Gaussian 09 GINC-KIMIK2075 CBGUSER 000014398 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 624.8715100000003 0 1 AuxInfo=1/0/N:21,12,14,18,19,11,20,17,8,10,13,15,16,9,22,1,2,3,5,6,7,4/E:(4,5)(12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:31IIIOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;;s4;s4;;s8;s8;s1s10s11;s10s12;s2s9;s3s9;;s15s17;s16s17;s5s10;s20;s6s7s17;s11;s12;s14;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30360.inp" -scrdir="/scratch/" chk=000014398.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 000014398 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 31 127 127 127 16 16 16 16 12 12 12 12 12 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 15.9949146 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 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 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 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 R28 R29 R30 R31 R32 1 2 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 14 15 16 17 17 17 18 19 20 21 21 21 13 15 16 8 9 20 22 31 22 11 12 15 16 13 14 20 13 23 14 24 25 18 19 18 19 22 26 27 21 28 29 30 2.0942 2.0922 2.0925 1.3611 1.3849 1.2452 1.3612 0.9811 1.2353 1.395 1.3949 1.3856 1.3855 1.3949 1.3948 1.4584 1.395 1.085 1.3948 1.0866 1.0872 1.395 1.3949 1.3947 1.3949 1.4545 1.0879 1.0871 1.5227 1.0928 1.0936 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 8 22 4 4 11 4 4 15 13 13 14 8 8 13 8 8 14 1 1 10 10 10 12 2 2 9 3 3 9 18 18 19 15 15 17 16 16 17 5 5 10 20 20 20 28 28 29 6 6 7 4 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 31 11 12 12 15 16 16 14 20 20 13 23 23 14 24 24 10 11 11 12 25 25 9 18 18 9 19 19 19 22 22 17 26 26 17 27 27 10 21 21 28 29 30 29 30 30 7 17 17 117.692 111.8415 120.0253 119.9737 120.001 119.3119 119.3418 121.3463 120.0096 122.6929 117.2975 119.9878 122.8585 117.1537 120.011 120.3011 119.6879 122.092 117.9095 119.9985 119.9921 121.006 119.0013 122.4537 118.2237 119.3227 122.4488 118.2242 119.327 119.9998 119.9594 120.0408 120.0024 120.1845 119.8131 120.0019 118.9063 121.0917 121.2933 118.5659 120.1408 109.2606 110.7774 109.0659 109.276 110.2962 108.1555 122.1091 112.4718 125.4191 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 9 9 8 8 31 31 4 4 12 12 4 4 11 11 4 4 16 16 4 4 15 15 14 14 20 20 13 13 20 20 13 13 14 14 8 8 23 23 8 8 24 24 2 2 9 9 3 3 9 9 19 19 22 22 18 18 22 22 18 18 19 19 5 5 5 10 10 10 4 4 4 4 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 8 8 9 9 22 22 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 21 21 11 12 15 16 7 17 13 23 13 23 14 24 14 24 2 18 2 18 3 19 3 19 1 11 1 11 12 25 12 25 5 21 5 21 1 10 1 10 10 25 10 25 17 26 17 26 17 27 17 27 15 26 15 26 16 27 16 27 6 7 6 7 28 29 30 28 29 30 -0.0287 179.9957 90.002 -90.0639 -0.0268 -179.9652 -179.9771 0.0222 -0.0014 179.9979 179.9728 0.0513 -0.0028 -179.9244 -0.0185 179.9412 -179.9512 0.0085 0.0883 -179.9433 -179.979 -0.0106 -179.9482 0.0056 -0.0045 179.9494 -0.0099 179.7155 -179.9566 -0.2312 -60.0023 120.0233 119.9429 -60.0315 179.9558 0.0001 -0.0436 -179.9993 0.0085 -179.7224 179.9306 0.1996 179.952 -0.0426 -0.0094 179.996 179.9834 0.001 0.0137 -179.9687 0.0127 -179.9927 -179.9978 -0.0033 -0.0149 179.9672 179.9957 -0.0223 179.9422 0.0063 -0.0684 179.9957 -70.3684 169.1946 50.2643 109.6067 -10.8304 -129.7607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 186 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 31 31 31 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= 10878 NPrTT= 54729 LenC2= 9423 LenP2D= 30394. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 4.40D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00339 0.00480 0.01371 0.01805 0.01921 0.02012 0.02139 0.02147 0.02153 0.02155 0.02157 0.02157 0.02161 0.02172 0.02184 0.02190 0.02204 0.02220 0.02229 0.02244 0.02269 0.02346 0.02418 0.03692 0.05414 0.06783 0.08243 0.13244 0.14289 0.14337 0.14905 0.15906 0.15995 0.16001 0.16010 0.16063 0.16104 0.16343 0.16533 0.21391 0.22663 0.23469 0.23535 0.23861 0.24368 0.24740 0.24930 0.24986 0.24996 0.25003 0.25056 0.25135 0.25392 0.25851 0.27571 0.28039 0.30630 0.34194 0.34481 0.35013 0.35048 0.35086 0.35159 0.35261 0.35560 0.37021 0.38020 0.41219 0.42803 0.43100 0.43566 0.44790 0.46041 0.46491 0.46568 0.46771 0.47410 0.48528 0.49410 0.49664 0.51197 0.52378 0.53521 0.62239 0.83148 0.89226 RFO step: Lambda=-1.07348123D-08. 1 2 3 0.00157831 0.00000159 0.00000000 0.00000044 0.00000002 0.00000002 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 R28 R29 R30 R31 R32 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 A44 A45 A46 A47 A48 A49 A50 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 D65 D66 D67 D68 4.07311 4.04048 4.04148 2.67532 2.65683 2.38728 2.64571 1.87937 2.36742 2.66440 2.66453 2.68527 2.68448 2.69839 2.70226 2.84632 2.66888 2.06596 2.64668 2.06534 2.06508 2.65786 2.66019 2.67744 2.67684 2.81727 2.06622 2.06315 2.89334 2.08930 2.08958 2.07911 2.10349 1.90677 2.15027 2.01722 2.11569 2.09850 2.09564 2.08427 2.03713 2.17450 2.07155 2.08509 2.10107 2.09702 2.06528 2.08759 2.13031 2.17971 1.98627 2.11721 2.14596 2.07397 2.06325 2.09373 2.08850 2.10083 2.09140 2.08788 2.10381 2.10582 2.05416 2.12318 2.08760 2.12127 2.07431 2.08393 2.11452 2.08473 2.13245 2.08236 2.06837 1.95024 1.94855 1.88366 1.88252 1.89970 1.89817 2.13476 1.95895 2.18948 -0.01441 3.12512 1.61745 -1.62957 -0.00097 3.14078 3.13622 -0.00620 -0.00319 3.13757 -3.13715 0.00147 0.00243 3.14104 -0.07340 3.05154 -3.11025 0.01469 0.07571 -3.05054 3.11273 -0.01352 -3.13889 0.00182 0.00490 -3.13758 -0.00263 3.14132 3.13691 -0.00233 0.01234 -3.13082 -3.12702 0.01301 -3.14140 0.00098 0.00101 -3.13979 0.00056 3.13981 -3.13798 0.00127 3.11945 -0.01768 -0.00553 3.14052 -3.12309 0.01392 0.00319 3.14021 -0.00497 3.13228 -3.13863 -0.00137 0.00614 -3.13096 3.13948 0.00238 3.13775 -0.00368 0.00418 -3.13725 -2.10231 2.07086 -0.01427 1.04081 -1.06921 3.12884 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00037 -0.00009 -0.00044 -0.00017 0.00013 0.00003 0.00021 0.00011 -0.00193 -0.00186 -0.00200 -0.00194 0.00023 -0.00002 0.00022 -0.00003 -0.00007 0.00003 -0.00006 0.00003 0.00018 0.00015 0.00008 0.00005 0.00015 0.00010 0.00007 0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00006 -0.00002 -0.00008 -0.00004 0.00009 0.00012 0.00011 0.00014 0.00144 0.00144 0.00129 0.00138 0.00138 0.00123 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00011 0.00012 -0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00002 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00010 -0.00012 -0.00002 0.00004 0.00008 -0.00009 0.00000 0.00000 0.00000 -0.00089 -0.00071 0.00065 0.00068 0.00000 0.00000 0.00005 0.00004 -0.00014 -0.00015 -0.00009 -0.00011 0.00008 0.00006 -0.00018 -0.00001 -0.00021 -0.00004 -0.00009 0.00000 -0.00007 0.00003 0.00025 0.00007 0.00019 0.00001 -0.00013 -0.00006 -0.00007 0.00000 0.00109 0.00110 0.00103 0.00104 -0.00010 0.00006 -0.00010 0.00007 0.00006 -0.00001 0.00008 0.00001 0.00019 0.00015 0.00003 -0.00002 0.00011 0.00007 0.00001 -0.00002 0.00001 0.00005 -0.00001 0.00003 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00081 -0.00085 -0.00066 -0.00082 -0.00087 -0.00067 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00026 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00009 0.00007 0.00002 0.00010 -0.00007 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 -0.00177 -0.00143 0.00233 0.00230 0.00000 0.00004 0.00031 0.00032 -0.00005 -0.00004 -0.00030 -0.00032 0.00003 0.00001 -0.00039 -0.00012 -0.00038 -0.00011 -0.00011 0.00006 -0.00016 0.00002 -0.00012 -0.00002 -0.00026 -0.00016 0.00000 -0.00002 0.00013 0.00010 -0.00083 -0.00076 -0.00097 -0.00090 0.00013 0.00004 0.00012 0.00004 -0.00001 0.00002 0.00001 0.00004 0.00037 0.00030 0.00011 0.00003 0.00026 0.00018 0.00008 0.00000 0.00000 0.00007 -0.00001 0.00006 -0.00009 -0.00001 -0.00009 -0.00001 0.00011 0.00015 0.00010 0.00014 0.00062 0.00059 0.00063 0.00055 0.00052 0.00056 4.07313 4.04045 4.04150 2.67531 2.65684 2.38727 2.64573 1.87937 2.36741 2.66441 2.66453 2.68526 2.68448 2.69838 2.70225 2.84634 2.66889 2.06596 2.64668 2.06534 2.06507 2.65786 2.66020 2.67744 2.67685 2.81727 2.06623 2.06315 2.89335 2.08929 2.08959 2.07912 2.10350 1.90677 2.15028 2.01722 2.11569 2.09822 2.09590 2.08428 2.03713 2.17450 2.07155 2.08508 2.10108 2.09702 2.06529 2.08760 2.13029 2.17974 1.98623 2.11721 2.14596 2.07399 2.06323 2.09364 2.08858 2.10085 2.09149 2.08781 2.10377 2.10582 2.05418 2.12316 2.08758 2.12128 2.07432 2.08396 2.11450 2.08471 2.13247 2.08235 2.06836 1.95025 1.94856 1.88365 1.88254 1.89971 1.89813 2.13475 1.95894 2.18950 -0.01618 3.12369 1.61978 -1.62727 -0.00097 3.14081 3.13653 -0.00588 -0.00324 3.13753 -3.13745 0.00115 0.00246 3.14106 -0.07379 3.05141 -3.11063 0.01457 0.07560 -3.05048 3.11258 -0.01350 -3.13901 0.00180 0.00464 -3.13774 -0.00263 3.14129 3.13704 -0.00223 0.01151 -3.13158 -3.12799 0.01211 -3.14127 0.00103 0.00114 -3.13975 0.00055 3.13983 -3.13797 0.00131 3.11982 -0.01738 -0.00543 3.14055 -3.12283 0.01410 0.00328 3.14021 -0.00497 3.13235 -3.13863 -0.00131 0.00605 -3.13097 3.13939 0.00238 3.13786 -0.00354 0.00428 -3.13712 -2.10168 2.07145 -0.01364 1.04136 -1.06870 3.12940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.005814 0.001578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.422961e-08 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 R28 R29 R30 R31 R32 1 2 3 4 4 5 6 6 7 8 8 9 9 10 10 10 11 11 12 12 14 15 16 17 17 17 18 19 20 21 21 21 13 15 16 8 9 20 22 31 22 11 12 15 16 13 14 20 13 23 14 24 25 18 19 18 19 22 26 27 21 28 29 30 2.1554 2.1381 2.1387 1.4157 1.4059 1.2633 1.4 0.9945 1.2528 1.4099 1.41 1.421 1.4206 1.4279 1.43 1.5062 1.4123 1.0933 1.4006 1.0929 1.0928 1.4065 1.4077 1.4168 1.4165 1.4908 1.0934 1.0918 1.5311 1.1056 1.1058 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 8 22 4 4 11 4 4 15 13 13 14 8 8 13 8 8 14 1 1 10 10 10 12 2 2 9 3 3 9 18 18 19 15 15 17 16 16 17 5 5 10 20 20 20 28 28 29 6 6 7 4 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 9 31 11 12 12 15 16 16 14 20 20 13 23 23 14 24 24 10 11 11 12 25 25 9 18 18 9 19 19 19 22 22 17 26 26 17 27 27 10 21 21 28 29 30 29 30 30 7 17 17 120.521 109.2496 123.2015 115.5783 121.2201 120.235 120.0715 119.4201 116.7191 124.5894 118.6913 119.467 120.3825 120.1504 118.3317 119.6103 122.0578 124.8882 113.8047 121.3071 122.9547 118.8296 118.2155 119.9618 119.6625 120.3689 119.8282 119.6267 120.5392 120.6547 117.6945 121.6492 119.6107 121.5397 118.8491 119.4006 121.1529 119.446 122.1805 119.3106 118.5089 111.7404 111.6435 107.9259 107.8607 108.845 108.7569 122.3125 112.2393 125.4482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 D67 9 9 8 8 31 31 4 4 12 12 4 4 11 11 4 4 16 16 4 4 15 15 14 14 20 20 13 13 20 20 13 13 14 14 8 8 23 23 8 8 24 24 2 2 9 9 3 3 9 9 19 19 22 22 18 18 22 22 18 18 19 19 5 5 5 10 10 4 4 4 4 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 8 8 9 9 22 22 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 20 20 20 20 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 21 21 21 21 21 11 12 15 16 7 17 13 23 13 23 14 24 14 24 2 18 2 18 3 19 3 19 1 11 1 11 12 25 12 25 5 21 5 21 1 10 1 10 10 25 10 25 17 26 17 26 17 27 17 27 15 26 15 26 16 27 16 27 6 7 6 7 28 29 30 28 29 -0.8256 179.0563 92.6732 -93.3675 -0.0557 179.9533 179.6924 -0.355 -0.183 179.7696 -179.7454 0.0842 0.139 179.9685 -4.2057 174.8401 -178.2042 0.8415 4.338 -174.783 178.3466 -0.7745 -179.845 0.1043 0.2806 -179.7701 -0.1507 179.9843 179.7315 -0.1335 0.7072 -179.3826 -179.165 0.7452 -179.9892 0.0563 0.0581 -179.8964 0.0322 179.898 -179.7929 0.0729 178.7315 -1.013 -0.3171 179.9384 -178.94 0.7978 0.1828 179.9206 -0.2848 179.4666 -179.83 -0.0786 0.3517 -179.3905 179.8787 0.1364 179.7797 -0.211 0.2393 -179.7514 -120.4534 118.6515 -0.8178 59.6338 -61.2613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 624.8715100000003 AuxInfo=1/0/N:21,12,14,18,19,11,20,17,8,10,13,15,16,9,22,1,2,3,5,6,7,4/E:(4,5)(12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:31IIIOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;;s4;s4;;s8;s8;s1s10s11;s10s12;s2s9;s3s9;;s15s17;s16s17;s5s10;s20;s6s7s17;s11;s12;s14;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.170253 0.000000 6.174824 6.103269 0.000000 5.386969 3.234804 3.235441 0.000000 3.339283 7.121274 7.875848 6.360173 0.000000 7.768995 6.643423 5.366764 6.258941 10.637066 0.000000 7.868983 5.634916 6.638001 6.405353 10.571945 2.272956 0.000000 4.335581 3.697757 3.698900 1.361112 5.021410 6.985691 7.133947 0.000000 5.399042 3.067368 3.067480 1.384860 7.028426 4.910078 5.042526 2.349980 0.000000 3.071749 5.641641 5.644223 4.150812 2.358779 8.951411 9.094358 2.789700 4.949116 0.000000 3.011117 3.989403 3.991496 2.387231 4.388584 6.597418 6.732202 1.395004 2.702782 2.416149 0.000000 4.883143 4.528658 4.529863 2.386486 4.619916 8.350777 8.506961 1.394861 3.636675 2.415777 2.416106 0.000000 2.094224 4.999376 5.002079 3.658944 3.071305 7.693675 7.825117 2.416086 4.097788 1.394926 1.395024 2.789710 0.000000 4.377856 5.439299 5.441353 3.658403 3.393988 9.241247 9.395548 2.416048 4.765662 1.394815 2.790015 1.394796 2.416102 0.000000 5.662596 2.092238 4.373165 2.390942 7.376013 4.756239 4.266729 3.190523 1.385617 5.559628 3.309058 4.446747 4.616955 5.489890 0.000000 5.665329 4.372896 2.092536 2.391205 7.674309 4.068281 4.803827 3.191326 1.385499 5.561222 3.310611 4.447470 4.618750 5.491089 2.415970 0.000000 6.399573 4.336872 4.337224 4.155833 8.879525 2.341335 2.392518 4.938365 2.770974 7.110888 4.695452 6.309902 5.927732 7.273534 2.415996 2.416027 0.000000 6.162833 3.013960 4.881681 3.663260 8.318824 3.635643 2.874015 4.432838 2.399813 6.633796 4.283075 5.756114 5.524960 6.731413 1.394980 2.789722 1.394739 0.000000 6.165272 4.881371 3.014169 3.663359 8.584322 2.673542 3.623832 4.433332 2.399686 6.635041 4.284189 5.756584 5.526374 6.732299 2.789710 1.394890 1.394871 2.415871 0.000000 3.340347 6.900959 6.904798 5.607996 1.245173 10.169831 10.309114 4.247028 6.384327 1.458391 3.771845 3.727264 2.504072 2.436845 6.940721 6.942841 8.422007 7.958328 7.960085 0.000000 4.420164 8.201744 7.308307 6.487549 2.383756 11.086963 11.458796 5.165168 7.351453 2.583724 4.849900 4.453664 3.676711 3.135999 8.093705 7.748023 9.461047 9.128840 8.823723 1.522695 0.000000 7.300425 5.466478 5.467949 5.610322 10.022289 1.361183 1.235309 6.358891 4.225463 8.390167 5.994257 7.740637 7.135363 8.654370 3.746557 3.747234 1.454490 2.467180 2.468305 9.639092 10.689989 0.000000 3.003845 3.880562 3.882575 2.678104 5.110183 5.629806 5.750719 2.183031 2.402802 3.379303 1.084981 3.417630 2.122451 3.874029 2.818877 2.820595 3.808301 3.509139 3.510444 4.624260 5.722258 5.023047 0.000000 5.969726 4.796319 4.798365 2.634165 5.491800 8.839975 9.000301 2.157748 4.011193 3.398427 3.402862 1.086631 3.876329 2.151169 4.840433 4.841302 6.776222 6.198337 6.198932 4.587417 5.144902 8.229189 4.325713 0.000000 5.237194 6.245754 6.252182 4.527880 3.582450 10.288786 10.446762 3.394395 5.730590 2.165567 3.877044 2.144229 3.407967 1.087156 6.459927 6.462738 8.309992 7.741840 7.744094 2.648829 2.971665 9.706264 4.961172 2.460074 0.000000 6.671345 3.067376 5.969486 4.545134 8.802084 4.013956 2.585009 5.251719 3.388708 7.304468 5.045713 6.525931 6.192626 7.448188 2.157695 3.877645 2.153526 1.087927 3.400563 8.572495 9.832450 2.680693 4.271040 6.965117 8.442737 0.000000 6.667876 5.968493 3.043656 4.531737 9.232678 2.329791 3.939384 5.238059 3.379166 7.292172 5.035483 6.510492 6.182830 7.433499 3.876705 2.143272 2.166498 3.408295 1.087137 8.561299 9.307334 2.704403 4.264328 6.949157 8.429444 4.307994 0.000000 5.355867 8.634548 8.073163 7.028864 2.765044 11.990358 12.283711 5.727882 8.013039 3.220059 5.594168 4.806611 4.480268 3.447379 8.728243 8.513439 10.265219 9.842698 9.652639 2.147230 1.092798 11.538178 6.538332 5.333638 2.940112 10.519271 10.184342 0.000000 4.657757 8.171204 6.545961 6.068003 3.273883 10.680542 11.231475 4.824272 6.959687 2.662332 4.648185 4.104807 3.675781 2.959344 7.856639 7.229553 9.122716 8.900093 8.351654 2.167018 1.093592 10.374619 5.529777 4.725640 2.839316 9.693781 8.764738 1.783027 0.000000 4.417118 8.947770 7.849528 7.284617 2.635503 11.412026 11.841897 5.960084 8.025215 3.339011 5.447002 5.402637 4.181055 4.123469 8.745004 8.317664 9.931905 9.679041 9.294668 2.145162 1.093365 11.079836 6.195749 6.157911 4.054463 10.367695 9.706188 1.794036 1.771029 0.000000 8.489390 7.410869 6.303063 7.220645 11.449222 0.981050 2.386642 7.937742 5.861331 9.843226 7.501693 9.310101 8.556820 10.179392 5.613283 5.049111 3.208056 4.400925 3.654272 11.029023 11.959778 1.951644 6.505046 9.809846 11.234360 4.600784 3.259541 12.879950 11.574396 12.244364 0.000000 0.1252551 0.0816283 0.0701886 -10.01300 -9.99583 -9.99540 -9.98296 -9.98281 -9.96698 -9.95650 -9.94924 -9.94817 -9.93323 -9.93064 -9.92807 -9.92516 -9.90069 -1.05270 -1.04855 -0.96836 -0.96344 -0.84838 -0.82047 -0.76171 -0.75476 -0.72702 -0.72506 -0.68054 -0.67024 -0.66115 -0.65371 -0.64386 -0.60532 -0.58415 -0.57717 -0.56186 -0.52981 -0.51782 -0.50187 -0.47886 -0.47425 -0.43850 -0.43431 -0.43328 -0.42321 -0.41314 -0.40909 -0.40643 -0.39816 -0.39248 -0.38889 -0.38459 -0.37848 -0.37451 -0.35958 -0.35554 -0.34281 -0.34108 -0.32821 -0.32233 -0.31483 -0.31164 -0.29811 -0.27934 -0.27467 -0.25817 -0.25125 -0.25098 -0.24534 -0.23921 -0.23681 -0.23088 -0.21735 -0.20445 -0.11257 -0.09520 -0.08650 -0.08327 -0.06483 -0.06167 -0.06109 -0.03466 -0.01945 0.01981 0.02606 0.02945 0.03399 0.03567 0.04076 0.04817 0.04868 0.05497 0.06667 0.07444 0.08096 0.08484 0.10455 0.10933 0.12172 0.13250 0.13708 0.14580 0.15320 0.15750 0.16195 0.17010 0.17391 0.18332 0.19257 0.19706 0.20347 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11.069611 10.522435 10.521462 2.142816 1.100218 12.419733 6.902254 6.028401 3.570928 11.170060 11.160543 1.794067 1.793202 0.000000 9.280198 7.521884 6.524697 7.371025 11.994631 0.994522 2.400578 8.243285 5.989862 10.465906 8.019100 9.586993 9.214122 10.581986 5.680375 5.164640 3.260541 4.441743 3.757360 11.791625 13.061065 1.966544 7.068279 9.925055 11.606650 4.588651 3.357291 13.265732 13.110120 13.914595 0.000000 0.1250171 0.0741155 0.0643474 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= 233 233 233 233 233 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10878 NPrTT= 54729 LenC2= 9250 LenP2D= 29722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 5.26D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 231 231 231 231 231 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -910.674957813587 -910.088272175363 0.586685638224 -910.414191902298 -0.325919726935 -910.778465080080 -0.364273177782 -911.003226202606 -0.224761122526 -911.018905606671 -0.015679404064 -911.023370036756 -0.004464430085 -911.024391049757 -0.001021013001 -911.024500716164 -0.000109666407 -911.024517311538 -0.000016595375 -911.024518590525 -0.000001278987 -911.024518805615 -0.000000215090 -911.024518821740 -0.000000016125 -911.024518825219 -0.000000003479 -911.024518825452 -0.000000000233 -911.024518825476 -0.000000000024 -911.024518825480 -0.000000000004 -911.024518825 17 8.843332396876e+02 -5.219571408567e+03 1.870606387935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 195747 IEndB= 195747 NGot= 402653184 MDV= 402532400 LenX= 402532400 LenY= 402473878 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. Fock matrices will be formed incrementally for 20 cycles. 4.69607736e-01 -8.92146008e-01 -1.32668370e+00 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 53 53 53 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.002187541 0.017922462 -0.002817903 -0.007464795 -0.004007741 0.011535126 -0.007654938 -0.006450385 -0.010702547 0.013813257 -0.034552304 0.003088453 -0.005016532 0.019004822 0.019369972 0.000384864 -0.002576008 -0.028884840 0.014283324 0.011629204 0.025267077 -0.019298582 0.017142356 -0.001303648 -0.015132819 -0.010872563 0.000632681 -0.002953308 0.000342492 -0.004742774 0.000577271 0.017267650 -0.002230344 -0.003255275 -0.018234814 0.003121785 0.003643995 -0.005005489 0.004388987 0.008042507 -0.012044801 -0.002251617 0.013589805 0.007936531 0.012715494 0.012297305 0.004957940 -0.012307428 -0.005047794 -0.003218399 -0.004611637 0.003747225 0.002541974 0.014994007 -0.001419618 -0.003838392 -0.016708800 -0.025863114 0.007791746 -0.008761103 0.013140615 -0.007816172 -0.003716984 0.000784928 0.000876199 0.004427961 0.006239813 -0.001308142 -0.000063643 0.002778695 -0.005122398 0.000917385 -0.005219722 -0.001205016 -0.000523547 0.003449001 0.002307216 0.001807103 0.004173474 0.002492953 -0.000653420 -0.008378467 -0.001640049 0.001282772 0.000106954 -0.005046091 -0.005324154 -0.005052709 0.005097087 0.000600014 0.008517101 0.005628133 0.001455572 0.034552304 0.010133118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.049487343981 -911.049523421942 -0.000036077961 -911.049523717613 -0.000000295670 -911.049523716389 0.000000001224 -911.049523828106 -0.000000111717 -911.049523829508 -0.000000001402 -911.049523829956 -0.000000000448 -911.049523830003 -0.000000000047 -911.049523830004 -0.000000000001 -911.049523830 9 8.829687231763e+02 -5.137219450519e+03 1.830318840736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 195747 IEndB= 195747 NGot= 402653184 MDV= 402532400 LenX= 402532400 LenY= 402473878 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840144 -18.832335 -18.787588 -18.758836 -10.062153 -10.021364 -10.004888 -9.999015 -9.991840 -9.991765 -9.976917 -9.965997 -9.955882 -9.955338 -9.943390 -9.940357 -9.938655 -9.933034 -9.905426 -1.038302 -1.026178 -0.958221 -0.955200 -0.837589 -0.813283 -0.752020 -0.746549 -0.722975 -0.718428 -0.676443 -0.663962 -0.658320 -0.644908 -0.637344 -0.598280 -0.579044 -0.570227 -0.555268 -0.524693 -0.515050 -0.495638 -0.472601 -0.464780 -0.437992 -0.434690 -0.425869 -0.422020 -0.415632 -0.407484 -0.405302 -0.397786 -0.394879 -0.384339 -0.382625 -0.368751 -0.365558 -0.357707 -0.352305 -0.345573 -0.343290 -0.332295 -0.317060 -0.309741 -0.306549 -0.297445 -0.277943 -0.274251 -0.259535 -0.254689 -0.251288 -0.245152 -0.239996 -0.239114 -0.232977 -0.222015 -0.194961 -0.119386 -0.104705 -0.102345 -0.085758 -0.074653 -0.072336 -0.067410 -0.032068 -0.017433 0.017309 0.024612 0.029369 0.033427 0.034996 0.040306 0.046215 0.047626 0.055264 0.057943 0.067069 0.067377 0.085593 0.088129 0.104866 0.116598 0.124238 0.129544 0.133428 0.140070 0.144283 0.149368 0.161547 0.166724 0.174107 0.180879 0.185415 0.194629 0.199068 0.216462 0.227509 0.237054 0.246953 0.248066 0.253623 0.261641 0.267646 0.277633 0.288625 0.290432 0.293835 0.304617 0.317429 0.321023 0.323989 0.326406 0.331731 0.339891 0.346164 0.347726 0.355706 0.360563 0.366518 0.368109 0.374367 0.386371 0.388479 0.390236 0.396152 0.403281 0.410860 0.421071 0.425676 0.429774 0.439052 0.440882 0.445200 0.457407 0.471641 0.473406 0.480693 0.491590 0.495475 0.503151 0.506364 0.524204 0.565025 0.570116 0.587010 0.604853 0.609741 0.621624 0.624440 0.632050 0.637167 0.645991 0.648514 0.689094 0.717927 0.732391 0.747465 0.752540 0.771370 0.776835 0.783158 0.794118 0.803475 0.807067 0.819135 0.837811 0.858141 0.863203 0.877157 0.905544 0.907569 0.928737 0.934976 0.962232 0.981125 0.989637 0.995546 1.008375 1.026199 1.045293 1.054806 1.075251 1.089035 1.110149 1.140908 1.159378 1.171498 1.186136 1.201575 1.220542 1.247831 1.277933 1.314351 1.369992 1.416037 1.445375 1.571808 1.691464 1.697283 1.773485 12.910538 13.647852 13.695312 22.227474 22.264071 22.433820 22.480790 22.535169 22.537510 22.548585 22.561291 22.607781 22.614291 22.651086 22.671507 22.698727 22.750169 22.760017 41.439616 41.520014 41.540741 41.547927 29.115019 29.116122 29.117053 29.116733 15.956713 15.956028 15.956825 15.956751 15.956040 15.956419 15.957064 15.953856 15.953578 15.953613 15.954251 15.954235 15.953136 15.953552 15.954570 2.509480 2.543855 2.846719 2.624839 1.535060 1.549291 1.695413 1.375047 1.550741 1.600016 1.482684 0.755225 0.959388 1.448427 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1.982146 2.177176 1.768922 1.797133 1.792850 1.858784 2.012632 2.066797 1.852525 2.095540 2.204789 2.559655 1.701077 2.352698 2.071494 1.666087 2.514556 2.788128 2.952240 2.862002 2.463084 2.819349 2.373837 2.167446 2.113559 2.608899 2.339579 2.439638 2.166674 2.181712 2.472297 2.231817 1.779731 2.160167 1.770270 2.282832 1.629899 2.230503 2.877202 2.394633 2.369767 2.191459 2.529999 2.834961 2.815101 2.750771 2.587018 2.631146 2.887686 2.707116 2.552750 2.815141 2.883683 2.875485 2.776591 2.528099 2.946673 2.752584 2.710505 2.742316 2.565319 2.598576 2.684815 2.308836 2.157290 2.677631 2.693942 2.699360 2.748380 2.813672 2.955595 4.763443 5.116329 5.182513 5.474291 2.840950 2.929764 2.976578 57.386968 57.405543 57.391400 57.400936 57.374462 57.365690 57.403534 57.377126 57.391717 57.382035 57.387643 57.380167 57.390268 57.382647 57.379704 105.853496 105.841401 105.839762 105.843083 8.829687231763D+02 PT9375S 2017-04-20T06:40:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03764 0.96166 1.08602 0.68586 1.04670 0.82302 0.29417 0.83673 0.04033 0.00739 0.02909 1.03780 0.96772 0.99505 1.05512 0.77252 0.70938 0.81964 0.40274 0.02180 0.02469 0.01653 1.03775 0.96771 1.02293 1.03667 0.76301 0.74916 0.79525 0.39017 0.02403 0.02395 0.01640 1.13226 0.85941 0.93986 0.90732 0.96011 1.16306 1.33080 0.15148 0.37208 0.45518 1.13257 0.85909 0.97888 0.87342 1.34037 1.07110 0.94605 0.43988 0.20858 0.35468 1.13235 0.85939 0.95228 0.89260 1.08018 1.23410 1.13379 0.30640 0.47769 0.36805 1.13255 0.85914 0.97737 0.85908 1.20309 1.04906 1.11857 0.37877 0.36666 0.29037 1.17451 0.81396 0.78283 0.29922 0.78895 0.92013 0.80713 -0.06764 -0.07218 0.19995 1.17440 0.81393 0.76923 0.32568 0.79460 0.81243 0.93140 0.09937 0.13363 -0.39422 1.17434 0.81392 0.74900 0.48233 0.89958 0.89876 0.80954 -0.07870 -0.32848 0.20770 1.17432 0.81400 0.75270 0.49637 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0.19477 0.50538 0.25621 0.50521 0.25628 0.50562 0.22786 0.46989 0.13596 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 26 27 28 29 30 31 I I I O O O O C C C C C C C C C C C C C C C H H H H H H H H H 0.151397 0.177029 0.172967 -0.271549 -0.204617 -0.436848 -0.234666 0.353140 0.539545 0.371997 -0.219519 -0.396545 -0.466790 -0.296665 -0.460536 -0.459073 0.262173 -0.307716 -0.269268 0.130801 -0.795615 0.123903 0.284607 0.264651 0.255575 0.295778 0.298246 0.238406 0.238517 0.266520 0.394158 0.00000 5.25651656e-01 -1.28173560e+00 -4.43610246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3361 -3.2578 -1.1275 3.6973 -158.7517 -175.5473 -167.6032 24.0033 -11.6618 -0.6697 8.5490 -8.2465 -0.3025 24.0033 -11.6618 -0.6697 91.3429 -71.6759 61.5875 39.7212 -107.2816 -52.2172 -2.5973 -41.3611 16.3888 -29.1853 -9764.6964 -2419.4971 -2646.9224 1261.9566 -760.5469 657.1216 7.9227 -229.3310 30.5355 -2389.9452 -2365.9604 -911.4590 -87.7755 -120.0384 182.2198 0 -911.0495238 7.009E-9 1.492E-5 6.3559909,-6.1310971,-0.2248937,17.8458873,-8.6702673,-0.4979175 C01 [X(C15H9I3O4)] 0.5256517 -1.2817356 -0.4436102 @ -0.000004806 -0.000008059 0.000008472 0.000007206 -0.000002461 -0.000004943 0.000001725 0.000009208 -0.000005424 0.000020764 0.000016064 0.000028887 -0.000004845 -0.000016711 0.000016353 0.000002211 0.000010388 0.000001040 0.000002002 0.000002218 -0.000006955 -0.000013141 0.000002536 -0.000016949 -0.000010011 -0.000015807 -0.000030742 0.000044623 -0.000011956 0.000000212 0.000031810 -0.000026610 0.000008969 0.000016840 0.000002573 0.000001017 -0.000045712 0.000011059 0.000006752 -0.000024660 0.000000360 0.000004142 -0.000000226 -0.000006071 -0.000001218 -0.000011235 0.000008404 0.000000080 0.000012587 0.000007644 -0.000001128 0.000003958 0.000002072 -0.000009276 0.000001803 0.000009940 -0.000001900 0.000004952 0.000018753 -0.000006023 -0.000002273 -0.000041292 0.000069340 -0.000010230 0.000014902 -0.000015029 -0.000007755 0.000006655 0.000002209 0.000001511 -0.000003849 -0.000005960 0.000006878 -0.000007124 0.000004084 0.000000603 -0.000000237 -0.000003547 -0.000005939 0.000008545 -0.000008485 0.000002634 -0.000000573 -0.000008246 -0.000007253 0.000004192 -0.000008072 -0.000007391 -0.000004419 -0.000007331 -0.000006629 0.000009656 -0.000010332 624.8715100000003 AuxInfo=1/0/N:21,12,14,18,19,11,20,17,8,10,13,15,16,9,22,1,2,3,5,6,7,4/E:(4,5)(12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:31IIIOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;;s4;s4;;s8;s8;s1s10s11;s10s12;s2s9;s3s9;;s15s17;s16s17;s5s10;s20;s6s7s17;s11;s12;s14;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000014398 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H9I3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 624.8715100000003 0 1 AuxInfo=1/0/N:21,12,14,18,19,11,20,17,8,10,13,15,16,9,22,1,2,3,5,6,7,4/E:(4,5)(12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:31IIIOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;;s4;s4;;s8;s8;s1s10s11;s10s12;s2s9;s3s9;;s15s17;s16s17;s5s10;s20;s6s7s17;s11;s12;s14;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31391.inp" -scrdir="/scratch/" chk=000014398-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 000014398 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 31 127 127 127 16 16 16 16 12 12 12 12 12 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 15.9949146 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 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 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 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| 0.000228 0.000064 0.099380 0.030798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.981597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.8823447051 241 549 241 76 76 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 31 31 31 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 0 0 0 0 0 0 624.8715100000003 AuxInfo=1/0/N:21,12,14,18,19,11,20,17,8,10,13,15,16,9,22,1,2,3,5,6,7,4/E:(4,5)(12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:31IIIOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;;s4;s4;;s8;s8;s1s10s11;s10s12;s2s9;s3s9;;s15s17;s16s17;s5s10;s20;s6s7s17;s11;s12;s14;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.329140 0.000000 6.390214 6.163478 0.000000 5.485922 3.261610 3.254135 0.000000 3.083334 7.758288 7.747696 6.580272 0.000000 8.515941 6.779695 5.557142 6.410054 11.143036 0.000000 8.567387 5.706969 6.790456 6.501141 11.229433 2.324802 0.000000 4.369555 3.767023 3.768597 1.415719 5.172535 7.286779 7.377657 0.000000 5.600718 3.102501 3.100679 1.405932 7.289432 5.041091 5.123909 2.450016 0.000000 3.194602 5.819906 5.814991 4.261749 2.427214 9.547490 9.638841 2.847887 5.162387 0.000000 3.016233 4.117381 4.156133 2.485607 4.399712 7.105569 7.181902 1.409942 2.902010 2.475765 0.000000 4.983994 4.584316 4.552395 2.390829 4.905096 8.619541 8.721339 1.410010 3.696482 2.487029 2.457024 0.000000 2.155395 5.162788 5.189645 3.757965 2.991566 8.326386 8.404250 2.437552 4.312860 1.427924 1.412310 2.835638 0.000000 4.493126 5.523205 5.494454 3.676007 3.689203 9.626114 9.727634 2.413315 4.860183 1.429972 2.805625 1.400563 2.433090 0.000000 5.964631 2.138127 4.437618 2.451085 7.869857 4.840771 4.290797 3.346985 1.420982 5.868629 3.582086 4.572886 4.929610 5.667316 0.000000 5.992861 4.438336 2.138662 2.448712 7.868232 4.173157 4.877235 3.349898 1.420567 5.869162 3.602320 4.562229 4.943333 5.658455 2.453633 0.000000 6.952477 4.422734 4.422055 4.227869 9.352573 2.400555 2.440996 5.147997 2.824956 7.563619 5.096908 6.482176 6.415784 7.538764 2.440259 2.438445 0.000000 6.634331 3.086463 4.968449 3.734927 8.889155 3.699024 2.885398 4.628939 2.453200 7.046886 4.645657 5.920196 5.961221 6.976145 1.406477 2.830002 1.416839 0.000000 6.662388 4.971877 3.087412 3.735780 8.890107 2.765465 3.704399 4.633577 2.455998 7.049757 4.664106 5.914150 5.975228 6.971179 2.834028 1.407713 1.416524 2.461818 0.000000 3.555260 7.141234 7.128203 5.764318 1.263292 10.893101 10.985680 4.352317 6.655449 1.506207 3.884258 3.837891 2.597990 2.526173 7.319265 7.316706 8.975561 8.463074 8.463212 0.000000 5.085284 8.006559 7.983164 6.561848 2.415346 12.134963 12.234986 5.213877 7.640504 2.610422 5.081754 4.320261 3.955119 2.924969 8.355638 8.349142 10.151355 9.594624 9.591165 1.531088 0.000000 7.982192 5.559280 5.617353 5.717638 10.583769 1.400047 1.252783 6.614031 4.315177 8.930804 6.455115 7.962881 7.713175 8.988019 3.785781 3.818233 1.490837 2.488657 2.538766 10.301642 11.534658 0.000000 3.011779 3.986262 4.060902 2.748742 5.089154 6.187785 6.247125 2.177700 2.594858 3.463698 1.093259 3.445877 2.177354 3.898872 3.089131 3.129926 4.264444 3.905503 3.940969 4.771768 6.069738 5.536575 0.000000 6.074971 4.796149 4.740187 2.582016 5.856009 8.952383 9.060496 2.169210 3.987114 3.482822 3.440208 1.092929 3.928412 2.186550 4.869921 4.849742 6.809587 6.238228 6.224370 4.712678 4.928298 8.299280 4.338478 0.000000 5.370576 6.323163 6.277664 4.535013 3.965513 10.642364 10.750252 3.398117 5.808194 2.178546 3.898362 2.145460 3.426354 1.092791 6.619877 6.604797 8.545906 7.962552 7.952086 2.704636 2.480081 10.009784 4.991590 2.497591 0.000000 7.187540 3.174716 6.061410 4.632809 9.503211 4.037497 2.545735 5.465185 3.453885 7.756064 5.421533 6.717049 6.661199 7.728437 2.186906 3.923062 2.167468 1.093399 3.441954 9.126940 10.269174 2.662060 4.668105 7.031479 8.702271 0.000000 7.229030 6.063354 3.167788 4.626671 9.498283 2.398020 4.005693 5.464548 3.451917 7.753238 5.443081 6.699251 6.676937 7.712224 3.925628 2.182606 2.172338 3.444702 1.091771 9.119832 10.255370 2.753975 4.715536 7.001022 8.676663 4.331269 0.000000 5.597100 7.644137 8.303396 6.493289 3.156512 12.338334 12.273487 5.216181 7.642693 2.916373 5.260717 4.202318 4.279868 2.897052 8.251164 8.503310 10.231927 9.545772 9.767390 2.195594 1.105611 11.638094 6.282248 4.676580 2.278441 10.158378 10.514221 0.000000 5.608664 8.341698 7.620130 6.505150 3.145735 12.159205 12.431685 5.229376 7.650534 2.926449 5.274794 4.214263 4.292341 2.907940 8.518781 8.247656 10.233965 9.776551 9.542616 2.194495 1.105760 11.646237 6.297422 4.686339 2.284622 10.534294 10.141308 1.787454 0.000000 5.494783 8.943864 8.928022 7.608534 2.488806 13.005525 13.102412 6.237574 8.637789 3.509906 5.974089 5.406005 4.735619 4.006575 9.320338 9.316748 11.069611 10.522434 10.521461 2.142816 1.100217 12.419733 6.902254 6.028401 3.570927 11.170061 11.160542 1.794067 1.793201 0.000000 9.280198 7.521884 6.524697 7.371025 11.994632 0.994522 2.400578 8.243285 5.989862 10.465906 8.019100 9.586994 9.214122 10.581986 5.680375 5.164640 3.260542 4.441743 3.757361 11.791625 13.061065 1.966544 7.068278 9.925056 11.606650 4.588650 3.357291 13.265732 13.110120 13.914595 0.000000 C15H9I3O4 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 0 0 0 0 0 0 624.8715100000003 AuxInfo=1/0/N:21,12,14,18,19,11,20,17,8,10,13,15,16,9,22,1,2,3,5,6,7,4/E:(4,5)(12,13)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.1,21.1/rA:31IIIOO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHH/rB:;;;;;;s4;s4;;s8;s8;s1s10s11;s10s12;s2s9;s3s9;;s15s17;s16s17;s5s10;s20;s6s7s17;s11;s12;s14;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1250171 0.0741155 0.0643474 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= 10878 NPrTT= 54729 LenC2= 9250 LenP2D= 29722. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 241 RedAO= T EigKep= 5.26D-04 NBF= 241 NBsUse= 241 1.00D-06 EigRej= -1.00D+00 NBFU= 241 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= 231 231 231 231 231 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -910.713482323059 -910.061977562314 0.651504760745 -910.635478746246 -0.573501183932 -908.931898370668 1.703580375578 -911.014793859445 -2.082895488777 -911.028317133016 -0.013523273571 -911.047328209284 -0.019011076268 -911.048918270386 -0.001590061103 -911.049226606418 -0.000308336031 -911.049348181235 -0.000121574817 -911.049386348394 -0.000038167160 -911.049398107435 -0.000011759040 -911.049399696612 -0.000001589177 -911.049399828145 -0.000000131533 -911.049399839802 -0.000000011657 -911.049399842565 -0.000000002763 -911.049399842952 -0.000000000387 -911.049399843020 -0.000000000068 -911.049399843025 -0.000000000005 -911.049399843 19 8.829692413769e+02 -5.137219617540e+03 1.830318631615e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 196135 IEndB= 196135 NGot= 402653184 MDV= 402532012 LenX= 402532012 LenY= 402473490 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652629 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.31D-14 1.04D-09 XBig12= 6.43D+02 1.13D+01. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.31D-14 1.04D-09 XBig12= 1.85D+02 2.74D+00. 93 vectors produced by pass 2 Test12= 1.31D-14 1.04D-09 XBig12= 1.16D+00 2.01D-01. 93 vectors produced by pass 3 Test12= 1.31D-14 1.04D-09 XBig12= 1.17D-03 3.52D-03. 88 vectors produced by pass 4 Test12= 1.31D-14 1.04D-09 XBig12= 3.60D-07 4.81D-05. 25 vectors produced by pass 5 Test12= 1.31D-14 1.04D-09 XBig12= 4.59D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.04D-09 XBig12= 1.50D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 491 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.028 -2.384 233.529 -50.155 2.760 234.932 510.821 -12.160 444.030 -68.982 13.774 483.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3910.100S 2017-04-20T06:57:01.000+02:00 -18.84014 -18.83233 -18.78759 -18.75884 -10.06215 -10.02135 -10.00490 -9.99902 -9.99182 -9.99175 -9.97692 -9.96598 -9.95587 -9.95532 -9.94341 -9.94037 -9.93867 -9.93305 -9.90543 -1.03830 -1.02618 -0.95822 -0.95521 -0.83758 -0.81329 -0.75202 -0.74654 -0.72299 -0.71844 -0.67645 -0.66395 -0.65831 -0.64491 -0.63735 -0.59828 -0.57904 -0.57024 -0.55526 -0.52470 -0.51506 -0.49563 -0.47259 -0.46479 -0.43799 -0.43470 -0.42587 -0.42202 -0.41563 -0.40748 -0.40530 -0.39779 -0.39488 -0.38433 -0.38263 -0.36876 -0.36557 -0.35770 -0.35230 -0.34558 -0.34329 -0.33229 -0.31707 -0.30974 -0.30655 -0.29744 -0.27793 -0.27426 -0.25952 -0.25468 -0.25127 -0.24515 -0.24000 -0.23911 -0.23298 -0.22203 -0.19497 -0.11938 -0.10469 -0.10235 -0.08574 -0.07465 -0.07236 -0.06742 -0.03206 -0.01745 0.01729 0.02457 0.02925 0.03338 0.03496 0.04015 0.04614 0.04758 0.05527 0.05792 0.06708 0.06733 0.08559 0.08813 0.10486 0.11660 0.12424 0.12955 0.13344 0.14009 0.14430 0.14937 0.16160 0.16672 0.17410 0.18089 0.18546 0.19463 0.19907 0.21651 0.22754 0.23711 0.24700 0.24805 0.25364 0.26172 0.26766 0.27767 0.28865 0.29043 0.29389 0.30469 0.31745 0.32106 0.32401 0.32640 0.33175 0.33992 0.34615 0.34774 0.35573 0.36058 0.36653 0.36812 0.37439 0.38640 0.38849 0.39029 0.39618 0.40328 0.41090 0.42112 0.42570 0.42978 0.43909 0.44088 0.44523 0.45740 0.47166 0.47341 0.48071 0.49159 0.49550 0.50316 0.50643 0.52422 0.56502 0.57011 0.58702 0.60485 0.60974 0.62165 0.62443 0.63203 0.63717 0.64598 0.64852 0.68912 0.71797 0.73238 0.74744 0.75250 0.77138 0.77682 0.78318 0.79412 0.80344 0.80707 0.81917 0.83777 0.85816 0.86320 0.87717 0.90554 0.90757 0.92875 0.93501 0.96224 0.98114 0.98964 0.99556 1.00837 1.02619 1.04532 1.05480 1.07526 1.08903 1.11014 1.14093 1.15939 1.17150 1.18620 1.20159 1.22054 1.24783 1.27798 1.31435 1.36999 1.41606 1.44539 1.57181 1.69146 1.69728 1.77352 12.91053 13.64780 13.69531 22.22748 22.26406 22.43383 22.48078 22.53518 22.53752 22.54858 22.56128 22.60778 22.61431 22.65107 22.67152 22.69872 22.75018 22.76000 41.43962 41.52002 41.54074 41.54792 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 26 27 28 29 30 31 I I I O O O O C C C C C C C C C C C C C C C H H H H H H H H H 0.151220 0.176949 0.172843 -0.271720 -0.204636 -0.436872 -0.234676 0.353566 0.539854 0.371753 -0.219627 -0.396432 -0.466526 -0.296662 -0.460763 -0.459238 0.262291 -0.307793 -0.269059 0.130848 -0.795614 0.123904 0.284607 0.264651 0.255580 0.295782 0.298165 0.238412 0.238515 0.266525 0.394156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 I I I O O O O C C C C C C C C C C C C C C C 0.151220 0.176949 0.172843 -0.271720 -0.204636 -0.042717 -0.234676 0.353566 0.539854 0.371753 0.064980 -0.131781 -0.466526 -0.041082 -0.460763 -0.459238 0.262291 -0.012011 0.029105 0.130848 -0.052162 0.123904 0.00000 -8.25119229e-01 -5.47152386e-01 -1.06540134e+00 3.08027510e+02 -2.38370430e+00 2.33528769e+02 -5.01551033e+01 2.75997388e+00 2.34931878e+02 -5.5265 -4.8386 -2.1243 -0.0005 0.0001 0.0002 7.9546 10.8694 17.7893 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8531 10.6725 17.6062 20.0430 40.3040 56.7022 72.0055 86.8629 104.2047 108.0587 144.3096 144.7955 154.3063 177.4822 196.8200 202.8899 214.9746 248.6118 259.8224 270.3137 284.2239 318.5180 369.4697 419.8448 439.7681 459.7257 487.4304 493.6555 511.7796 529.1583 547.1880 563.3340 589.5461 600.4271 614.2413 642.6078 658.8888 690.0084 723.9653 725.4996 735.8133 761.1515 823.8581 824.1973 877.4540 878.4502 923.8450 932.1456 947.1593 961.1714 1007.7787 1018.2808 1023.2505 1044.8161 1080.9771 1144.6426 1148.3643 1180.2741 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