Gaussian 09 GINC-KIMIK2124 CBGUSER 000056131 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 548.81861 0 1 AuxInfo=1/0/N:7,9,8,15,12,16,14,11,10,13,3,2,1,5,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:25IIIOOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s1s10;s10;s5s6s9;s2s12;s11;s3s14s15;s7;s7;s8;s8;s9;s9;s12;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26100.inp" -scrdir="/scratch/" chk=000056131.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 127 127 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 14 15 15 11 14 16 8 10 13 25 13 8 9 17 18 19 20 13 21 22 11 12 15 14 23 16 16 24 2.0903 2.1058 2.1061 1.4204 1.371 1.3588 0.981 1.2232 1.5234 1.5297 1.0976 1.0976 1.098 1.0961 1.5115 1.0955 1.0955 1.391 1.3912 1.3949 1.3948 1.0874 1.395 1.3949 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 13 8 8 8 9 9 17 4 4 4 7 7 19 7 7 7 13 13 21 4 4 11 1 1 10 10 10 14 5 5 6 2 2 12 11 11 16 3 3 14 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 25 9 17 18 17 18 18 7 19 20 19 20 20 13 21 22 21 22 22 11 12 12 10 15 15 14 23 23 6 9 9 12 16 16 16 24 24 14 15 15 116.8457 111.8645 112.2538 109.4139 109.2147 110.078 110.3115 105.3316 109.9745 110.7616 108.7839 109.1566 109.7445 108.3951 111.8918 109.7761 109.7056 108.0649 108.2347 109.1065 121.5491 117.9194 120.5315 121.7128 118.5433 119.7439 119.7303 119.5594 120.7064 123.0939 111.413 125.4929 115.6011 124.3962 120.0028 119.9942 119.6778 120.328 124.3478 115.6548 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 25 25 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 21 21 22 22 4 4 12 12 4 4 11 11 1 1 10 10 10 10 23 23 2 2 12 12 11 11 24 24 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 8 8 8 10 10 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 7 19 20 11 12 6 9 4 19 20 4 19 20 4 19 20 13 21 22 13 21 22 13 21 22 5 6 5 6 5 6 1 15 1 15 14 23 14 23 16 24 16 24 2 16 2 16 3 15 3 15 3 14 3 14 -150.2511 -29.508 89.531 119.9964 -59.9976 0.0522 179.9096 179.2229 57.5181 -61.1424 56.7094 -64.9954 176.344 -58.1072 -179.8119 61.5275 178.4029 58.4282 -61.4565 -59.4603 -179.435 60.6803 56.3549 -63.6198 176.4956 178.8835 -1.2632 -60.145 119.7083 57.8867 -122.26 0.0122 179.999 -179.9939 -0.0071 -179.991 -0.7095 0.0149 179.2964 179.9938 -0.016 0.0067 179.9968 179.9886 -0.0223 0.7156 -179.2954 0.0266 -179.99 -179.9615 0.022 179.9707 -0.0141 -0.0194 179.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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= 6216 NPrTT= 30453 LenC2= 5613 LenP2D= 18516. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 5.22D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00344 0.00519 0.00546 0.01897 0.02072 0.02153 0.02159 0.02163 0.02166 0.02185 0.02201 0.02229 0.02347 0.02582 0.03662 0.03763 0.04774 0.04829 0.05100 0.05451 0.05632 0.08121 0.09235 0.11136 0.11986 0.13168 0.13792 0.13951 0.14144 0.15020 0.15591 0.15939 0.16005 0.21590 0.21855 0.22762 0.23226 0.23442 0.23978 0.24522 0.24884 0.25000 0.25065 0.25323 0.25616 0.29436 0.29952 0.30401 0.32992 0.33757 0.33953 0.33988 0.34065 0.34195 0.34389 0.35056 0.35223 0.36297 0.42708 0.42950 0.45674 0.46289 0.48452 0.49103 0.50780 0.51344 0.53820 0.90661 RFO step: Lambda=-1.28704773D-07. 1 2 3 0.00181371 0.00000289 0.00000000 0.00000149 0.00000022 0.00000022 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 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 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 4.03895 4.05765 4.05119 2.79124 2.62674 2.65221 1.88188 2.35992 2.89056 2.91083 2.08640 2.08611 2.09814 2.09815 2.86814 2.09386 2.09327 2.68744 2.67810 2.65664 2.67282 2.06356 2.67142 2.68331 2.06491 2.06917 1.90769 1.93475 1.90956 1.91132 1.92366 1.92361 1.85939 1.85642 1.90845 1.90901 1.94387 1.94447 1.90086 1.96032 1.94773 1.94847 1.87725 1.87883 1.84551 2.04607 2.16323 2.07388 2.09237 2.09110 2.09972 2.10848 2.09536 2.07935 2.13304 1.93033 2.21982 2.03544 2.15048 2.09727 2.10838 2.08746 2.08735 2.15953 2.04502 2.07863 -3.12808 -1.02708 1.05308 3.13052 -0.01112 -0.00095 3.14027 3.13246 1.05449 -1.07175 1.00740 -1.07057 3.08638 -1.02456 -3.10253 1.05442 -3.13719 1.03625 -1.02488 -1.02041 -3.13015 1.09190 1.02703 -1.08271 3.13934 3.12915 -0.01283 -1.00421 2.13699 0.97729 -2.16469 0.00297 -3.13909 -3.13858 0.00254 3.13920 -0.00257 -0.00244 3.13898 3.14042 -0.00205 -0.00070 3.14001 -3.13971 0.00048 0.00205 -3.14094 0.00090 3.14148 -3.13919 0.00139 3.13937 -0.00128 -0.00135 3.14119 -0.00001 0.00000 0.00000 0.00006 -0.00006 0.00004 -0.00004 -0.00014 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00004 -0.00004 -0.00002 0.00000 -0.00006 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00007 0.00002 -0.00008 0.00004 -0.00010 -0.00014 -0.00004 -0.00003 -0.00007 -0.00004 -0.00007 -0.00014 -0.00019 -0.00008 -0.00004 -0.00006 -0.00008 0.00000 0.00006 -0.00010 -0.00007 -0.00014 -0.00003 0.00008 0.00006 0.00009 -0.00010 0.00004 -0.00004 0.00006 -0.00006 0.00017 0.00004 -0.00031 -0.00040 0.00025 0.00025 0.00008 -0.00015 -0.00022 0.00018 0.00002 0.00011 0.00005 -0.00009 0.00004 0.00026 -0.00019 -0.00007 -0.00002 0.00008 -0.00006 -0.00002 0.00013 -0.00010 -0.00003 0.00003 0.00000 0.00008 -0.00010 0.00002 0.00004 -0.00002 -0.00002 -0.00092 -0.00128 -0.00114 -0.00002 0.00039 -0.00012 0.00047 -0.00043 -0.00036 -0.00057 -0.00037 -0.00030 -0.00051 -0.00027 -0.00020 -0.00041 -0.00070 -0.00088 -0.00077 -0.00079 -0.00097 -0.00086 -0.00085 -0.00103 -0.00092 0.00072 0.00135 0.00070 0.00133 0.00093 0.00156 0.00040 0.00024 0.00002 -0.00014 -0.00031 0.00001 0.00010 0.00042 -0.00010 0.00012 0.00006 0.00028 0.00027 0.00002 -0.00004 -0.00029 -0.00085 -0.00038 -0.00058 -0.00011 0.00051 0.00007 0.00028 -0.00016 -0.00010 0.00000 -0.00002 0.00029 -0.00003 0.00015 0.00000 -0.00003 -0.00003 0.00000 0.00005 0.00002 -0.00001 -0.00005 -0.00010 -0.00001 0.00006 -0.00011 0.00005 0.00011 -0.00001 0.00004 0.00005 0.00000 0.00001 -0.00018 -0.00015 -0.00014 -0.00007 0.00021 0.00005 -0.00002 -0.00003 -0.00026 -0.00010 0.00001 0.00014 0.00003 0.00017 -0.00006 0.00015 -0.00021 0.00021 -0.00006 -0.00003 -0.00006 0.00003 0.00003 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00011 0.00013 0.00000 0.00005 -0.00005 0.00000 -0.00006 0.00006 -0.00003 0.00001 0.00002 -0.00004 -0.00007 0.00008 -0.00033 0.00007 0.00047 0.00009 -0.00065 -0.00045 -0.00079 -0.00057 -0.00037 -0.00071 -0.00062 -0.00042 -0.00076 -0.00092 -0.00127 -0.00119 -0.00107 -0.00141 -0.00133 -0.00109 -0.00143 -0.00135 0.00286 0.00245 0.00316 0.00275 0.00320 0.00279 -0.00025 0.00006 -0.00063 -0.00032 0.00003 0.00013 0.00044 0.00054 0.00020 0.00010 -0.00011 -0.00021 0.00029 -0.00013 0.00019 -0.00023 -0.00060 -0.00076 -0.00016 -0.00031 0.00029 0.00043 0.00039 0.00053 -0.00010 -0.00001 0.00004 0.00031 -0.00011 0.00019 -0.00010 -0.00017 -0.00007 -0.00003 -0.00002 -0.00002 -0.00008 -0.00019 -0.00029 -0.00009 0.00002 -0.00017 -0.00002 0.00011 0.00004 -0.00006 -0.00002 -0.00013 -0.00002 -0.00010 -0.00009 -0.00005 -0.00016 0.00025 0.00000 0.00004 -0.00009 -0.00009 -0.00006 -0.00031 -0.00026 0.00028 0.00041 0.00002 0.00000 -0.00043 0.00039 -0.00003 0.00008 -0.00001 -0.00006 0.00007 0.00029 -0.00019 -0.00010 0.00001 0.00006 -0.00007 -0.00004 0.00002 0.00002 -0.00002 0.00008 -0.00006 0.00008 -0.00016 0.00008 0.00001 -0.00001 0.00000 -0.00095 -0.00135 -0.00106 -0.00035 0.00046 0.00035 0.00056 -0.00108 -0.00081 -0.00135 -0.00095 -0.00068 -0.00122 -0.00089 -0.00062 -0.00117 -0.00163 -0.00214 -0.00196 -0.00186 -0.00238 -0.00220 -0.00194 -0.00245 -0.00227 0.00358 0.00380 0.00386 0.00408 0.00413 0.00435 0.00015 0.00030 -0.00062 -0.00047 -0.00028 0.00014 0.00055 0.00097 0.00010 0.00022 -0.00005 0.00007 0.00056 -0.00010 0.00015 -0.00052 -0.00145 -0.00113 -0.00074 -0.00042 0.00079 0.00050 0.00067 0.00037 4.03884 4.05764 4.05123 2.79155 2.62664 2.65240 1.88178 2.35976 2.89049 2.91080 2.08639 2.08609 2.09806 2.09796 2.86785 2.09377 2.09329 2.68727 2.67807 2.65675 2.67287 2.06350 2.67140 2.68317 2.06489 2.06907 1.90760 1.93471 1.90940 1.91157 1.92367 1.92365 1.85930 1.85633 1.90840 1.90871 1.94361 1.94475 1.90128 1.96034 1.94773 1.94804 1.87764 1.87879 1.84560 2.04607 2.16317 2.07395 2.09266 2.09091 2.09962 2.10849 2.09542 2.07928 2.13300 1.93034 2.21984 2.03541 2.15056 2.09721 2.10846 2.08730 2.08743 2.15954 2.04501 2.07864 -3.12904 -1.02843 1.05202 3.13017 -0.01066 -0.00060 3.14083 3.13138 1.05368 -1.07310 1.00645 -1.07125 3.08515 -1.02545 -3.10315 1.05325 -3.13882 1.03411 -1.02685 -1.02227 -3.13253 1.08970 1.02510 -1.08516 3.13707 3.13273 -0.00904 -1.00035 2.14107 0.98142 -2.16035 0.00312 -3.13879 -3.13920 0.00208 3.13892 -0.00242 -0.00189 3.13995 3.14052 -0.00183 -0.00075 3.14008 -3.13915 0.00038 0.00220 -3.14146 -0.00055 3.14035 -3.13993 0.00097 3.14016 -0.00079 -0.00068 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000021 0.009431 0.001814 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.863002e-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 1 2 3 4 4 5 5 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 14 15 15 11 14 16 8 10 13 25 13 8 9 17 18 19 20 13 21 22 11 12 15 14 23 16 16 24 2.1373 2.1472 2.1438 1.4771 1.39 1.4035 0.9958 1.2488 1.5296 1.5403 1.1041 1.1039 1.1103 1.1103 1.5178 1.108 1.1077 1.4221 1.4172 1.4058 1.4144 1.092 1.4137 1.4199 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 13 8 8 8 9 9 17 4 4 4 7 7 19 7 7 7 13 13 21 4 4 11 1 1 10 10 10 14 5 5 6 2 2 12 11 11 16 3 3 14 4 5 7 7 7 7 7 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 10 8 8 25 25 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 21 21 22 22 4 4 12 12 4 4 11 11 1 1 10 10 10 10 23 23 2 2 12 12 11 11 24 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 8 8 8 10 10 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 7 19 20 11 12 6 9 4 19 20 4 19 20 4 19 20 13 21 22 13 21 22 13 21 22 5 6 5 6 5 6 1 15 1 15 14 23 14 23 16 24 16 24 2 16 2 16 3 15 3 15 3 14 3 -179.226 -58.8476 60.337 179.3655 -0.6371 -0.0546 179.9243 179.4766 60.4176 -61.4067 57.7196 -61.3394 176.8363 -58.7028 -177.7618 60.4139 -179.7479 59.373 -58.7213 -58.4654 -179.3445 62.5612 58.8446 -62.0345 179.8712 179.2873 -0.7352 -57.5372 122.4404 55.9946 -124.0278 0.1701 -179.8567 -179.8274 0.1458 179.8628 -0.147 -0.1399 179.8503 179.933 -0.1174 -0.0402 179.9094 -179.8921 0.0275 0.1176 -179.9628 0.0516 179.9938 -179.8625 0.0797 179.8725 -0.0735 -0.0771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 548.81861 AuxInfo=1/0/N:7,9,8,15,12,16,14,11,10,13,3,2,1,5,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:25IIIOOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s1s10;s10;s5s6s9;s2s12;s11;s3s14s15;s7;s7;s8;s8;s9;s9;s12;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.982077 0.000000 5.938860 3.772900 0.000000 3.264610 5.332876 6.255998 0.000000 7.866431 10.119182 11.621202 6.100440 0.000000 6.449753 9.968424 11.053778 5.109021 2.271046 0.000000 4.570661 7.168714 8.354283 2.411768 3.721747 2.824093 0.000000 4.246154 5.645801 7.013212 1.420409 4.906981 4.336650 1.523392 0.000000 5.906081 7.875004 9.346925 3.776740 2.372891 2.434665 1.529743 2.534941 0.000000 3.059587 4.315342 4.885035 1.370965 7.208267 6.361146 3.624964 2.378212 4.856545 0.000000 2.090262 4.891859 4.321488 2.410440 7.996066 6.986020 4.459790 3.467343 5.735270 1.391044 0.000000 4.367793 2.986315 4.409932 2.366677 7.780058 7.239862 4.418448 2.941967 5.418978 1.391221 2.415938 0.000000 6.645491 9.363212 10.690757 4.931405 1.358824 1.223188 2.519696 3.877910 1.511474 6.110650 6.862687 6.815243 0.000000 4.879521 2.105751 3.114062 3.646099 9.014432 8.537286 5.723195 4.252190 6.676428 2.409511 2.789642 1.394836 8.091654 0.000000 3.016836 4.409954 2.987527 3.674790 9.201532 8.323145 5.755239 4.631338 6.935657 2.409576 1.394896 2.789871 8.131689 2.416076 0.000000 4.338395 3.114352 2.106147 4.152840 9.660696 9.017488 6.289298 4.947567 7.344630 2.782334 2.415930 2.416118 8.678319 1.395018 1.394862 0.000000 3.891838 7.622989 8.308665 2.640036 4.019456 2.784129 1.097551 2.153335 2.167374 3.725153 4.226416 4.764172 2.767975 5.966606 5.546715 6.295618 0.000000 4.887013 7.583028 8.874551 2.647724 4.017693 2.731433 1.097594 2.150818 2.170367 4.004541 4.881541 4.804418 2.747545 6.167666 6.228024 6.774498 1.745385 0.000000 4.303471 5.411588 6.611979 2.080594 5.030365 4.777734 2.150376 1.098002 2.751284 2.502641 3.402455 2.933691 4.165267 4.038014 4.390465 4.651891 2.509082 3.056095 0.000000 5.200406 5.348114 7.300695 2.054670 5.064353 4.757899 2.156473 1.096107 2.788319 2.876846 4.168011 2.978597 4.176677 4.316007 5.208594 5.268500 3.060749 2.490717 1.779507 0.000000 6.644583 7.675564 9.578006 4.080250 2.623546 3.108906 2.162014 2.768718 1.095516 5.138479 6.202646 5.455636 2.124063 6.731992 7.350482 7.579752 3.071861 2.526684 3.078583 2.572198 0.000000 5.932773 7.752111 9.071031 4.086788 2.609144 3.123616 2.161093 2.791547 1.095485 4.937300 5.703143 5.446813 2.126233 6.573662 6.787586 7.170368 2.502972 3.072685 2.556247 3.165164 1.784909 0.000000 5.205864 3.018172 5.276658 2.583308 7.434019 7.066113 4.284966 2.800225 5.120671 2.147226 3.396542 1.087407 6.550064 2.162649 3.877173 3.406261 4.866591 4.589729 2.941932 2.436152 4.947003 5.240871 0.000000 3.064744 5.273604 3.012962 4.558122 9.910886 8.943449 6.526531 5.534118 7.718562 3.394158 2.152381 3.877977 8.828636 3.404419 1.088119 2.159270 6.170580 7.005454 5.256497 6.200227 8.225796 7.525895 4.965253 0.000000 8.451259 11.068351 12.491287 6.871865 0.981046 2.394785 4.462446 5.755729 3.248310 8.023209 8.755412 8.665487 1.949810 9.914825 9.993534 10.521094 4.642284 4.631513 5.925017 5.947620 3.529847 3.520665 8.339907 10.661435 0.000000 0.2094679 0.0787567 0.0592825 -9.97667 -9.97411 -9.96791 -9.96483 -9.94280 -9.93793 -9.92704 -9.90696 -1.04574 -1.00660 -0.95906 -0.83308 -0.75759 -0.74394 -0.72853 -0.68283 -0.67210 -0.64636 -0.62788 -0.60421 -0.58372 -0.54421 -0.54265 -0.49938 -0.47443 -0.46530 -0.45665 -0.43848 -0.43395 -0.42359 -0.42069 -0.39714 -0.37630 -0.37305 -0.36873 -0.35112 -0.34353 -0.34098 -0.32987 -0.32462 -0.30799 -0.29723 -0.28940 -0.27983 -0.26482 -0.25520 -0.24634 -0.24222 -0.23905 -0.23334 -0.22740 -0.21410 -0.09534 -0.07329 -0.06750 -0.06245 -0.04972 -0.04503 0.01319 0.02725 0.02960 0.03510 0.03686 0.04037 0.04737 0.05279 0.05407 0.06416 0.06446 0.08363 0.08677 0.10553 0.11799 0.13436 0.14868 0.15732 0.16465 0.17298 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03504 0.96513 1.00424 0.76852 1.06309 0.71230 0.37883 0.83660 0.02862 0.01981 0.02829 1.03697 0.96865 1.01632 0.75741 1.06122 0.73500 0.36785 0.84061 0.02480 0.00717 0.02583 1.03676 0.96687 0.73651 1.07750 1.01964 0.33127 0.82750 0.78037 0.00816 0.02212 0.02337 1.13218 0.85953 0.93318 0.89399 0.99548 1.26984 1.21945 0.15983 0.39372 0.40012 1.13229 0.85944 0.95182 0.86824 1.02058 1.22465 1.23279 0.20473 0.44052 0.46149 1.13249 0.85920 0.97600 0.84004 1.29295 1.05558 1.04885 0.42106 0.25070 0.33427 1.17422 0.81420 0.72470 0.61716 0.84791 0.90944 0.93286 0.04300 0.13698 0.19477 1.17434 0.81415 0.74567 0.60871 0.83799 0.87027 0.90895 0.04796 0.12086 0.15853 1.17419 0.81422 0.72756 0.62060 0.85469 0.92035 0.93506 0.08474 0.16300 0.18284 1.17435 0.81392 0.77484 0.24789 0.80262 0.94906 0.82389 0.02097 -0.30221 0.12443 1.17443 0.81391 0.73643 0.76012 0.90565 0.83157 0.84104 0.19627 0.04538 0.28549 1.17431 0.81399 0.75508 0.49957 0.89957 0.93502 0.81703 -0.02076 0.14254 0.21978 1.17460 0.81398 0.81020 0.20115 0.89110 0.81627 0.75053 0.11862 0.11383 0.14299 1.17446 0.81393 0.73848 0.71205 0.89692 0.82794 0.83669 0.04390 0.01971 0.23510 1.17437 0.81398 0.76010 0.47786 0.89621 0.93277 0.80054 -0.06953 0.09559 0.18235 1.17444 0.81397 0.73866 0.70596 0.80997 0.92305 0.83512 0.08214 0.02614 0.23388 0.51257 0.24328 0.51245 0.24730 0.51927 0.27599 0.52300 0.27336 0.51100 0.24213 0.51097 0.24063 0.51256 0.21048 0.51282 0.20061 0.47734 0.14079 -1.7949 -2.1001 -1.6250 3.2051 -129.7269 -134.3693 -140.3007 8.5889 3.9310 -5.4317 5.0721 0.4297 -5.5018 8.5889 3.9310 -5.4317 -523.3435 -11.7818 38.3162 -119.7084 -32.9940 -37.9721 -149.7473 -5.3081 16.0423 8.2036 -9697.5456 -2628.2956 -479.4097 565.4603 343.4847 232.6451 7.2697 217.6970 33.9730 -2354.7813 -1938.7107 -570.1274 -77.1578 61.4055 114.3088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 548.81861 AuxInfo=1/0/N:7,9,8,15,12,16,14,11,10,13,3,2,1,5,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:25IIIOOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s1s10;s10;s5s6s9;s2s12;s11;s3s14s15;s7;s7;s8;s8;s9;s9;s12;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.109300 0.000000 6.090668 3.780294 0.000000 3.183488 5.521342 6.378420 0.000000 8.756386 9.923477 12.168931 6.149166 0.000000 7.143531 9.971137 11.524564 5.161846 2.323362 0.000000 5.075985 7.142730 8.677507 2.407201 3.773859 2.889709 0.000000 4.636528 5.617819 7.274646 1.477061 4.930321 4.404032 1.529620 0.000000 6.612867 7.731815 9.779383 3.792227 2.402558 2.480790 1.540346 2.527818 0.000000 3.101524 4.411823 4.992108 1.390012 7.373604 6.536268 3.720982 2.465080 4.976597 0.000000 2.137318 4.972262 4.407778 2.400767 8.549473 7.440695 4.796424 3.756061 6.187436 1.422131 0.000000 4.430371 3.054967 4.474664 2.477995 7.708764 7.276745 4.387120 2.889965 5.334887 1.417187 2.444235 0.000000 7.397251 9.243557 11.156964 4.947166 1.403488 1.248818 2.540046 3.887243 1.517756 6.245404 7.331345 6.761952 0.000000 4.964680 2.147213 3.155960 3.757700 9.097057 8.685443 5.796055 4.304263 6.736463 2.462134 2.827397 1.414398 8.173769 0.000000 3.087398 4.470449 3.064679 3.695990 9.810187 8.813454 6.101534 4.917562 7.420206 2.452856 1.405832 2.814932 8.641018 2.442729 0.000000 4.434124 3.151871 2.143796 4.239073 10.068562 9.380915 6.536435 5.152714 7.670776 2.850554 2.457022 2.451194 9.026353 1.413653 1.419944 0.000000 4.840141 7.611335 8.875130 2.620142 4.079438 2.834766 1.104077 2.163608 2.183371 3.944321 4.841170 4.774305 2.786479 6.139318 6.181275 6.748309 0.000000 4.862625 7.623029 8.900500 2.629819 4.088359 2.831859 1.103921 2.164786 2.183215 3.959904 4.863358 4.785811 2.789318 6.155374 6.205706 6.770314 1.769572 0.000000 5.176768 5.261274 7.201615 2.121559 5.091189 4.864070 2.193281 1.110285 2.799102 2.749791 4.080319 2.831302 4.211062 4.174496 5.095228 5.147921 2.533012 3.099264 0.000000 5.184049 5.276867 7.224318 2.121972 5.108240 4.865571 2.193721 1.110294 2.807635 2.760701 4.093878 2.843884 4.219755 4.191549 5.113071 5.167476 3.098516 2.528983 1.806810 0.000000 7.074455 7.540475 9.815599 4.141747 2.618193 3.166843 2.203810 2.796005 1.108023 5.193132 6.468214 5.369640 2.132130 6.728746 7.624834 7.751724 3.114010 2.561391 3.161916 2.619072 0.000000 7.059234 7.521791 9.787973 4.133606 2.607543 3.175397 2.204112 2.791386 1.107713 5.178011 6.449295 5.354247 2.133087 6.708724 7.601968 7.728179 2.565372 3.113963 2.604591 3.166874 1.766538 0.000000 5.280907 3.064435 5.323136 2.748125 7.039628 6.913305 4.079102 2.557577 4.745029 2.179675 3.438317 1.091988 6.237442 2.167266 3.906866 3.433913 4.603998 4.607375 2.318267 2.323486 4.671540 4.661889 0.000000 3.141172 5.329663 3.090513 4.564702 10.713105 9.566121 6.961186 5.880845 8.344623 3.440330 2.165186 3.907634 9.494372 3.432612 1.092705 2.177808 6.959728 6.986853 6.098059 6.116565 8.588650 8.564159 4.999571 0.000000 9.329594 10.895056 13.047291 6.908999 0.995847 2.401240 4.503376 5.778664 3.272635 8.185322 9.298690 8.607196 1.971168 10.006690 10.597871 10.930776 4.684879 4.693240 5.983601 5.999001 3.532949 3.526279 7.980609 11.462571 0.000000 0.1851674 0.0782614 0.0550707 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 6216 NPrTT= 30453 LenC2= 5566 LenP2D= 18255. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 5.86D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -645.354860553189 -645.324500836150 0.030359717038 -645.528973460353 -0.204472624202 -645.421101929882 0.107871530470 -645.579857385688 -0.158755455806 -645.606811264364 -0.026953878676 -645.607318094830 -0.000506830466 -645.607400400959 -0.000082306128 -645.607413952144 -0.000013551185 -645.607417006033 -0.000003053889 -645.607417049542 -0.000000043509 -645.607417089213 -0.000000039671 -645.607417090881 -0.000000001668 -645.607417090944 -0.000000000064 -645.607417090983 -0.000000000039 -645.607417090970 0.000000000013 -645.607417091 16 6.196723184940e+02 -3.322090536425e+03 1.142361699854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788766. IVT= 119417 IEndB= 119417 NGot= 4160749568 MDV= 4024974996 LenX= 4024974996 LenY= 4024941794 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.06165499e-01 -8.26259340e-01 -6.39307388e-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 53 53 53 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.009421385 0.012545310 0.000517342 0.008330952 -0.011543725 -0.000214943 0.012776041 -0.001897681 -0.004147622 -0.002928576 0.031748520 0.018035518 -0.008857698 -0.023580712 -0.017582686 -0.012482944 0.035701278 0.020943416 -0.000025867 0.007681333 0.006095786 -0.022393870 -0.018320328 -0.012100461 0.004537836 0.003974623 0.004029793 -0.007818464 -0.008201844 0.003375014 0.003641391 0.010944620 -0.001835753 0.005980489 -0.007699386 -0.000197955 0.025250286 -0.013649927 -0.003547309 0.001033097 -0.011855419 0.001772094 0.000702935 0.010077787 -0.000693190 0.011925905 0.001239543 -0.004284324 0.001095811 0.004370712 -0.002399859 -0.001915226 -0.000040683 0.004740226 0.004248523 -0.001696966 -0.007271168 -0.001497170 -0.010571598 0.001845254 -0.001047983 -0.008739006 -0.001875582 -0.000093258 -0.005327784 -0.007049891 -0.002118147 -0.002370135 0.001346930 0.001463673 0.001699944 -0.000975438 -0.010386352 0.005511524 0.001474809 0.035701278 0.010391026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.626065207960 -645.626113956364 -0.000048748404 -645.626114061932 -0.000000105568 -645.626114102578 -0.000000040646 -645.626114260169 -0.000000157591 -645.626114268524 -0.000000008355 -645.626114268968 -0.000000000444 -645.626114269028 -0.000000000060 -645.626114269036 -0.000000000008 -645.626114269 9 6.187714431041e+02 -3.284510362944e+03 1.124099633294e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788766. IVT= 119417 IEndB= 119417 NGot= 4160749568 MDV= 4024974996 LenX= 4024974996 LenY= 4024941794 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= 16471 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 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 -18.823037 -18.818030 -18.781516 -10.053180 -9.999832 -9.980823 -9.979063 -9.974955 -9.970583 -9.944567 -9.942012 -9.939126 -9.920849 -1.029809 -0.997619 -0.950420 -0.819313 -0.759568 -0.734432 -0.720097 -0.682866 -0.665197 -0.642818 -0.624714 -0.603475 -0.571356 -0.546207 -0.537868 -0.499583 -0.467376 -0.466499 -0.456166 -0.432981 -0.431923 -0.422409 -0.420220 -0.386759 -0.373508 -0.368393 -0.366154 -0.355992 -0.345861 -0.339918 -0.331394 -0.328941 -0.314122 -0.305017 -0.289566 -0.287776 -0.262646 -0.260216 -0.247523 -0.244434 -0.238041 -0.231733 -0.225489 -0.208289 -0.101591 -0.075467 -0.071993 -0.064652 -0.058921 -0.053471 0.011550 0.020325 0.030953 0.034625 0.035475 0.040224 0.043898 0.049812 0.053409 0.056055 0.061647 0.074281 0.077727 0.094785 0.117389 0.130682 0.131692 0.134974 0.142085 0.153769 0.166997 0.169531 0.187910 0.192704 0.200138 0.209310 0.217033 0.217466 0.239456 0.251600 0.255000 0.262742 0.283533 0.284748 0.300253 0.314428 0.325417 0.341829 0.342269 0.357454 0.361329 0.363976 0.371572 0.375262 0.387889 0.389029 0.395717 0.400898 0.409078 0.416501 0.435122 0.450755 0.451907 0.470725 0.480337 0.483491 0.486161 0.489675 0.518428 0.550585 0.596228 0.600263 0.612455 0.631028 0.640287 0.661122 0.716480 0.723685 0.750145 0.759614 0.765830 0.790117 0.793190 0.823446 0.829599 0.834370 0.849649 0.869663 0.905474 0.915001 0.932234 0.942092 0.975745 0.984811 1.010718 1.032446 1.034682 1.056323 1.088578 1.096663 1.121459 1.127563 1.174942 1.212572 1.235478 1.269645 1.283897 1.371276 1.437139 1.551285 1.669022 1.779276 12.304233 13.483886 14.023128 22.241643 22.369484 22.486849 22.492299 22.552420 22.589859 22.623172 22.648806 22.666032 22.769177 41.439241 41.508574 41.540913 29.116163 29.115639 29.117156 15.957924 15.956327 15.957326 15.958679 15.957499 15.956376 15.954597 15.953935 15.956093 15.956683 2.512319 2.528171 2.857037 1.495340 1.458611 1.364438 1.527258 1.483026 0.648900 0.860136 0.988644 1.532171 1.580399 1.446091 1.660556 1.493733 0.969521 1.394197 1.547392 1.382608 1.257571 2.141872 1.263126 1.238458 1.593128 1.185436 1.309819 1.465206 1.931997 1.461839 1.262777 1.279974 1.112473 1.794805 2.238618 1.153589 0.573902 0.947754 2.438331 0.707613 0.628686 0.596186 0.904560 1.253058 1.185713 1.277698 1.405668 2.265037 1.635194 1.385437 0.448454 1.636002 0.652934 0.205156 0.693616 1.143820 0.462605 0.388830 0.442831 0.329415 0.439370 0.849531 1.428018 1.165195 1.208927 1.518459 1.432382 2.487556 1.574409 1.612376 1.403555 1.545550 1.378406 1.333512 1.359820 1.365332 1.618149 1.632974 1.434925 1.102176 1.687147 1.066624 1.284892 1.528179 1.498632 1.345054 1.664746 1.685242 1.368934 2.120637 1.350141 1.968736 1.638306 1.474421 2.366416 1.325342 2.354302 2.019118 2.234491 2.025129 2.143063 1.516986 1.521758 2.381377 2.150312 2.717069 2.435129 1.483876 2.757910 2.327787 2.280134 2.549264 2.931219 2.683908 2.444451 2.133897 1.236251 1.199966 2.635754 1.306859 2.143010 2.120899 1.753771 2.638325 2.769187 2.361938 2.739197 2.905734 2.736539 2.826290 2.684124 2.641545 2.602037 2.970241 2.796295 2.500514 2.531957 2.507549 2.553605 2.374192 2.727404 2.529577 2.012542 2.748059 2.346336 2.649882 2.465571 2.793757 2.959362 4.786649 5.165645 5.353150 2.812191 2.943825 2.940554 57.386522 57.404873 57.342333 57.403856 57.384169 57.396100 57.377694 57.374128 57.360463 57.367726 105.854710 105.843020 105.841453 6.187714431041D+02 PT1979.800S 2017-05-24T17:42:09.000+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 I I I O O O C C C C C C C C C C H H H H H H H H H 0.159530 0.158181 0.169924 -0.257312 -0.396536 -0.211144 -0.395238 -0.287422 -0.477243 0.570236 -0.590292 -0.236135 0.166743 -0.299178 -0.064239 -0.343321 0.244151 0.240249 0.204733 0.203638 0.246867 0.248398 0.276960 0.286575 0.381874 0.00000 -9.98082 -9.97906 -9.97496 -9.97058 -9.94457 -9.94201 -9.93913 -9.92085 -1.02981 -0.99762 -0.95042 -0.81931 -0.75957 -0.73443 -0.72010 -0.68287 -0.66520 -0.64282 -0.62471 -0.60347 -0.57136 -0.54621 -0.53787 -0.49958 -0.46738 -0.46650 -0.45617 -0.43298 -0.43192 -0.42241 -0.42022 -0.38676 -0.37351 -0.36839 -0.36615 -0.35599 -0.34586 -0.33992 -0.33139 -0.32894 -0.31412 -0.30502 -0.28957 -0.28778 -0.26265 -0.26022 -0.24752 -0.24443 -0.23804 -0.23173 -0.22549 -0.20829 -0.10159 -0.07547 -0.07199 -0.06465 -0.05892 -0.05347 0.01155 0.02033 0.03095 0.03462 0.03547 0.04022 0.04390 0.04981 0.05341 0.05605 0.06165 0.07428 0.07773 0.09478 0.11739 0.13068 0.13169 0.13497 0.14209 0.15377 0.16700 0.16953 0.18791 0.19270 0.20014 0.20931 0.21703 0.21747 0.23946 0.25160 0.25500 0.26274 0.28353 0.28475 0.30025 0.31443 0.32542 0.34183 0.34227 0.35745 0.36133 0.36398 0.37157 0.37526 0.38789 0.38903 0.39572 0.40090 0.40908 0.41650 0.43512 0.45075 0.45191 0.47073 0.48034 0.48349 0.48616 0.48968 0.51843 0.55058 0.59623 0.60026 0.61246 0.63103 0.64029 0.66112 0.71648 0.72368 0.75015 0.75961 0.76583 0.79012 0.79319 0.82345 0.82960 0.83437 0.84965 0.86966 0.90547 0.91500 0.93223 0.94209 0.97574 0.98481 1.01072 1.03245 1.03468 1.05632 1.08858 1.09666 1.12146 1.12756 1.17494 1.21257 1.23548 1.26965 1.28390 1.37128 1.43714 1.55129 1.66902 1.77928 12.30423 13.48389 14.02313 22.24164 22.36948 22.48685 22.49230 22.55242 22.58986 22.62317 22.64881 22.66603 22.76918 41.43924 41.50857 41.54091 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 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 -18.82304 -18.81803 -18.78152 -10.05318 -9.99983 -9.98082 -9.97906 -9.97496 -9.97058 -9.94457 -9.94201 -9.93913 -9.92085 -1.02981 -0.99762 -0.95042 -0.81931 -0.75957 -0.73443 -0.72010 -0.68287 -0.66520 -0.64282 -0.62471 -0.60347 -0.57136 -0.54621 -0.53787 -0.49958 -0.46738 -0.46650 -0.45617 -0.43298 -0.43192 -0.42241 -0.42022 -0.38676 -0.37351 -0.36839 -0.36615 -0.35599 -0.34586 -0.33992 -0.33139 -0.32894 -0.31412 -0.30502 -0.28957 -0.28778 -0.26265 -0.26022 -0.24752 -0.24443 -0.23804 -0.23173 -0.22549 -0.20829 -0.10159 -0.07547 -0.07199 -0.06465 -0.05892 -0.05347 0.01155 0.02033 0.03095 0.03462 0.03547 0.04022 0.04390 0.04981 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03601 0.96285 1.03533 0.73325 1.05633 0.76067 0.34888 0.84279 0.03034 0.01426 0.02934 1.03784 0.96660 1.04260 0.72480 1.05733 0.78061 0.34084 0.84576 0.02608 0.00524 0.02748 1.03740 0.96501 0.68506 1.07726 1.06249 0.27854 0.83066 0.85120 0.00450 0.02325 0.02714 1.13234 0.85932 0.94707 0.90602 0.97911 1.14695 1.30329 0.18011 0.33707 0.45773 1.13238 0.85937 0.95480 0.89054 1.00211 1.17549 1.26520 0.21281 0.40835 0.51487 1.13255 0.85915 0.97912 0.85393 1.29199 1.06881 1.01142 0.42489 0.23002 0.37033 1.17424 0.81421 0.72321 0.63511 0.83592 0.88836 0.95474 0.04208 0.09668 0.23224 1.17442 0.81412 0.74538 0.63933 0.82245 0.79535 0.96373 0.06090 0.09345 0.18706 1.17422 0.81423 0.72536 0.63836 0.84571 0.90810 0.93889 0.07702 0.14490 0.20561 1.17442 0.81401 0.77612 0.26773 0.78171 0.93862 0.82219 -0.03360 -0.26556 0.17021 1.17447 0.81396 0.73407 0.76659 0.91163 0.79850 0.83379 0.18554 0.05277 0.29268 1.17430 0.81409 0.74990 0.50674 0.90769 0.91669 0.81728 -0.02350 0.09707 0.25905 1.17471 0.81396 0.81081 0.23825 0.88328 0.82462 0.70524 0.11376 0.06766 0.18603 1.17452 0.81393 0.73802 0.73166 0.90561 0.80203 0.81552 0.00563 0.04715 0.26325 1.17441 0.81403 0.76013 0.49670 0.91381 0.92331 0.77228 -0.03615 0.06010 0.19650 1.17449 0.81401 0.73799 0.70840 0.78728 0.90911 0.83768 0.07160 0.02588 0.27089 0.50873 0.24778 0.50888 0.24718 0.51360 0.27300 0.51362 0.27267 0.50535 0.24389 0.50547 0.24386 0.51350 0.20465 0.51037 0.21127 0.47214 0.14659 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 I I I O O O C C C C C C C C C C H H H H H H H H H 0.149938 0.144827 0.157493 -0.249020 -0.415892 -0.222210 -0.396782 -0.296178 -0.472402 0.554152 -0.563975 -0.219327 0.181689 -0.297318 -0.075121 -0.337314 0.243491 0.243942 0.213396 0.213705 0.250754 0.250665 0.281852 0.278364 0.381269 0.00000 -9.22364198e-01 -1.03878923e+00 -1.15841729e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3444 -2.6403 -0.2944 3.5432 -131.6754 -137.2677 -139.2776 10.9172 1.2332 0.1962 4.3982 -1.1942 -3.2040 10.9172 1.2332 0.1962 -538.4025 -4.9115 -1.6533 -123.0967 -44.2698 -6.8014 -174.2314 -5.8987 1.4348 4.7477 -10369.8744 -3006.4333 -247.4788 555.8095 30.4522 106.8039 -119.3954 -26.4716 -154.0420 -2608.5326 -2063.9210 -601.7751 -50.9051 -24.1442 79.3780 0 -645.6261143 9.893E-9 4.234E-5 3.2699173,-0.8878245,-2.3820929,8.1166422,0.916836,0.1458795 C01 [X(C10H9I3O3)] -0.9223642 -1.0387892 -0.1158417 @ 0.000012395 -0.000001673 0.000024025 -0.000002117 0.000006245 -0.000037558 0.000002974 0.000012554 0.000007555 0.000093211 0.000054929 0.000003719 -0.000057283 -0.000027917 0.000021225 0.000032944 -0.000137080 -0.000014712 0.000028321 -0.000018478 0.000010156 -0.000052683 -0.000141233 -0.000003666 -0.000073024 -0.000037906 0.000050594 0.000005915 0.000019144 0.000059227 -0.000107598 -0.000011201 0.000006519 -0.000040726 0.000009251 -0.000010313 0.000039334 0.000156845 -0.000006700 0.000039028 0.000014166 0.000007288 0.000049632 -0.000030123 -0.000007955 -0.000029347 0.000015686 -0.000003090 0.000003198 0.000004924 0.000008216 -0.000015516 0.000000477 -0.000004609 -0.000017202 0.000038737 -0.000002580 0.000016677 0.000041108 -0.000021982 0.000021168 -0.000004912 -0.000037364 0.000015393 0.000042659 -0.000030078 0.000018393 0.000007340 -0.000016936 -0.000017417 0.000008668 0.000009655 0.000034331 -0.000022210 -0.000010636 548.81861 AuxInfo=1/0/N:7,9,8,15,12,16,14,11,10,13,3,2,1,5,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:25IIIOOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s1s10;s10;s5s6s9;s2s12;s11;s3s14s15;s7;s7;s8;s8;s9;s9;s12;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000056131 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9I3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 548.81861 0 1 AuxInfo=1/0/N:7,9,8,15,12,16,14,11,10,13,3,2,1,5,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:25IIIOOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s1s10;s10;s5s6s9;s2s12;s11;s3s14s15;s7;s7;s8;s8;s9;s9;s12;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32412.inp" -scrdir="/scratch/" chk=000056131-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000056131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 127 127 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000510 0.000126 0.089248 0.024433 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.149101e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 896.0131559526 181 405 181 57 57 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 0 548.81861 AuxInfo=1/0/N:7,9,8,15,12,16,14,11,10,13,3,2,1,5,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:25IIIOOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s1s10;s10;s5s6s9;s2s12;s11;s3s14s15;s7;s7;s8;s8;s9;s9;s12;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.109301 0.000000 6.090668 3.780293 0.000000 3.183489 5.521342 6.378420 0.000000 8.756387 9.923478 12.168931 6.149166 0.000000 7.143531 9.971137 11.524563 5.161845 2.323361 0.000000 5.075985 7.142730 8.677507 2.407201 3.773859 2.889709 0.000000 4.636529 5.617819 7.274645 1.477062 4.930321 4.404032 1.529620 0.000000 6.612867 7.731815 9.779382 3.792227 2.402558 2.480790 1.540346 2.527818 0.000000 3.101525 4.411822 4.992108 1.390013 7.373604 6.536268 3.720982 2.465081 4.976597 0.000000 2.137318 4.972262 4.407777 2.400767 8.549474 7.440695 4.796425 3.756062 6.187436 1.422131 0.000000 4.430371 3.054967 4.474663 2.477996 7.708765 7.276745 4.387121 2.889965 5.334886 1.417187 2.444234 0.000000 7.397251 9.243557 11.156964 4.947166 1.403488 1.248818 2.540046 3.887243 1.517757 6.245405 7.331346 6.761952 0.000000 4.964680 2.147214 3.155959 3.757700 9.097057 8.685443 5.796055 4.304263 6.736462 2.462134 2.827397 1.414397 8.173769 0.000000 3.087398 4.470449 3.064678 3.695991 9.810188 8.813454 6.101535 4.917563 7.420207 2.452857 1.405832 2.814932 8.641019 2.442728 0.000000 4.434124 3.151871 2.143796 4.239074 10.068562 9.380915 6.536436 5.152714 7.670776 2.850554 2.457022 2.451194 9.026353 1.413653 1.419943 0.000000 4.840141 7.611336 8.875130 2.620142 4.079438 2.834766 1.104077 2.163609 2.183371 3.944321 4.841170 4.774305 2.786479 6.139318 6.181275 6.748309 0.000000 4.862625 7.623029 8.900500 2.629820 4.088358 2.831859 1.103921 2.164787 2.183215 3.959904 4.863358 4.785812 2.789318 6.155374 6.205707 6.770314 1.769572 0.000000 5.176768 5.261274 7.201615 2.121559 5.091190 4.864070 2.193281 1.110286 2.799102 2.749791 4.080319 2.831302 4.211063 4.174496 5.095228 5.147921 2.533013 3.099264 0.000000 5.184049 5.276867 7.224317 2.121972 5.108241 4.865571 2.193722 1.110293 2.807635 2.760701 4.093878 2.843884 4.219756 4.191548 5.113071 5.167476 3.098516 2.528984 1.806811 0.000000 7.074456 7.540475 9.815599 4.141748 2.618194 3.166843 2.203811 2.796005 1.108023 5.193133 6.468215 5.369641 2.132130 6.728747 7.624835 7.751725 3.114011 2.561391 3.161917 2.619072 0.000000 7.059235 7.521792 9.787973 4.133606 2.607544 3.175397 2.204111 2.791386 1.107713 5.178012 6.449295 5.354248 2.133087 6.708725 7.601969 7.728180 2.565373 3.113963 2.604591 3.166875 1.766538 0.000000 5.280908 3.064436 5.323136 2.748125 7.039628 6.913305 4.079102 2.557577 4.745028 2.179675 3.438317 1.091989 6.237442 2.167266 3.906867 3.433914 4.603998 4.607375 2.318267 2.323485 4.671541 4.661889 0.000000 3.141172 5.329663 3.090513 4.564702 10.713105 9.566120 6.961186 5.880845 8.344622 3.440330 2.165185 3.907634 9.494372 3.432612 1.092704 2.177808 6.959728 6.986853 6.098059 6.116564 8.588651 8.564159 4.999571 0.000000 9.329594 10.895056 13.047290 6.908998 0.995846 2.401240 4.503376 5.778664 3.272635 8.185322 9.298690 8.607196 1.971167 10.006689 10.597871 10.930776 4.684879 4.693239 5.983601 5.999000 3.532948 3.526279 7.980609 11.462571 0.000000 C10H9I3O3 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 0 548.81861 AuxInfo=1/0/N:7,9,8,15,12,16,14,11,10,13,3,2,1,5,6,4/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1/rA:25IIIOOO1CCCC3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s4s7;s7;s4;s1s10;s10;s5s6s9;s2s12;s11;s3s14s15;s7;s7;s8;s8;s9;s9;s12;s15;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.1851674 0.0782614 0.0550707 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= 6216 NPrTT= 30453 LenC2= 5566 LenP2D= 18255. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 5.86D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -645.388311987749 -645.333935236863 0.054376750887 -645.536368304377 -0.202433067515 -645.393289821778 0.143078482600 -645.604925244067 -0.211635422290 -645.624564800146 -0.019639556079 -645.625945156003 -0.001380355857 -645.626078016325 -0.000132860322 -645.626100208593 -0.000022192268 -645.626103693232 -0.000003484639 -645.626103874263 -0.000000181031 -645.626103945031 -0.000000070768 -645.626103945594 -0.000000000563 -645.626103945744 -0.000000000150 -645.626103945785 -0.000000000042 -645.626103945762 0.000000000024 -645.626103946 16 6.187708086822e+02 -3.284507911255e+03 1.124097842675e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788696. IVT= 119347 IEndB= 119347 NGot= 939524096 MDV= 803749594 LenX= 803749594 LenY= 803716392 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523661 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138677078. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.06D-15 1.28D-09 XBig12= 4.68D+02 1.03D+01. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.06D-15 1.28D-09 XBig12= 1.27D+02 3.69D+00. 75 vectors produced by pass 2 Test12= 9.06D-15 1.28D-09 XBig12= 8.65D-01 1.55D-01. 75 vectors produced by pass 3 Test12= 9.06D-15 1.28D-09 XBig12= 1.21D-03 4.61D-03. 63 vectors produced by pass 4 Test12= 9.06D-15 1.28D-09 XBig12= 2.61D-07 5.59D-05. 15 vectors produced by pass 5 Test12= 9.06D-15 1.28D-09 XBig12= 9.18D-11 1.11D-06. 2 vectors produced by pass 6 Test12= 9.06D-15 1.28D-09 XBig12= 1.52D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 383 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.125 -28.694 229.720 -0.631 -0.199 73.292 440.710 -71.946 425.025 -1.689 -0.304 111.223 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1352.200S 2017-05-24T17:48:13.000+02:00 -18.82304 -18.81805 -18.78152 -10.05319 -9.99986 -9.98084 -9.97908 -9.97499 -9.97060 -9.94459 -9.94203 -9.93913 -9.92086 -1.02981 -0.99764 -0.95042 -0.81934 -0.75958 -0.73445 -0.72012 -0.68288 -0.66521 -0.64285 -0.62473 -0.60349 -0.57137 -0.54622 -0.53788 -0.49960 -0.46738 -0.46652 -0.45618 -0.43300 -0.43193 -0.42241 -0.42024 -0.38678 -0.37352 -0.36842 -0.36616 -0.35600 -0.34587 -0.33994 -0.33142 -0.32895 -0.31413 -0.30503 -0.28957 -0.28779 -0.26269 -0.26024 -0.24752 -0.24445 -0.23810 -0.23174 -0.22551 -0.20831 -0.10162 -0.07550 -0.07202 -0.06465 -0.05894 -0.05349 0.01155 0.02032 0.03097 0.03462 0.03548 0.04022 0.04389 0.04978 0.05339 0.05603 0.06163 0.07429 0.07772 0.09478 0.11735 0.13068 0.13169 0.13497 0.14207 0.15373 0.16699 0.16953 0.18790 0.19269 0.20013 0.20930 0.21702 0.21746 0.23944 0.25157 0.25496 0.26273 0.28351 0.28475 0.30023 0.31439 0.32541 0.34182 0.34227 0.35742 0.36129 0.36396 0.37157 0.37526 0.38786 0.38900 0.39569 0.40086 0.40909 0.41649 0.43513 0.45076 0.45192 0.47072 0.48034 0.48349 0.48616 0.48964 0.51841 0.55057 0.59621 0.60024 0.61247 0.63102 0.64028 0.66111 0.71645 0.72364 0.75020 0.75959 0.76593 0.79010 0.79318 0.82345 0.82957 0.83435 0.84962 0.86966 0.90545 0.91501 0.93223 0.94210 0.97575 0.98482 1.01076 1.03244 1.03467 1.05633 1.08857 1.09666 1.12145 1.12754 1.17520 1.21258 1.23555 1.26966 1.28389 1.37127 1.43713 1.55129 1.66903 1.77925 12.30416 13.48378 14.02313 22.24162 22.36948 22.48682 22.49228 22.55240 22.58985 22.62315 22.64879 22.66601 22.76915 41.43924 41.50857 41.54090 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 I I I O O O C C C C C C C C C C H H H H H H H H H 0.149611 0.144723 0.157507 -0.249012 -0.415883 -0.222184 -0.396732 -0.296249 -0.472402 0.554041 -0.563626 -0.219316 0.181641 -0.296965 -0.075018 -0.337587 0.243483 0.243941 0.213425 0.213711 0.250755 0.250675 0.281830 0.278353 0.381279 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 I I I O O O C C C C C C C C C C 0.149611 0.144723 0.157507 -0.249012 -0.034604 -0.222184 0.090692 0.130887 0.029028 0.554041 -0.563626 0.062513 0.181641 -0.296965 0.203335 -0.337587 0.00000 -7.16819974e-01 -1.19616561e+00 -5.23949396e-03 2.79125017e+02 -2.86936845e+01 2.29720359e+02 -6.30716019e-01 -1.99123312e-01 7.32924404e+01 -2.1899 -0.0006 -0.0003 -0.0003 1.3314 4.7986 14.0017 17.0265 29.8992 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 13.9823 16.8779 29.8723 41.4012 72.6140 85.8063 89.9844 92.1531 110.3456 121.6067 145.7116 148.9962 154.9229 202.6644 244.6153 285.1437 328.3480 373.2210 377.9252 438.0042 474.6599 503.0534 528.7705 587.8725 588.1279 619.8854 640.2163 669.7039 691.2493 764.6667 817.8118 841.8968 865.8934 876.9816 882.7885 968.5927 1002.9243 1030.0540 1080.6435 1093.6013 1098.2203 1100.9751 1169.1694 1212.1716 1243.7202 1258.1869 1265.0803 1287.7606 1296.0282 1297.8724 1349.6225 1369.6939 1394.6927 1430.6267 1442.5343 1471.0385 1485.0363 1522.3528 1559.4752 1672.5391 2948.5048 2991.1694 3008.7509 3029.5632 3038.8396 3095.4034 3170.9510 3176.4013 3515.7864 16.6608 13.9822 13.4724 6.8670 3.4274 30.7205 2.2184 27.2732 7.8228 3.7979 14.6778 2.8759 52.3696 5.4680 6.7972 9.0731 11.2663 5.6014 9.4068 3.0543 4.4403 1.8257 5.4658 5.9750 7.7174 7.1304 1.3154 8.2119 3.3618 1.1944 8.7593 1.5887 5.1551 1.3434 1.3725 8.1479 7.0940 3.1527 2.1929 1.7203 2.5597 2.9012 1.1777 3.5192 1.4290 1.2621 1.1917 1.0763 1.5941 7.4092 5.8846 1.7096 1.6942 2.6299 1.0874 1.0910 1.1054 8.6304 7.4395 8.3967 1.0550 1.0608 1.1073 1.0604 1.0990 1.1043 1.0925 1.0912 1.0640 0.0019 0.0023 0.0071 0.0069 0.0106 0.1333 0.0106 0.1365 0.0561 0.0331 0.1836 0.0376 0.7406 0.1323 0.2396 0.4346 0.7157 0.4597 0.7916 0.3452 0.5894 0.2722 0.9004 1.2166 1.5728 1.6143 0.3177 2.1700 0.9464 0.4115 3.4516 0.6635 2.2773 0.6087 0.6302 4.5038 4.2042 1.9709 1.5088 1.2122 1.8190 2.0719 0.9485 3.0466 1.3024 1.1771 1.1237 1.0517 1.5776 7.3533 6.3153 1.8897 1.9417 3.1713 1.3332 1.3910 1.4362 11.7846 10.6598 13.8392 5.4037 5.5921 5.9060 5.7345 5.9796 6.2338 6.4721 6.4869 7.7490 0.7688 0.7700 0.2445 0.1280 2.2941 0.0342 0.0065 0.2797 0.2860 0.4456 0.1523 2.9262 0.0380 0.0376 4.0416 1.4574 1.8443 3.7826 2.3612 15.0479 43.6881 29.6894 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