257831 2.802796 4.875819 3.753306 6.391638 1.395142 6.247373 2.410100 7.218600 0.000000 4.049948 2.811653 5.404332 2.431095 4.961594 4.281054 5.242295 2.411088 6.525800 1.394282 5.774808 1.390045 7.154277 0.000000 4.049978 5.404624 2.811621 4.961391 2.431084 5.242373 4.280916 6.526106 2.411192 5.774591 1.394150 7.154530 1.390070 6.823100 0.000000 4.135515 2.170295 3.472110 3.383615 4.230575 1.088648 2.083775 2.691643 4.463565 4.536067 5.604012 4.050461 5.778195 4.803247 6.254820 0.000000 4.135490 3.472244 2.170260 4.230665 3.383279 2.083834 1.088741 4.463897 2.691297 5.603873 4.535958 5.778425 4.050141 6.254893 4.802969 2.352800 0.000000 4.982448 2.171447 4.761652 3.415786 5.238058 2.656250 3.843627 1.088437 5.673123 3.869375 6.437950 2.139999 6.789640 3.386983 7.121669 2.522370 4.460455 0.000000 4.982424 4.761571 2.171501 5.237755 3.415635 3.843409 2.656051 5.673084 1.088443 6.437472 3.869459 6.789495 2.140059 7.121325 3.387079 4.460069 2.522060 5.751600 0.000000 2.861036 3.423521 5.029310 2.172801 4.079513 4.707790 5.291145 3.868971 6.196915 1.088023 4.603898 3.385927 6.545928 2.139124 5.851675 5.487537 6.351523 4.956937 7.041119 0.000000 2.861215 5.029825 3.423550 4.079564 2.173051 5.291432 4.707797 6.197419 3.869087 4.604016 1.088056 6.546435 3.385949 5.852005 2.139111 6.351693 5.487430 7.041625 4.957057 4.348200 0.000000 5.675565 3.418418 6.295912 3.888932 6.298523 4.609214 5.766959 2.154147 7.272867 3.395587 7.262213 1.086012 8.112256 2.150577 8.106507 4.745353 6.601776 2.457205 7.584973 4.280150 7.566620 0.000000 5.675573 6.296019 3.418393 6.298219 3.888827 5.766871 4.609007 7.272995 2.154199 7.261825 3.395531 8.112296 1.086039 8.106287 2.150630 6.601513 4.744983 7.585150 2.457235 7.566149 4.280192 8.953200 0.000000 4.888295 3.897668 6.398453 3.413707 5.853730 5.366865 6.314152 3.396505 7.482384 2.153636 6.526745 2.150580 8.009909 1.086018 7.579787 5.865468 7.335348 4.281106 8.109378 2.456792 6.472998 2.478739 8.943386 0.000000 4.888381 6.398786 3.897632 5.853561 3.413752 6.314245 5.366722 7.482723 3.396585 6.526602 2.153517 8.010217 2.150576 7.579848 1.086015 7.335285 5.865162 8.109750 4.281167 6.472743 2.456797 8.943658 2.478751 8.247600 0.000000 1.1150745 0.4057865 0.3532574 -9.90855 -9.90811 -9.90809 -9.90794 -9.90728 -9.90728 -9.90641 -9.90640 -9.90557 -9.90556 -7.68869 -5.71191 -5.70669 -5.69724 -0.81125 -0.79222 -0.74035 -0.73290 -0.69799 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08507 -9.93483 -9.93481 -9.92104 -9.92102 -9.90855 -9.90811 -9.90809 -9.90794 -9.90728 -9.90728 -9.90641 -9.90640 -9.90557 -9.90556 -7.68869 -5.71191 -5.70669 -5.69724 -0.81125 -0.79222 -0.74035 -0.73290 -0.69799 -0.68738 -0.66378 -0.62870 -0.58210 -0.55634 -0.55019 -0.52533 -0.51055 -0.46273 -0.44945 -0.43686 -0.41747 -0.41496 -0.39904 -0.39418 -0.38315 -0.38293 -0.35223 -0.34855 -0.34107 -0.33537 -0.31691 -0.31077 -0.29656 -0.29298 -0.26877 -0.24738 -0.23757 -0.23163 -0.20801 -0.18755 -0.07183 -0.04546 -0.03979 -0.03449 0.01094 0.03726 0.05479 0.08950 0.10843 0.12004 0.12287 0.12923 0.13146 0.13565 0.14082 0.14212 0.15551 0.15788 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74101 1.22739 0.97742 1.00735 1.07163 0.87797 1.78877 1.80843 1.80020 0.21192 0.20893 0.21069 0.58365 0.83426 0.72237 0.20278 0.79700 0.64159 1.17433 0.81386 0.75793 0.41526 0.88614 0.90747 0.82475 -0.07271 -0.22034 0.05372 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0.88676 0.93340 0.80773 0.12594 0.04974 0.17321 0.51951 0.25473 0.51948 0.25481 0.51951 0.23213 0.51951 0.23214 0.51749 0.22311 0.51747 0.22315 0.52042 0.24327 0.52041 0.24331 0.51989 0.24226 0.51989 0.24225 0.0003 -0.8413 -1.5865 1.7957 -81.1739 -82.6784 -98.9334 0.0002 0.0007 -1.0045 6.4214 4.9168 -11.3382 0.0002 0.0007 -1.0045 0.0010 -27.4420 -31.5806 0.0023 -0.6063 -46.5846 0.0012 -11.8434 -8.1934 0.0025 -2912.7015 -886.5050 -507.6920 0.0127 0.0177 -0.0028 -49.6542 0.0082 -34.5923 -589.5400 -579.9012 -245.2507 -11.0974 0.0052 -0.0037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2147999999999 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858799 0.000000 2.858798 3.287051 0.000000 1.845369 1.425979 3.384532 0.000000 1.845367 3.384530 1.425980 2.866287 0.000000 3.259420 1.472964 2.585524 2.572186 3.248609 0.000000 3.259420 2.585524 1.472963 3.248609 2.572185 1.373667 0.000000 4.157277 1.427405 4.578178 2.437191 4.737083 2.481118 3.750145 0.000000 4.157275 4.578178 1.427404 4.737084 2.437191 3.750145 2.481116 5.756598 0.000000 2.790744 2.471121 4.671633 1.412188 3.962324 3.851913 4.626629 2.811221 5.952254 0.000000 2.790744 4.671628 2.471120 3.962321 1.412188 4.626627 3.851912 5.952248 2.811221 4.781701 0.000000 4.660459 2.478103 5.604800 2.825478 5.479144 3.794356 4.995867 1.408619 6.800318 2.442997 6.537027 0.000000 4.660458 5.604799 2.478103 5.479145 2.825479 4.995868 3.794356 6.800317 1.408621 6.537034 2.442997 7.688588 0.000000 4.119695 2.863816 5.644975 2.452004 5.162115 4.334308 5.354959 2.442177 6.885304 1.413317 6.035070 1.414136 7.573099 0.000000 4.119695 5.644971 2.863815 5.162113 2.452005 5.354957 4.334306 6.885298 2.442176 6.035073 1.413318 7.573093 1.414135 7.199242 0.000000 4.259058 2.164523 3.507192 3.459130 4.313469 1.099723 2.095666 2.640644 4.506608 4.615126 5.690107 4.037168 5.840476 4.850976 6.341191 0.000000 4.259058 3.507192 2.164524 4.313469 3.459131 2.095666 1.099724 4.506609 2.640643 5.690109 4.615127 5.840476 4.037169 6.341193 4.850976 2.316737 0.000000 5.026771 2.175398 4.987851 3.429536 5.415639 2.654758 3.932801 1.096699 6.040271 3.907906 6.676726 2.172359 7.200167 3.435223 7.478287 2.380856 4.457323 0.000000 5.026770 4.987854 2.175399 5.415643 3.429537 3.932804 2.654759 6.040275 1.096699 6.676736 3.907906 7.200172 2.172359 7.478297 3.435222 4.457325 2.380856 6.128992 0.000000 2.877830 3.453975 5.132304 2.167408 4.154948 4.735151 5.333279 3.905835 6.363392 1.094709 4.707608 3.439545 6.748156 2.182705 6.027106 5.574742 6.421405 5.002518 7.203819 0.000000 2.877833 5.132300 3.453976 4.154946 2.167409 5.333279 4.735151 6.363386 3.905834 4.707608 1.094710 6.748149 3.439544 6.027103 2.182704 6.421405 5.574745 7.203811 5.002518 4.384043 0.000000 5.754073 3.465057 6.590826 3.920717 6.540706 4.654570 5.899210 2.173611 7.731232 3.438576 7.586084 1.095304 8.644169 2.181668 8.579174 4.712409 6.660372 2.499384 8.053281 4.350438 7.800549 0.000000 5.754071 6.590825 3.465056 6.540707 3.920718 5.899209 4.654568 7.731230 2.173611 7.586092 3.438578 8.644169 1.095304 8.579181 2.181669 6.660370 4.712408 8.053274 2.499381 7.800558 4.350438 9.562481 0.000000 4.962420 3.959019 6.650091 3.442332 6.061761 5.429406 6.435022 3.438323 7.862656 2.177568 6.802463 2.184570 8.458844 1.095226 7.983040 5.923896 7.430660 4.344630 8.491736 2.514693 6.663444 2.521970 9.455995 0.000000 4.962418 6.650085 3.959018 6.061756 3.442331 6.435019 5.429405 7.862646 3.438324 6.802462 2.177566 8.458834 2.184571 7.983035 1.095226 7.430657 5.923898 8.491723 4.344631 6.663444 2.514688 9.455984 2.521974 8.685549 0.000000 1.1737665 0.3755953 0.3218790 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 6044 LenP2D= 20339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.38D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -936.475088574112 -936.542548311858 -0.067459737746 -936.675619583875 -0.133071272017 -936.681850729855 -0.006231145980 -936.705581767044 -0.023731037189 -936.706324235000 -0.000742467956 -936.706333842297 -0.000009607297 -936.706350020941 -0.000016178644 -936.706350990162 -0.000000969221 -936.706276861454 0.000074128708 -936.706277043406 -0.000000181951 -936.706276997313 0.000000046093 -936.706277079809 -0.000000082496 -936.706277080393 -0.000000000584 -936.706277080631 -0.000000000238 -936.706277080628 0.000000000003 -936.706277080622 0.000000000006 -936.706277081 17 9.336030781592e+02 -4.175847967590e+03 1.315971600090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26665086e-04 -3.31006761e-01 -6.24159422e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000036055 0.009405245 0.027069987 0.005324443 -0.013673735 0.005637702 -0.005268572 -0.013812334 0.005654321 -0.010078207 0.004745218 -0.009562543 0.010091723 0.005064512 -0.009596555 -0.017690133 0.003161426 0.002600705 0.017656869 0.003069508 0.002637145 -0.007608754 -0.003498347 -0.003520272 0.007701798 -0.003421329 -0.003595871 0.001935282 0.008840667 0.002179469 -0.002101517 0.008749164 0.002308578 -0.008019604 -0.009526852 -0.007069239 0.008009265 -0.009599586 -0.007042739 -0.007366597 0.010652883 -0.001382572 0.007427480 0.010631014 -0.001450424 -0.003557753 -0.006336007 -0.000106024 0.003526447 -0.006286081 -0.000126880 0.002178542 -0.005776064 0.000532198 -0.002185772 -0.005768352 0.000532600 0.004161265 0.003844973 0.002283740 -0.004161219 0.003819250 0.002281157 -0.005043309 -0.002090010 -0.003686866 0.005026131 -0.002081296 -0.003682379 -0.003949997 0.004943250 -0.001447044 0.003956133 0.004942886 -0.001448196 0.027069987 0.007237800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -936.716446249570 -936.716608807438 -0.000162557869 -936.716595853251 0.000012954188 -936.716613297841 -0.000017444591 -936.716613650630 -0.000000352789 -936.716635939326 -0.000022288696 -936.716636146141 -0.000000206815 -936.716636058126 0.000000088015 -936.716636176219 -0.000000118093 -936.716636178897 -0.000000002678 -936.716636179007 -0.000000000110 -936.716636179056 -0.000000000048 -936.716636179039 0.000000000017 -936.716636179 13 9.327507986101e+02 -4.136614531636e+03 1.296834920512e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 402653184 MDV= 275631051 LenX= 275631051 LenY= 275598926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.087133 -9.940819 -9.940801 -9.927957 -9.927941 -9.916017 -9.915569 -9.914299 -9.914289 -9.914015 -9.914009 -9.913813 -9.913809 -9.912979 -9.912976 -7.688537 -5.711969 -5.707050 -5.697201 -0.800694 -0.785955 -0.732596 -0.722161 -0.696244 -0.683816 -0.660262 -0.624358 -0.582624 -0.553872 -0.547987 -0.525481 -0.507707 -0.460264 -0.447548 -0.434649 -0.414842 -0.413797 -0.397168 -0.387380 -0.380831 -0.380483 -0.347889 -0.346447 -0.341521 -0.335493 -0.319870 -0.308730 -0.300613 -0.288674 -0.274610 -0.244200 -0.240866 -0.231055 -0.205353 -0.187380 -0.085147 -0.047016 -0.045580 -0.035486 0.008148 0.028262 0.032629 0.085248 0.105618 0.111214 0.115070 0.118033 0.126930 0.132296 0.133398 0.137177 0.147827 0.151151 0.175947 0.186501 0.206819 0.212252 0.220619 0.221090 0.237870 0.238688 0.258520 0.259151 0.264548 0.277271 0.290407 0.295225 0.301544 0.314198 0.326998 0.328063 0.336176 0.353428 0.355729 0.356956 0.361674 0.367733 0.368936 0.375202 0.378202 0.384052 0.390811 0.393866 0.394615 0.403904 0.419312 0.423990 0.426040 0.429679 0.442175 0.448987 0.456035 0.460992 0.505797 0.515760 0.521833 0.532146 0.547966 0.562241 0.571790 0.585397 0.590566 0.605370 0.612545 0.624154 0.634528 0.660247 0.681128 0.693215 0.714535 0.730729 0.756959 0.793419 0.804665 0.841788 0.849332 0.894554 0.916567 0.922745 0.931357 0.948507 0.964782 0.991223 0.997265 1.008722 1.019837 1.082604 1.103796 1.117641 1.127081 1.173159 1.181544 1.219217 1.232623 1.276163 1.282154 1.414172 1.457283 1.469184 5.145903 5.190104 5.265247 7.500532 22.249410 22.403695 22.489336 22.550407 22.556170 22.564890 22.574288 22.655076 22.659987 22.669181 22.691339 22.741543 22.771375 22.781127 191.761335 121.095986 15.953698 15.955684 15.953771 15.955502 15.954046 15.955927 15.955074 15.956142 15.954103 15.954764 15.954925 15.955374 15.955666 15.956046 18.392294 17.451949 17.460048 17.472949 1.531345 1.499001 1.550250 1.808086 1.610648 1.645189 1.689538 1.911615 1.548312 1.430439 1.494013 1.604852 1.349656 1.168371 1.247362 1.268994 1.403882 1.356495 1.373154 1.238411 1.341980 1.263942 1.174966 1.308853 1.401346 1.050407 1.416348 1.457411 1.456573 1.500606 1.177127 1.432257 1.156006 1.216375 1.397918 1.649725 1.410489 1.407975 1.467852 1.482786 1.655217 1.862872 2.407887 1.536376 1.540371 1.374196 1.350778 1.409374 1.214290 1.144909 1.194280 1.172620 1.356906 1.261018 1.387811 1.475925 1.072258 1.109223 1.114276 1.005428 1.142006 1.111313 1.277149 1.274311 1.229018 1.449041 1.398981 1.328557 1.509171 1.637969 1.961504 1.403897 1.786648 1.773141 1.748485 1.489274 1.564715 1.662057 1.513332 1.525502 1.834004 1.989198 1.692185 1.930278 1.584199 1.898264 1.868337 2.242621 2.223904 1.846938 1.903764 1.936760 1.974754 1.976049 1.690516 2.034618 2.467242 2.012351 2.016115 1.998791 2.383319 2.288144 2.326492 3.071329 1.879390 2.788245 2.105940 2.526813 2.554792 2.284473 2.729653 2.325609 2.440807 2.250780 2.588842 2.765579 2.577782 2.910811 2.970674 2.984248 2.705257 2.847970 3.012392 2.939226 2.951681 3.084233 3.062307 2.997668 2.965917 2.809189 2.583526 2.666395 2.691364 2.608764 3.148230 2.708466 2.706452 2.827418 2.903882 2.905620 13.878813 13.841535 13.876820 29.796276 57.412624 57.406192 57.406949 57.408501 57.404229 57.401677 57.404133 57.393543 57.399110 57.395202 57.401970 57.393198 57.382319 57.384203 495.315946 9.327507986101D+02 PT1031.099S 2017-07-10T22:09:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C C C C C H H H H H H H H H H 0.286644 0.459591 0.459619 -0.394293 -0.394299 -0.301276 -0.301182 -0.386552 -0.386601 -0.250658 -0.250607 -0.248075 -0.248098 -0.229768 -0.229706 0.225760 0.225713 0.248352 0.248356 0.259400 0.259384 0.236308 0.236284 0.237847 0.237857 0.00000 -9.91602 -9.91557 -9.91430 -9.91429 -9.91401 -9.91401 -9.91381 -9.91381 -9.91298 -9.91298 -7.68854 -5.71197 -5.70705 -5.69720 -0.80069 -0.78596 -0.73260 -0.72216 -0.69624 -0.68382 -0.66026 -0.62436 -0.58262 -0.55387 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1.17316 1.18154 1.21922 1.23262 1.27616 1.28215 1.41417 1.45728 1.46918 5.14590 5.19010 5.26525 7.50053 22.24941 22.40369 22.48934 22.55041 22.55617 22.56489 22.57429 22.65508 22.65999 22.66918 22.69134 22.74154 22.77137 22.78113 191.76134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.08713 -9.94082 -9.94080 -9.92796 -9.92794 -9.91602 -9.91557 -9.91430 -9.91429 -9.91401 -9.91401 -9.91381 -9.91381 -9.91298 -9.91298 -7.68854 -5.71197 -5.70705 -5.69720 -0.80069 -0.78596 -0.73260 -0.72216 -0.69624 -0.68382 -0.66026 -0.62436 -0.58262 -0.55387 -0.54799 -0.52548 -0.50771 -0.46026 -0.44755 -0.43465 -0.41484 -0.41380 -0.39717 -0.38738 -0.38083 -0.38048 -0.34789 -0.34645 -0.34152 -0.33549 -0.31987 -0.30873 -0.30061 -0.28867 -0.27461 -0.24420 -0.24087 -0.23106 -0.20535 -0.18738 -0.08515 -0.04702 -0.04558 -0.03549 0.00815 0.02826 0.03263 0.08525 0.10562 0.11121 0.11507 0.11803 0.12693 0.13230 0.13340 0.13718 0.14783 0.15115 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24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74105 1.22734 0.97808 1.00728 1.07454 0.89282 1.78802 1.80832 1.79908 0.21224 0.20919 0.21120 0.57049 0.82910 0.70289 0.24337 0.82380 0.65993 1.17438 0.81389 0.75811 0.43083 0.89062 0.90128 0.80397 -0.10505 -0.25920 0.10550 1.17438 0.81389 0.75811 0.43083 0.89062 0.90128 0.80397 -0.10504 -0.25921 0.10550 1.17445 0.81381 0.74193 0.64677 0.83316 0.91584 0.81022 0.14975 0.08655 0.18294 1.17445 0.81381 0.74193 0.64677 0.83317 0.91583 0.81022 0.14976 0.08655 0.18294 1.17440 0.81401 0.75235 0.54471 0.92734 0.91020 0.76399 0.04163 0.12320 0.24737 1.17440 0.81401 0.75235 0.54471 0.92734 0.91020 0.76399 0.04162 0.12321 0.24737 1.17440 0.81403 0.75457 0.54648 0.87921 0.93911 0.78768 0.07957 0.19833 0.20940 1.17440 0.81403 0.75457 0.54648 0.87921 0.93911 0.78769 0.07957 0.19834 0.20939 1.17440 0.81402 0.75568 0.53155 0.88249 0.94158 0.78512 -0.02940 0.19842 0.19388 1.17440 0.81402 0.75568 0.53155 0.88249 0.94158 0.78512 -0.02940 0.19843 0.19388 1.17441 0.81415 0.75426 0.53109 0.90473 0.91312 0.78975 0.16008 -0.02219 0.22673 1.17441 0.81415 0.75426 0.53109 0.90473 0.91312 0.78975 0.16008 -0.02219 0.22673 1.17442 0.81415 0.75645 0.52834 0.89437 0.92469 0.78256 0.10747 0.04621 0.20427 1.17442 0.81415 0.75645 0.52834 0.89437 0.92469 0.78257 0.10748 0.04620 0.20426 0.51591 0.27518 0.51591 0.27518 0.51583 0.24631 0.51583 0.24631 0.51363 0.23046 0.51363 0.23046 0.51569 0.25253 0.51569 0.25253 0.51524 0.25131 0.51524 0.25131 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C C C C C H H H H H H H H H H 0.221276 0.485676 0.485676 -0.355421 -0.355422 -0.299206 -0.299205 -0.382784 -0.382785 -0.247758 -0.247757 -0.246122 -0.246123 -0.232927 -0.232927 0.208908 0.208907 0.237859 0.237859 0.255907 0.255907 0.231781 0.231781 0.233450 0.233450 0.00000 -1.77140962e-05 -3.48621001e-01 -6.25600371e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.8861 -1.5901 1.8203 -78.7668 -82.2782 -100.9964 -0.0001 -0.0003 -0.7663 8.5803 5.0690 -13.6492 -0.0001 -0.0003 -0.7663 -0.0040 -32.3059 -22.6887 -0.0014 -2.5992 -44.3557 -0.0002 -10.6672 -8.2028 0.0006 -3149.4028 -904.4873 -418.7462 0.0276 0.0142 0.0240 -47.8693 0.0199 -33.6986 -643.9395 -654.0898 -244.5140 -11.8682 0.0045 0.0098 0 -936.7166362 5.744E-9 7.627E-5 6.3792247,3.7686458,-10.1478705,-0.0000938,-0.0002527,-0.5696902 C01 [X(C14H10S1)] -0.0000177 -0.348621 -0.6256004 @ -0.000000347 0.000012833 -0.000179348 -0.000247793 -0.000006586 -0.000124102 0.000247289 -0.000006361 -0.000123303 0.000250886 -0.000030401 0.000145980 -0.000250621 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AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000136074 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C14H10S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.2147999999999 0 1 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9709.inp" -scrdir="/scratch/" chk=000136074-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 000136074 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000087 0.014427 0.005173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.352760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.3121894375 178 412 178 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2147999999999 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.858799 0.000000 2.858797 3.287051 0.000000 1.845369 1.425980 3.384531 0.000000 1.845367 3.384531 1.425980 2.866287 0.000000 3.259420 1.472964 2.585524 2.572185 3.248609 0.000000 3.259419 2.585524 1.472963 3.248609 2.572185 1.373667 0.000000 4.157277 1.427405 4.578178 2.437191 4.737083 2.481118 3.750145 0.000000 4.157275 4.578178 1.427404 4.737084 2.437191 3.750145 2.481116 5.756598 0.000000 2.790744 2.471121 4.671633 1.412188 3.962325 3.851913 4.626629 2.811221 5.952254 0.000000 2.790743 4.671628 2.471120 3.962321 1.412188 4.626627 3.851911 5.952248 2.811221 4.781701 0.000000 4.660458 2.478102 5.604799 2.825477 5.479144 3.794355 4.995867 1.408619 6.800318 2.442997 6.537026 0.000000 4.660457 5.604799 2.478103 5.479145 2.825478 4.995868 3.794355 6.800317 1.408621 6.537033 2.442997 7.688587 0.000000 4.119695 2.863816 5.644975 2.452005 5.162115 4.334308 5.354960 2.442177 6.885304 1.413317 6.035070 1.414136 7.573099 0.000000 4.119695 5.644972 2.863816 5.162113 2.452005 5.354958 4.334307 6.885299 2.442177 6.035074 1.413318 7.573093 1.414134 7.199243 0.000000 4.259058 2.164524 3.507192 3.459131 4.313469 1.099724 2.095667 2.640644 4.506608 4.615126 5.690108 4.037168 5.840476 4.850976 6.341192 0.000000 4.259057 3.507192 2.164524 4.313470 3.459131 2.095666 1.099724 4.506610 2.640643 5.690110 4.615127 5.840477 4.037169 6.341194 4.850977 2.316737 0.000000 5.026771 2.175398 4.987851 3.429536 5.415640 2.654758 3.932802 1.096699 6.040271 3.907906 6.676727 2.172359 7.200167 3.435223 7.478288 2.380856 4.457324 0.000000 5.026770 4.987854 2.175399 5.415643 3.429537 3.932804 2.654759 6.040275 1.096699 6.676736 3.907906 7.200172 2.172359 7.478298 3.435222 4.457325 2.380856 6.128993 0.000000 2.877831 3.453976 5.132304 2.167409 4.154949 4.735151 5.333280 3.905835 6.363392 1.094710 4.707608 3.439545 6.748156 2.182705 6.027107 5.574743 6.421406 5.002518 7.203820 0.000000 2.877833 5.132301 3.453976 4.154946 2.167410 5.333279 4.735151 6.363386 3.905835 4.707608 1.094710 6.748149 3.439544 6.027103 2.182705 6.421405 5.574745 7.203811 5.002518 4.384043 0.000000 5.754073 3.465057 6.590826 3.920717 6.540706 4.654570 5.899211 2.173611 7.731233 3.438576 7.586084 1.095305 8.644169 2.181668 8.579175 4.712410 6.660373 2.499385 8.053282 4.350438 7.800550 0.000000 5.754071 6.590825 3.465056 6.540707 3.920718 5.899209 4.654568 7.731231 2.173611 7.586092 3.438578 8.644169 1.095304 8.579181 2.181668 6.660371 4.712408 8.053275 2.499382 7.800558 4.350438 9.562481 0.000000 4.962420 3.959019 6.650091 3.442332 6.061762 5.429406 6.435023 3.438323 7.862656 2.177568 6.802463 2.184570 8.458844 1.095226 7.983041 5.923897 7.430661 4.344630 8.491737 2.514694 6.663444 2.521969 9.455995 0.000000 4.962417 6.650085 3.959018 6.061756 3.442331 6.435020 5.429405 7.862646 3.438324 6.802462 2.177566 8.458833 2.184571 7.983036 1.095225 7.430657 5.923898 8.491724 4.344631 6.663444 2.514688 9.455984 2.521974 8.685549 0.000000 C14H10S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2147999999999 AuxInfo=1/0/N:12,13,14,15,8,9,10,11,6,7,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:25SC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s1s2;s1s3;s2;s3s6;s2;s3;s4;s5;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1737666 0.3755953 0.3218790 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33240 LenC2= 6044 LenP2D= 20339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.38D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -936.508645781184 -936.566184289924 -0.057538508740 -936.686548171917 -0.120363881993 -936.691815255590 -0.005267083673 -936.715604584184 -0.023789328594 -936.716547496673 -0.000942912489 -936.716557701265 -0.000010204592 -936.716576947328 -0.000019246063 -936.716578116057 -0.000001168729 -936.716606564902 -0.000028448845 -936.716606779874 -0.000000214972 -936.716606773669 0.000000006205 -936.716606783147 -0.000000009479 -936.716606783260 -0.000000000112 -936.716606783342 -0.000000000083 -936.716606783346 -0.000000000003 -936.716606783 16 9.327509959322e+02 -4.136614893510e+03 1.296835101357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 402653184 MDV= 275630759 LenX= 275630759 LenY= 275598634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781475. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.67D-15 1.28D-09 XBig12= 7.58D+02 1.89D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.67D-15 1.28D-09 XBig12= 9.77D+01 2.23D+00. 75 vectors produced by pass 2 Test12= 8.67D-15 1.28D-09 XBig12= 7.51D-01 8.32D-02. 75 vectors produced by pass 3 Test12= 8.67D-15 1.28D-09 XBig12= 5.93D-04 2.96D-03. 60 vectors produced by pass 4 Test12= 8.67D-15 1.28D-09 XBig12= 1.29D-07 3.58D-05. 12 vectors produced by pass 5 Test12= 8.67D-15 1.28D-09 XBig12= 1.80D-11 4.19D-07. 3 vectors produced by pass 6 Test12= 8.67D-15 1.28D-09 XBig12= 2.83D-15 4.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.210 0.000 163.918 0.000 4.389 88.924 520.569 0.000 361.486 0.000 9.797 162.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1188.100S 2017-07-10T22:14:47.000+02:00 -88.08711 -9.94081 -9.94080 -9.92796 -9.92794 -9.91602 -9.91558 -9.91430 -9.91429 -9.91402 -9.91401 -9.91381 -9.91381 -9.91298 -9.91297 -7.68852 -5.71195 -5.70703 -5.69718 -0.80069 -0.78595 -0.73260 -0.72216 -0.69624 -0.68382 -0.66026 -0.62436 -0.58263 -0.55387 -0.54799 -0.52548 -0.50771 -0.46026 -0.44755 -0.43465 -0.41484 -0.41380 -0.39717 -0.38738 -0.38083 -0.38048 -0.34789 -0.34645 -0.34152 -0.33549 -0.31987 -0.30873 -0.30061 -0.28867 -0.27461 -0.24420 -0.24087 -0.23106 -0.20535 -0.18737 -0.08515 -0.04702 -0.04558 -0.03549 0.00814 0.02826 0.03263 0.08524 0.10562 0.11121 0.11507 0.11803 0.12693 0.13229 0.13340 0.13718 0.14783 0.15115 0.17595 0.18651 0.20685 0.21222 0.22062 0.22108 0.23789 0.23868 0.25851 0.25915 0.26455 0.27726 0.29039 0.29520 0.30155 0.31419 0.32701 0.32809 0.33616 0.35345 0.35575 0.35698 0.36168 0.36775 0.36893 0.37521 0.37821 0.38409 0.39085 0.39387 0.39471 0.40391 0.41933 0.42397 0.42605 0.42967 0.44216 0.44901 0.45605 0.46100 0.50577 0.51576 0.52185 0.53216 0.54797 0.56227 0.57181 0.58538 0.59060 0.60540 0.61256 0.62417 0.63460 0.66027 0.68117 0.69322 0.71453 0.73076 0.75696 0.79343 0.80468 0.84176 0.84935 0.89452 0.91657 0.92274 0.93135 0.94851 0.96474 0.99119 0.99723 1.00871 1.01989 1.08263 1.10380 1.11763 1.12707 1.17310 1.18156 1.21922 1.23264 1.27617 1.28216 1.41416 1.45731 1.46920 5.14594 5.19013 5.26524 7.50055 22.24941 22.40369 22.48934 22.55041 22.55617 22.56489 22.57429 22.65508 22.65999 22.66918 22.69134 22.74154 22.77138 22.78113 191.76136 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S C C C C C C C C C C C C C C H H H H H H H H H H 0.221108 0.485722 0.485721 -0.355390 -0.355390 -0.299204 -0.299204 -0.382777 -0.382778 -0.247771 -0.247771 -0.246125 -0.246126 -0.232954 -0.232953 0.208910 0.208910 0.237877 0.237877 0.255905 0.255905 0.231787 0.231787 0.233467 0.233468 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 S C C C C C C C C C C C C C C 0.221108 0.485722 0.485721 -0.355390 -0.355390 -0.090294 -0.090294 -0.144900 -0.144901 0.008134 0.008135 -0.014338 -0.014339 0.000514 0.000514 0.00000 -5.32312600e-08 4.16612034e-01 -5.82527488e-01 2.62210049e+02 -6.58623704e-05 1.63917936e+02 -7.79584250e-06 4.38892659e+00 8.89237327e+01 -12.7684 -8.0027 -4.2136 -0.0021 -0.0020 -0.0012 47.1786 91.3576 137.3605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1712 91.3554 137.3564 181.6514 238.7027 268.4103 280.2378 299.2125 383.1733 399.3293 417.7408 461.5691 464.7435 522.8575 542.5081 545.6857 580.2172 654.9977 658.1737 703.5857 710.4426 742.9063 754.1961 774.3484 777.2672 806.1024 861.9388 883.0389 886.7114 952.6900 955.0641 981.7561 988.2063 990.5600 1020.4022 1030.3562 1042.6485 1044.4224 1123.9825 1125.5840 1165.5760 1172.8806 1173.0931 1221.0278 1242.0463 1256.9469 1291.9010 1370.1666 1380.1972 1404.1451 1415.2722 1439.9691 1466.6686 1469.3247 1563.9710 1565.0768 1593.2145 1595.0786 1635.7796 3080.8346 3108.2976 3122.9653 3123.3574 3137.3715 3137.5510 3151.4607 3151.7662 3167.8404 3168.1841 5.7416 3.9738 4.1763 5.1013 4.2225 6.8078 5.0585 5.5606 3.4686 10.8282 4.7885 3.5704 3.1972 5.1768 5.8994 4.7907 3.2592 6.4539 6.2636 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