Gaussian 09 GINC-KIMIK2070 CBGUSER 000216968 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 612.8641100000003 0 1 AuxInfo=1/0/N:14,16,11,10,20,9,21,18,12,17,19,15,13,3,2,1,8,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1/rA:36IIIO1OO1NNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s4s7s10;s5s6s9;s11;s7;s7;s1s15;s2s15;s8s17;s18;s3s19s20;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s20;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5843.inp" -scrdir="/scratch/" chk=000216968.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216968 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 36 127 127 127 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R33 R34 R35 R36 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 16 16 16 17 18 19 20 20 17 18 21 12 13 34 13 12 15 16 19 35 36 10 11 13 22 12 23 24 14 25 26 27 28 29 17 18 30 31 32 19 20 21 21 33 2.105 2.0945 2.1003 1.2174 1.3766 0.9936 1.2085 1.4102 1.442 1.4867 1.3739 1.0134 1.0137 1.5357 1.5413 1.5183 1.1279 1.5135 1.1124 1.1189 1.5245 1.1091 1.1091 1.0955 1.0999 1.097 1.4024 1.4057 1.1033 1.1089 1.1023 1.424 1.3981 1.4251 1.3857 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 12 12 15 19 19 35 10 10 10 11 11 13 9 9 9 12 12 23 9 9 9 14 14 25 4 4 7 5 5 6 11 11 11 27 27 28 7 7 17 7 7 7 30 30 31 1 1 15 2 2 15 8 8 17 18 18 21 3 3 19 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 15 16 16 35 36 36 11 13 22 13 22 22 12 23 24 23 24 24 14 25 26 25 26 26 7 10 10 6 9 9 27 28 29 28 29 29 17 18 18 30 31 32 31 32 32 15 19 19 15 20 20 17 21 21 21 33 33 19 20 20 112.6571 124.0674 120.2132 115.5722 120.9529 121.2516 117.7857 111.5327 109.179 109.3415 109.0733 109.4575 108.1924 111.3739 110.1129 109.9565 109.6323 109.9875 105.619 111.9207 110.0335 109.1673 110.2722 109.5103 105.7422 119.2187 124.6602 116.1054 119.5078 110.2155 130.2647 111.3399 111.7911 111.739 107.5485 107.5817 106.5789 120.1099 120.1217 119.7677 110.7431 109.2772 110.558 108.1186 109.8047 108.2679 119.7615 119.5812 120.649 122.972 116.7318 120.2731 121.4573 120.6708 117.8716 120.2892 119.5655 120.1453 122.3197 116.5888 121.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 34 34 15 15 16 16 12 12 16 16 12 12 12 15 15 15 35 35 36 36 11 11 11 13 13 13 22 22 22 10 10 10 13 13 13 22 22 22 10 10 11 11 22 22 9 9 23 23 24 24 9 9 9 25 25 25 26 26 26 7 7 18 18 7 7 17 17 1 1 15 15 2 2 15 15 8 8 17 17 18 18 33 33 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 9 4 10 4 10 17 18 17 18 30 31 32 30 31 32 17 21 17 21 12 23 24 12 23 24 12 23 24 14 25 26 14 25 26 14 25 26 5 6 5 6 5 6 4 7 4 7 4 7 27 28 29 27 28 29 27 28 29 1 19 1 19 2 20 2 20 8 21 8 21 21 33 21 33 3 20 3 20 3 19 3 19 2.8971 -178.2369 179.0861 -2.2889 3.6961 -177.6789 93.8864 -86.4085 -90.5295 89.1756 113.3662 -5.63 -124.6972 -62.4011 178.6027 59.5355 179.6234 -0.5954 0.7958 -179.4231 154.8398 32.9997 -82.9775 -84.5509 153.609 37.6318 33.6404 -88.1997 155.8231 -168.0197 69.0054 -46.6195 71.3092 -51.6658 -167.2907 -46.8878 -169.8628 74.5123 148.0853 -33.208 -89.812 88.8947 29.1763 -152.117 -0.1619 -178.7029 121.9565 -56.5845 -122.3266 59.1324 -172.4265 -52.1078 67.2481 -49.5869 70.7318 -169.9123 66.3713 -173.3099 -53.9541 -4.2222 176.8296 176.0717 -2.8766 4.5981 -177.2113 -175.6958 2.4948 2.3001 -177.4869 -178.7497 1.4632 177.5931 -2.3831 -0.7073 179.3164 0.3862 -179.45 -179.825 0.3388 179.4399 -0.7149 -0.584 179.2612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 216 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 36 36 36 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= 11781 NPrTT= 58071 LenC2= 10665 LenP2D= 33926. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 3.44D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00246 0.00290 0.00445 0.00544 0.00662 0.01035 0.01533 0.01779 0.01804 0.01826 0.01908 0.01988 0.02012 0.02028 0.02036 0.02039 0.02131 0.02185 0.02265 0.03347 0.03530 0.03904 0.04161 0.04306 0.04625 0.04828 0.04887 0.05343 0.05506 0.05589 0.05883 0.07190 0.07642 0.08575 0.09242 0.12399 0.12865 0.13353 0.13999 0.14334 0.15236 0.15974 0.15991 0.16000 0.16001 0.16003 0.16011 0.16022 0.16063 0.16310 0.16776 0.17425 0.21012 0.22179 0.22978 0.23641 0.24732 0.24862 0.24979 0.24996 0.24999 0.25000 0.25006 0.25013 0.25176 0.25419 0.26929 0.28139 0.28949 0.29789 0.30381 0.30931 0.31195 0.31653 0.32198 0.32376 0.32705 0.32712 0.32893 0.33335 0.33432 0.33726 0.33787 0.33918 0.34088 0.34264 0.39108 0.39747 0.41237 0.43438 0.43998 0.44940 0.45367 0.45451 0.45705 0.47639 0.48821 0.49917 0.50495 0.84151 0.98485 RFO step: Lambda=-2.33750105D-07. 1 2 3 0.00177923 0.00000243 0.00000000 0.00000195 0.00000052 0.00000052 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 R33 R34 R35 R36 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 4.07415 4.04939 4.07248 2.39323 2.64263 1.88236 2.36718 2.65620 2.71241 2.79828 2.60767 1.92441 1.92418 2.91865 2.94927 2.87939 2.08576 2.89201 2.08949 2.09430 2.91569 2.09397 2.09436 2.08863 2.08648 2.08915 2.68607 2.68787 2.08772 2.08118 2.08771 2.70905 2.66702 2.70764 2.65359 2.06354 1.89978 2.14767 2.08801 2.04741 2.09732 2.10209 2.08375 1.91944 1.91496 1.92338 1.91794 1.90910 1.87861 1.95633 1.91147 1.90640 1.92533 1.89238 1.86972 1.99498 1.89739 1.87472 1.92089 1.90717 1.86374 2.11381 2.13361 2.03570 2.12771 1.95907 2.19475 1.92967 1.94943 1.93918 1.88367 1.88597 1.87335 2.10660 2.11385 2.06200 1.93097 1.87148 1.93050 1.90884 1.91062 1.91093 2.06612 2.06936 2.14768 2.10488 2.07366 2.10461 2.13311 2.12626 2.02381 2.09476 2.09461 2.09382 2.08852 2.06118 2.13349 0.07322 -3.12697 -3.12921 0.02352 0.02725 -3.10320 1.59243 -1.59123 -1.56371 1.53582 2.05059 -0.02978 -2.11242 -1.07698 3.12584 1.04320 3.13787 -0.00351 0.00419 -3.13719 3.03775 0.89489 -1.14778 -1.13383 3.00649 0.96382 0.93174 -1.21113 3.02939 -3.05393 1.07573 -0.93488 1.11944 -1.03409 -3.04469 -0.93934 -3.09286 1.17971 2.48447 -0.71842 -1.68621 1.39409 0.39137 -2.81152 0.17987 -2.97299 2.31487 -0.83800 -1.92592 1.20440 3.09875 -1.08654 1.00473 -1.04363 1.05426 -3.13765 0.99768 3.09557 -1.09635 -0.04048 3.10807 -3.14123 0.00733 0.04514 -3.10633 -3.13748 -0.00576 0.00195 -3.13985 3.13657 -0.00523 3.13435 -0.00577 0.00245 -3.13766 0.00233 -3.14015 -3.13906 0.00164 3.14035 -0.00036 -0.00272 3.13975 0.00000 -0.00001 0.00000 -0.00003 -0.00010 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 0.00004 -0.00004 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00001 -0.00004 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00002 0.00005 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00005 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00008 -0.00006 -0.00002 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00006 -0.00006 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00004 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 -0.00002 -0.00007 -0.00005 -0.00002 -0.00007 0.00003 0.00002 -0.00001 0.00000 -0.00001 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-0.00015 -0.00082 -0.00098 -0.00139 -0.00141 -0.00136 -0.00138 -0.00140 -0.00135 -0.00111 -0.00113 -0.00108 0.00272 0.00202 0.00300 0.00230 0.00292 0.00222 0.00195 0.00167 0.00268 0.00239 0.00274 0.00246 0.00075 0.00075 0.00079 0.00079 0.00079 0.00084 0.00075 0.00075 0.00080 -0.00004 0.00043 -0.00063 -0.00015 -0.00034 -0.00029 0.00025 0.00030 0.00028 0.00041 -0.00019 -0.00007 -0.00017 -0.00011 -0.00023 -0.00016 0.00012 0.00027 0.00000 0.00015 0.00014 -0.00001 0.00008 -0.00007 4.07420 4.04948 4.07255 2.39324 2.64239 1.88237 2.36731 2.65623 2.71235 2.79831 2.60764 1.92438 1.92416 2.91862 2.94929 2.87943 2.08586 2.89185 2.08942 2.09440 2.91564 2.09394 2.09438 2.08860 2.08642 2.08907 2.68613 2.68780 2.08769 2.08117 2.08773 2.70905 2.66698 2.70762 2.65352 2.06354 1.89978 2.14759 2.08804 2.04745 2.09732 2.10203 2.08381 1.91965 1.91470 1.92351 1.91822 1.90907 1.87827 1.95612 1.91194 1.90607 1.92571 1.89200 1.86978 1.99510 1.89738 1.87466 1.92085 1.90717 1.86373 2.11385 2.13345 2.03583 2.12748 1.95912 2.19489 1.92958 1.94945 1.93914 1.88370 1.88601 1.87339 2.10676 2.11377 2.06194 1.93073 1.87148 1.93072 1.90896 1.91062 1.91083 2.06617 2.06928 2.14771 2.10489 2.07359 2.10466 2.13316 2.12625 2.02378 2.09474 2.09461 2.09383 2.08853 2.06114 2.13352 0.07355 -3.12730 -3.12952 0.02349 0.02837 -3.10181 1.59225 -1.59081 -1.56528 1.53485 2.05292 -0.02746 -2.11011 -1.07331 3.12949 1.04685 3.13805 -0.00346 0.00411 -3.13739 3.03779 0.89426 -1.14857 -1.13348 3.00617 0.96334 0.93159 -1.21194 3.02841 -3.05532 1.07431 -0.93624 1.11806 -1.03549 -3.04604 -0.94044 -3.09400 1.17864 2.48719 -0.71639 -1.68321 1.39639 0.39429 -2.80930 0.18182 -2.97133 2.31754 -0.83560 -1.92318 1.20686 3.09950 -1.08579 1.00552 -1.04283 1.05505 -3.13682 0.99843 3.09632 -1.09555 -0.04053 3.10850 3.14133 0.00717 0.04479 -3.10662 -3.13723 -0.00545 0.00223 -3.13944 3.13638 -0.00530 3.13417 -0.00588 0.00222 -3.13783 0.00245 -3.13988 -3.13906 0.00179 3.14050 -0.00037 -0.00264 3.13968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000023 0.009544 0.001779 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.636352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 14 14 14 15 15 16 16 16 17 18 19 20 20 17 18 21 12 13 34 13 12 15 16 19 35 36 10 11 13 22 12 23 24 14 25 26 27 28 29 17 18 30 31 32 19 20 21 21 33 2.1559 2.1428 2.1551 1.2664 1.3984 0.9961 1.2527 1.4056 1.4353 1.4808 1.3799 1.0184 1.0182 1.5445 1.5607 1.5237 1.1037 1.5304 1.1057 1.1083 1.5429 1.1081 1.1083 1.1053 1.1041 1.1055 1.4214 1.4224 1.1048 1.1013 1.1048 1.4336 1.4113 1.4328 1.4042 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 13 12 12 15 19 19 35 10 10 10 11 11 13 9 9 9 12 12 23 9 9 9 14 14 25 4 4 7 5 5 6 11 11 11 27 27 28 7 7 17 7 7 7 30 30 31 1 1 15 2 2 15 8 8 17 18 18 21 3 3 19 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 34 15 16 16 35 36 36 11 13 22 13 22 22 12 23 24 23 24 24 14 25 26 25 26 26 7 10 10 6 9 9 27 28 29 28 29 29 17 18 18 30 31 32 31 32 32 15 19 19 15 20 20 17 21 21 21 33 33 19 20 20 108.8492 123.0525 119.6343 117.308 120.1678 120.4406 119.3901 109.9756 109.7192 110.2014 109.8898 109.3835 107.6364 112.0897 109.519 109.2285 110.3136 108.4253 107.1271 114.304 108.7122 107.4137 110.0588 109.2727 106.7844 121.1127 122.2469 116.6372 121.9086 112.2463 125.7498 110.5617 111.6942 111.1066 107.9261 108.0584 107.3349 120.6994 121.1145 118.1438 110.6365 107.2281 110.6097 109.3684 109.4703 109.4885 118.3799 118.5658 123.0531 120.6007 118.8118 120.5851 122.2184 121.8256 115.956 120.0207 120.0121 119.9671 119.6631 118.0968 122.2401 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 34 34 15 15 16 16 12 12 16 16 12 12 12 15 15 15 35 35 36 36 11 11 11 13 13 13 22 22 22 10 10 10 13 13 13 22 22 22 10 10 11 11 22 22 9 9 23 23 24 24 9 9 9 25 25 25 26 26 26 7 7 18 18 7 7 17 17 1 1 15 15 2 2 15 15 8 8 17 17 18 18 33 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 19 19 19 19 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 9 4 10 4 10 17 18 17 18 30 31 32 30 31 32 17 21 17 21 12 23 24 12 23 24 12 23 24 14 25 26 14 25 26 14 25 26 5 6 5 6 5 6 4 7 4 7 4 7 27 28 29 27 28 29 27 28 29 1 19 1 19 2 20 2 20 8 21 8 21 21 33 21 33 3 20 3 20 3 19 3 4.1951 -179.1623 -179.2907 1.3475 1.5614 -177.8004 91.2397 -91.1707 -89.5938 87.9958 117.4901 -1.7064 -121.033 -61.7061 179.0973 59.7708 179.7867 -0.2009 0.2399 -179.7477 174.0505 51.2733 -65.7629 -64.9637 172.2591 55.2229 53.3847 -69.3925 173.5713 -174.9774 61.6346 -53.5648 64.1393 -59.2487 -174.448 -53.8201 -177.2081 67.5926 142.3496 -41.1623 -96.6129 79.8752 22.4239 -161.088 10.306 -170.34 132.6322 -48.0138 -110.347 69.007 177.5455 -62.2543 57.5667 -59.7955 60.4047 -179.7743 57.1629 177.363 -62.816 -2.3196 178.0794 180.0208 0.4198 2.5861 -177.9794 -179.7644 -0.3299 0.1118 -179.9 179.7121 -0.2997 179.5848 -0.3304 0.1403 -179.7749 0.1335 -179.9176 -179.8548 0.0941 179.929 -0.0206 -0.1557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 612.8641100000003 AuxInfo=1/0/N:14,16,11,10,20,9,21,18,12,17,19,15,13,3,2,1,8,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1/rA:36IIIO1OO1NNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s4s7s10;s5s6s9;s11;s7;s7;s1s15;s2s15;s8s17;s18;s3s19s20;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s20;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.113798 0.000000 6.153267 5.912941 0.000000 4.492446 4.485390 8.437944 0.000000 7.398751 5.965369 10.251965 3.775516 0.000000 6.989545 4.180474 8.518037 3.921336 2.234778 0.000000 3.225196 3.310892 6.344234 2.268607 5.435710 4.671407 0.000000 3.248112 6.291205 3.302538 6.851582 9.241123 8.115355 4.904511 0.000000 5.210048 5.093723 8.302889 2.798587 2.375916 2.477415 3.811230 6.973761 0.000000 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1.103736 2.186550 2.190293 2.754514 2.135178 2.810131 4.761102 5.094431 5.131687 5.652531 6.257439 6.671960 6.921715 0.000000 3.424254 4.568711 6.250350 3.230323 4.525908 3.969442 2.717514 4.662593 2.179270 1.105712 2.704285 2.177057 3.464286 4.146236 2.666672 4.154786 2.898195 3.454482 3.818640 4.232761 4.371217 2.581957 0.000000 4.879002 3.379969 6.619615 3.093730 4.052913 2.650276 2.835835 5.818641 2.177406 1.108255 2.820063 2.154635 2.704426 4.278430 2.949826 4.206699 3.839140 3.122666 4.697377 4.087487 4.756681 3.093400 1.781172 0.000000 6.384451 5.751668 8.010491 4.796073 3.765566 3.007345 5.232860 7.201627 2.184763 2.780848 1.108081 4.230720 2.746583 2.186602 5.299296 6.618401 5.773856 5.496943 6.393185 6.117277 6.521362 3.094856 3.027470 2.601651 0.000000 5.233916 6.408366 7.672567 4.738274 4.240823 4.180526 5.015561 6.240582 2.167793 2.694129 1.108290 4.100590 3.463975 2.176632 5.016608 6.411212 5.081609 5.581052 5.695724 6.131939 6.174756 2.542551 2.383546 3.092944 1.779162 0.000000 7.604496 8.237447 9.898695 6.337845 4.347855 4.775777 7.199013 8.681151 3.557782 4.729808 2.190904 6.053065 4.104243 1.105256 7.379726 8.520492 7.570677 7.820103 8.171838 8.389898 8.545604 3.818016 4.772304 4.948926 2.532186 2.503411 0.000000 7.713807 7.684407 10.455372 5.398780 2.776042 3.509342 6.717347 9.222577 2.905629 4.336439 2.204343 5.408520 2.820297 1.104118 7.200231 7.890232 7.672244 7.646723 8.511874 8.467222 8.854591 3.189419 4.776450 4.548934 2.552498 3.107920 1.786583 0.000000 6.764038 8.160840 10.190110 5.304422 3.356202 4.528381 6.514087 8.478819 2.861311 4.252477 2.198019 5.269881 3.490189 1.105530 6.966461 7.677765 7.141166 7.683043 7.983216 8.459353 8.586757 2.616711 4.373543 4.823469 3.111515 2.548294 1.789225 1.780075 0.000000 4.669687 3.282209 7.117187 3.542103 6.729010 5.813900 2.136910 6.079631 5.726692 4.485478 7.013227 3.210574 5.906729 8.324112 2.799922 1.104775 3.840439 3.196444 4.929583 4.399920 5.112044 5.931247 4.829403 4.564435 7.107958 7.107420 9.191983 8.518701 8.479834 0.000000 4.319889 4.413009 8.245444 2.274462 5.578668 5.261454 2.090843 6.612981 4.917231 4.031294 6.380243 2.507968 5.055412 7.487758 3.390343 1.101313 4.254124 4.261992 5.607346 5.579284 6.123118 4.845418 4.496411 4.469093 6.711495 6.551687 8.459337 7.642607 7.459765 1.800121 0.000000 3.266148 4.680629 7.099885 3.563466 6.897339 6.475884 2.136568 5.271263 5.690346 4.520269 6.959928 3.231428 6.218504 8.208311 2.785593 1.104766 3.196844 3.806083 4.413563 4.847570 5.081707 5.605923 4.568122 4.970863 7.295082 6.850135 9.068724 8.572801 8.158488 1.804073 1.801449 0.000000 6.059060 3.132117 3.114674 6.647267 8.657292 6.905222 4.659505 4.623164 6.743939 5.309196 7.048349 5.497522 7.310671 8.574296 3.449358 5.405912 3.903168 2.173928 3.467345 1.091980 2.167048 7.473894 5.087469 4.663769 6.578771 6.814723 8.929609 8.997818 9.155534 5.043993 6.362869 5.739459 0.000000 7.797616 6.792278 11.212846 3.845940 0.996104 2.386530 5.874015 9.922931 3.288290 4.381101 4.116120 4.531072 1.961599 4.031942 6.887337 6.544387 7.770855 7.364614 8.951266 8.567764 9.269310 3.414066 5.334418 4.609626 4.394703 5.114924 5.023486 3.315713 4.190967 7.042681 5.932042 7.399848 9.097833 0.000000 4.286241 6.955526 2.756041 7.835833 9.987425 9.177394 5.851596 1.018352 7.646415 6.417997 7.732186 6.680050 8.908122 9.068012 4.592678 6.588699 3.381705 4.845056 2.086524 4.066279 2.668616 7.845942 5.479168 6.544042 7.811846 6.897733 9.274251 9.928227 9.215265 6.891205 7.551685 6.183577 4.769766 10.781885 0.000000 2.738352 6.977320 4.306396 6.812768 9.050052 8.600318 5.056086 1.018230 6.804964 5.689072 7.065625 5.788648 8.134110 8.315671 4.096830 5.728545 2.681115 4.852537 2.089191 4.569506 3.379343 6.783709 4.725067 6.099643 7.379689 6.223037 8.643634 9.194033 8.278618 6.272244 6.563714 5.196427 5.517366 9.895151 1.758287 0.000000 0.1342935 0.0793460 0.0633125 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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11781 NPrTT= 58071 LenC2= 10647 LenP2D= 33854. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 3.70D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 240 240 240 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -872.369660640050 -871.876876044324 0.492784595726 -872.358117687844 -0.481241643520 -871.223183938868 1.134933748976 -872.714635240406 -1.491451301538 -872.731731343748 -0.017096103342 -872.768428259819 -0.036696916071 -872.771326049559 -0.002897789740 -872.772192222981 -0.000866173422 -872.772230148119 -0.000037925137 -872.772237584133 -0.000007436014 -872.772238815962 -0.000001231829 -872.772238924813 -0.000000108851 -872.772238964684 -0.000000039872 -872.772238973552 -0.000000008868 -872.772238974352 -0.000000000799 -872.772238974543 -0.000000000192 -872.772238974593 -0.000000000050 -872.772238974591 0.000000000002 -872.772238975 19 8.455687032410e+02 -5.205185992450e+03 1.895576156234e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198685 IEndB= 198685 NGot= 402653184 MDV= 402530432 LenX= 402530432 LenY= 402470942 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. 1.37521543e+00 -9.93932602e-01 -5.96705330e-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 26 27 28 29 30 31 32 33 34 35 36 53 53 53 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003170591 -0.000023819 -0.012369449 -0.009776241 0.010402522 0.007436385 0.013532460 -0.008802184 0.003184631 -0.055707770 0.035713376 -0.023987383 -0.025528453 0.004752272 -0.015972034 0.034684843 0.005084225 0.060538603 0.008950028 0.003116234 0.001342494 0.004445193 -0.004300301 -0.004425065 0.004594423 0.006724549 -0.009709682 0.006391024 -0.010887190 0.007909606 0.003053749 -0.007435153 0.001021999 0.053468739 -0.021900648 0.017261191 -0.022200843 -0.001706681 -0.048174818 -0.008075970 -0.004525795 0.001172074 -0.022721983 0.008958252 -0.004843225 -0.006584189 0.000343844 -0.001983997 0.008082195 -0.002115000 0.007471160 0.004286781 -0.000460815 0.002938831 0.006998113 -0.006715769 -0.003932299 0.000517981 0.003584384 0.016175841 -0.002964912 0.001396328 -0.005962611 0.004880149 -0.005053123 0.012873885 -0.002166044 0.002845152 0.000368165 -0.002797070 0.000787111 -0.006195167 0.000155772 0.000986393 0.000271246 -0.000219580 0.002012629 -0.000269611 -0.000299858 -0.006830560 0.000118501 -0.001018693 0.000634711 0.001577228 -0.000053262 0.002062065 -0.005444599 0.001429413 -0.000088338 0.001521333 0.002214460 -0.005206126 0.002765780 0.002223676 -0.000507933 -0.000230655 -0.001012481 -0.000881197 -0.004963709 0.003415196 -0.000889200 0.002842066 0.003118439 -0.001584809 0.003248412 -0.002144697 0.000510593 -0.003575129 0.060538603 0.013730305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -872.788726826837 -872.788746208238 -0.000019381401 -872.788745954900 0.000000253338 -872.788746315254 -0.000000360355 -872.788746360556 -0.000000045302 -872.788746367417 -0.000000006861 -872.788746368202 -0.000000000785 -872.788746368309 -0.000000000106 -872.788746368298 0.000000000011 -872.788746368326 -0.000000000028 -872.788746368 10 8.447652379695e+02 -5.181743016643e+03 1.884322889471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198685 IEndB= 198685 NGot= 402653184 MDV= 402530432 LenX= 402530432 LenY= 402470942 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.796836 -18.751801 -18.737361 -14.045218 -14.038497 -10.023366 -10.004611 -10.001061 -9.986261 -9.980730 -9.980103 -9.971318 -9.946949 -9.924258 -9.918077 -9.910781 -9.902465 -9.881244 -1.002667 -0.952668 -0.921551 -0.885822 -0.872633 -0.801553 -0.745846 -0.733900 -0.718879 -0.682565 -0.665445 -0.661438 -0.647140 -0.643507 -0.606897 -0.580165 -0.566467 -0.562540 -0.539043 -0.513608 -0.507385 -0.473008 -0.457846 -0.451093 -0.447225 -0.429664 -0.416488 -0.404444 -0.402341 -0.398272 -0.392901 -0.387816 -0.379646 -0.368284 -0.363620 -0.353271 -0.345837 -0.340459 -0.337912 -0.330005 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|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 H 1S|2S|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.03869 0.96972 1.03515 1.06370 0.72460 0.78537 0.83687 0.33722 0.02823 0.03426 0.01418 1.03758 0.96549 0.98489 0.95920 0.87946 0.70082 0.68660 0.55355 0.02650 0.02603 0.02712 1.03796 0.96746 0.83817 0.96491 1.02584 0.50437 0.69637 0.77387 0.01628 0.02292 0.02506 1.13251 0.85918 0.97113 0.87251 1.14024 1.19512 1.04282 0.31278 0.35985 0.37143 1.13238 0.85933 0.95596 0.89088 1.04047 1.19902 1.20200 0.26614 0.43569 0.42927 1.13253 0.85916 0.97549 0.85254 1.25462 1.07603 1.04732 0.44634 0.37718 0.22551 1.15915 0.83103 0.80871 0.76797 0.94604 0.96905 1.17314 0.08321 0.12353 0.40999 1.15903 0.83134 0.81428 0.75994 1.06179 1.10939 0.98613 0.33183 0.40342 0.22779 1.17429 0.81405 0.72644 0.59174 0.84901 0.86527 0.92292 0.00468 0.01143 0.14538 1.17423 0.81405 0.72177 0.68743 0.88500 0.86715 0.93835 0.12878 0.12745 0.20109 1.17431 0.81422 0.72358 0.63983 0.88829 0.83767 0.92322 0.10665 0.10116 0.18085 1.17460 0.81402 0.78968 0.26304 0.82532 0.89145 0.74291 0.01889 0.10865 0.15269 1.17472 0.81385 0.81167 0.25435 0.80752 0.76054 0.83976 0.09674 0.16148 0.09382 1.17424 0.81435 0.72364 0.69356 0.87626 0.91163 0.91945 0.15194 0.20481 0.22715 1.17435 0.81393 0.75700 0.34806 0.83424 0.83928 0.90131 0.03752 0.01937 -0.39616 1.17425 0.81432 0.73206 0.71789 0.97997 0.76685 0.94029 0.21152 0.09602 0.19523 1.17448 0.81385 0.72987 0.77485 0.88001 0.88789 0.76699 0.23137 0.30983 0.12312 1.17449 0.81387 0.73506 0.73211 0.86198 0.83439 0.84036 0.23983 0.24331 0.08412 1.17438 0.81403 0.76624 0.28672 0.85995 0.82926 0.88318 -0.18152 0.02738 -0.32364 1.17439 0.81403 0.75884 0.50747 0.85332 0.81639 0.94901 0.01237 0.06482 0.17290 1.17446 0.81399 0.73264 0.75377 0.80268 0.84656 0.89055 0.18123 0.27277 0.16119 0.50995 0.23508 0.50972 0.24254 0.50258 0.22274 0.51210 0.27069 0.51381 0.28476 0.51078 0.27620 0.51118 0.25561 0.51012 0.27410 0.51004 0.24689 0.50221 0.21750 0.51078 0.25258 0.51114 0.21774 0.47403 0.15521 0.48590 0.19792 0.48550 0.19850 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 32 33 34 35 36 I I I O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.132013 0.152752 0.126775 -0.257582 -0.411143 -0.246706 -0.271811 -0.684952 -0.105222 -0.545302 -0.389775 0.218756 0.185565 -0.697012 0.671101 -0.628414 -0.692262 -0.559509 0.864020 -0.123534 -0.629850 0.254973 0.247742 0.274677 0.217212 0.201429 0.213011 0.233210 0.215779 0.243068 0.280292 0.236641 0.271120 0.370753 0.316181 0.316005 0.00000 1.67254309e+00 -1.12100342e+00 -7.54217662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2512 -2.8493 -1.9170 5.4650 -156.6600 -162.0772 -164.5430 -2.8589 -5.2317 4.5459 4.4334 -0.9838 -3.4496 -2.8589 -5.2317 4.5459 -298.4992 21.6807 -67.0911 -87.5371 -45.6761 -15.0635 -61.9824 -2.0339 -15.0018 3.3983 -8536.6934 -2513.5432 -2899.0119 -109.0902 -366.7040 319.9517 -135.5462 -240.8907 -81.5599 -1850.7441 -2067.6197 -909.6763 -8.8278 -128.5449 68.9530 0 -872.7887464 3.905E-9 2.74E-5 3.2961038,-0.7314334,-2.5646704,-2.1255565,-3.8896577,3.3797375 C01 [X(C13H15I3N2O3)] 1.6725431 -1.1210034 -0.7542177 @ 0.000005357 -0.000032374 -0.000009162 0.000004141 0.000009517 -0.000015674 0.000007983 0.000018462 0.000002775 -0.000000792 -0.000038231 0.000022760 0.000053981 -0.000061849 0.000090825 -0.000034673 0.000023906 0.000020248 0.000001959 -0.000000745 -0.000001722 -0.000007817 0.000017489 -0.000012856 -0.000017756 -0.000044775 0.000085508 -0.000015749 0.000008384 -0.000035519 -0.000035923 -0.000001503 -0.000023689 -0.000003098 -0.000020167 0.000012715 0.000052166 0.000047212 -0.000132013 -0.000003940 -0.000003297 0.000031826 -0.000012552 0.000039015 0.000001480 -0.000001921 0.000042304 0.000009823 0.000028381 -0.000008782 0.000024146 -0.000004506 -0.000025155 -0.000036875 -0.000003944 -0.000011897 -0.000046020 0.000007249 0.000000754 -0.000028013 -0.000031845 0.000031902 0.000002003 -0.000025354 0.000008406 -0.000027516 0.000010262 0.000007429 0.000017083 0.000000793 0.000009864 0.000028366 0.000015957 -0.000017705 0.000003485 0.000010236 -0.000006799 0.000003145 0.000015406 0.000011760 0.000016494 0.000019341 -0.000010556 -0.000005611 0.000010512 -0.000015566 0.000039948 -0.000004590 -0.000028226 -0.000006481 -0.000010623 -0.000002588 -0.000006928 -0.000020497 0.000015946 -0.000020823 0.000010239 0.000022371 -0.000005500 0.000001588 -0.000007861 0.000007083 -0.000011024 0.000017287 -0.000010152 -0.000008947 0.000006069 0.000004841 612.8641100000003 AuxInfo=1/0/N:14,16,11,10,20,9,21,18,12,17,19,15,13,3,2,1,8,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1/rA:36IIIO1OO1NNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s4s7s10;s5s6s9;s11;s7;s7;s1s15;s2s15;s8s17;s18;s3s19s20;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s20;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000216968 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H15I3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 612.8641100000003 0 1 AuxInfo=1/0/N:14,16,11,10,20,9,21,18,12,17,19,15,13,3,2,1,8,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1/rA:36IIIO1OO1NNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s4s7s10;s5s6s9;s11;s7;s7;s1s15;s2s15;s8s17;s18;s3s19s20;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s20;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2227.inp" -scrdir="/scratch/" chk=000216968-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 000216968 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 36 127 127 127 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000280 0.000081 0.088062 0.028829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.025154e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1579.8661213884 243 549 243 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 36 36 36 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 0 0 0 0 0 612.8641100000003 AuxInfo=1/0/N:14,16,11,10,20,9,21,18,12,17,19,15,13,3,2,1,8,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1/rA:36IIIO1OO1NNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s4s7s10;s5s6s9;s11;s7;s7;s1s15;s2s15;s8s17;s18;s3s19s20;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s20;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.177558 0.000000 6.205644 6.100930 0.000000 4.488675 4.597431 8.555303 0.000000 6.970582 6.593889 10.572857 3.357452 0.000000 6.932502 4.711799 9.190784 3.359316 2.318738 0.000000 3.247875 3.313284 6.426879 2.327924 5.328801 4.570332 0.000000 3.281506 6.396951 3.302130 6.885395 9.122624 8.414940 4.945796 0.000000 5.078822 5.379694 8.301667 2.818879 2.427062 2.474089 3.832363 6.825221 0.000000 4.114610 4.112578 6.946868 2.452392 3.660033 2.938005 2.499329 5.590800 1.544484 0.000000 5.822199 6.178197 8.303213 4.364769 3.308193 3.229170 5.027724 7.039705 1.560684 2.543242 0.000000 3.757254 3.831477 7.314290 1.266442 3.935368 3.414597 1.405599 5.762368 2.550541 1.530387 3.916523 0.000000 6.287985 5.360898 9.289826 2.871241 1.398419 1.252658 4.392642 8.088342 1.523705 2.509023 2.524971 3.047171 0.000000 6.979648 7.591512 9.753568 5.316391 3.288180 3.925270 6.376101 8.382942 2.607393 3.945580 1.542919 5.147932 3.104670 0.000000 3.095433 3.117362 4.992103 3.648762 6.290413 5.263148 1.435345 3.772829 4.401471 2.879463 5.245126 2.497331 5.181052 6.723847 0.000000 3.784034 3.830821 7.198293 2.799732 6.119088 5.515981 1.480785 5.686298 5.042003 3.875726 6.372022 2.495349 5.382033 7.629919 2.490607 0.000000 2.155947 4.442037 4.446647 4.515955 7.050742 6.297229 2.482702 2.463463 4.948327 3.549341 5.584907 3.393407 6.017370 7.017125 1.421409 3.357066 0.000000 4.432275 2.142844 4.418259 4.530249 6.883086 5.405192 2.488630 4.254614 5.054523 3.530217 5.723331 3.399308 5.630448 7.252216 1.422357 3.350038 2.439419 0.000000 3.107889 5.017149 3.123074 5.890181 8.222059 7.303445 3.814695 1.379919 5.981419 4.602368 6.334963 4.711312 7.106286 7.781987 2.509641 4.636405 1.433569 2.874702 0.000000 4.967083 3.081980 3.076778 5.868311 8.049365 6.507087 3.778542 3.746494 6.043463 4.554657 6.436564 4.680014 6.747722 7.977920 2.461250 4.594775 2.811195 1.411326 2.484242 0.000000 4.436409 4.412489 2.155065 6.421496 8.633735 7.349608 4.272469 2.458133 6.434713 4.989824 6.702565 5.194972 7.388924 8.211070 2.837609 5.100782 2.430252 2.438588 1.432819 1.404217 0.000000 4.788742 6.140295 8.830722 2.744600 2.442335 3.297141 4.040798 6.965645 1.103736 2.186550 2.190293 2.754514 2.135177 2.810131 4.761102 5.094431 5.131687 5.652531 6.257439 6.671960 6.921715 0.000000 3.424255 4.568711 6.250350 3.230323 4.525908 3.969442 2.717513 4.662592 2.179270 1.105712 2.704285 2.177058 3.464286 4.146236 2.666673 4.154786 2.898195 3.454482 3.818640 4.232761 4.371217 2.581957 0.000000 4.879003 3.379968 6.619614 3.093730 4.052913 2.650277 2.835835 5.818640 2.177406 1.108255 2.820063 2.154635 2.704426 4.278430 2.949826 4.206699 3.839140 3.122666 4.697377 4.087487 4.756681 3.093400 1.781172 0.000000 6.384451 5.751667 8.010491 4.796073 3.765566 3.007345 5.232860 7.201627 2.184762 2.780848 1.108080 4.230720 2.746582 2.186602 5.299296 6.618401 5.773856 5.496943 6.393185 6.117277 6.521362 3.094855 3.027470 2.601650 0.000000 5.233916 6.408366 7.672567 4.738274 4.240823 4.180526 5.015560 6.240582 2.167794 2.694129 1.108291 4.100590 3.463975 2.176632 5.016608 6.411212 5.081609 5.581052 5.695724 6.131939 6.174756 2.542551 2.383546 3.092944 1.779162 0.000000 7.604497 8.237447 9.898695 6.337846 4.347854 4.775777 7.199013 8.681151 3.557782 4.729808 2.190904 6.053066 4.104243 1.105256 7.379727 8.520493 7.570677 7.820103 8.171839 8.389899 8.545604 3.818017 4.772305 4.948926 2.532186 2.503411 0.000000 7.713807 7.684407 10.455372 5.398780 2.776042 3.509342 6.717347 9.222578 2.905629 4.336439 2.204343 5.408520 2.820297 1.104118 7.200231 7.890232 7.672244 7.646724 8.511874 8.467223 8.854592 3.189420 4.776451 4.548935 2.552498 3.107921 1.786584 0.000000 6.764038 8.160839 10.190109 5.304422 3.356202 4.528381 6.514086 8.478818 2.861310 4.252477 2.198019 5.269882 3.490189 1.105530 6.966461 7.677765 7.141166 7.683043 7.983216 8.459353 8.586757 2.616711 4.373543 4.823469 3.111515 2.548294 1.789225 1.780075 0.000000 4.669686 3.282209 7.117187 3.542102 6.729010 5.813899 2.136909 6.079630 5.726691 4.485478 7.013226 3.210573 5.906728 8.324112 2.799921 1.104775 3.840439 3.196444 4.929583 4.399920 5.112045 5.931247 4.829402 4.564436 7.107957 7.107420 9.191983 8.518701 8.479833 0.000000 4.319889 4.413009 8.245444 2.274462 5.578668 5.261455 2.090843 6.612981 4.917231 4.031294 6.380243 2.507968 5.055412 7.487759 3.390343 1.101313 4.254125 4.261992 5.607346 5.579285 6.123119 4.845418 4.496411 4.469093 6.711495 6.551687 8.459338 7.642607 7.459765 1.800121 0.000000 3.266148 4.680628 7.099885 3.563466 6.897339 6.475883 2.136568 5.271263 5.690346 4.520269 6.959927 3.231427 6.218504 8.208310 2.785593 1.104766 3.196845 3.806082 4.413564 4.847570 5.081707 5.605923 4.568121 4.970863 7.295082 6.850134 9.068724 8.572801 8.158488 1.804072 1.801449 0.000000 6.059061 3.132117 3.114673 6.647267 8.657292 6.905222 4.659505 4.623164 6.743939 5.309196 7.048349 5.497522 7.310671 8.574297 3.449358 5.405913 3.903168 2.173928 3.467344 1.091979 2.167048 7.473893 5.087469 4.663768 6.578771 6.814723 8.929610 8.997818 9.155534 5.043993 6.362869 5.739459 0.000000 7.797616 6.792278 11.212845 3.845939 0.996104 2.386530 5.874014 9.922930 3.288289 4.381100 4.116119 4.531072 1.961600 4.031941 6.887337 6.544387 7.770855 7.364614 8.951266 8.567764 9.269310 3.414065 5.334417 4.609626 4.394702 5.114924 5.023486 3.315712 4.190966 7.042681 5.932042 7.399847 9.097832 0.000000 4.286241 6.955525 2.756041 7.835833 9.987425 9.177394 5.851596 1.018352 7.646416 6.417998 7.732187 6.680050 8.908121 9.068013 4.592678 6.588699 3.381705 4.845056 2.086524 4.066279 2.668616 7.845942 5.479168 6.544042 7.811847 6.897733 9.274251 9.928228 9.215265 6.891205 7.551685 6.183577 4.769766 10.781884 0.000000 2.738353 6.977319 4.306396 6.812769 9.050052 8.600318 5.056086 1.018229 6.804965 5.689072 7.065626 5.788648 8.134110 8.315672 4.096831 5.728546 2.681114 4.852537 2.089191 4.569506 3.379343 6.783709 4.725067 6.099643 7.379689 6.223037 8.643634 9.194033 8.278618 6.272243 6.563714 5.196427 5.517365 9.895150 1.758286 0.000000 C13H15I3N2O3 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 0 0 0 0 0 612.8641100000003 AuxInfo=1/0/N:14,16,11,10,20,9,21,18,12,17,19,15,13,3,2,1,8,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.1,21.1/rA:36IIIO1OO1NNCCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s4s7s10;s5s6s9;s11;s7;s7;s1s15;s2s15;s8s17;s18;s3s19s20;s9;s10;s10;s11;s11;s14;s14;s14;s16;s16;s16;s20;s5;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1342935 0.0793460 0.0633125 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= 11781 NPrTT= 58071 LenC2= 10647 LenP2D= 33854. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 3.70D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -872.393076288118 -872.413957850911 -0.020881562793 -872.282232697207 0.131725153704 -872.334693934758 -0.052461237551 -872.758680017641 -0.423986082884 -872.767088230622 -0.008408212981 -872.785240986947 -0.018152756325 -872.788415549319 -0.003174562373 -872.788631456367 -0.000215907047 -872.788742548316 -0.000111091949 -872.788758032188 -0.000015483872 -872.788759890936 -0.000001858748 -872.788760332898 -0.000000441963 -872.788760392542 -0.000000059644 -872.788760401208 -0.000000008666 -872.788760402301 -0.000000001093 -872.788760402460 -0.000000000159 -872.788760402475 -0.000000000015 -872.788760402 18 8.447650865559e+02 -5.181742608815e+03 1.884322640468e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446919832. IVT= 199081 IEndB= 199081 NGot= 939524096 MDV= 499867535 LenX= 499867535 LenY= 499808045 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523489 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=446731686. 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= 29646 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.42D+02 1.09D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.35D+02 3.20D+00. 108 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 9.61D-01 1.36D-01. 108 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 5.70D-04 2.19D-03. 86 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 8.58D-08 2.48D-05. 12 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.16D-11 2.94D-07. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.81D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 535 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.347 -4.235 264.536 -44.749 0.926 159.734 512.412 -6.200 524.081 -115.297 -3.757 244.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3758.200S 2017-11-21T18:22:18.000+01:00 -18.79683 -18.75180 -18.73736 -14.04522 -14.03849 -10.02337 -10.00461 -10.00106 -9.98627 -9.98073 -9.98010 -9.97133 -9.94695 -9.92426 -9.91810 -9.91079 -9.90247 -9.88125 -1.00267 -0.95267 -0.92155 -0.88582 -0.87264 -0.80155 -0.74585 -0.73390 -0.71888 -0.68257 -0.66543 -0.66144 -0.64715 -0.64351 -0.60690 -0.58016 -0.56647 -0.56254 -0.53904 -0.51361 -0.50739 -0.47301 -0.45785 -0.45110 -0.44723 -0.42967 -0.41649 -0.40445 -0.40234 -0.39827 -0.39290 -0.38782 -0.37965 -0.36829 -0.36362 -0.35328 -0.34584 -0.34046 -0.33792 -0.33001 -0.32512 -0.32003 -0.30942 -0.29987 -0.29801 -0.29486 -0.29082 -0.26798 -0.26685 -0.26139 -0.25935 -0.24721 -0.24476 -0.23746 -0.21955 -0.21678 -0.20801 -0.20103 -0.11313 -0.07893 -0.07446 -0.06530 -0.05793 -0.03701 -0.02754 0.00637 0.01959 0.02915 0.02984 0.03382 0.03770 0.04616 0.04713 0.05072 0.05889 0.06095 0.07741 0.09128 0.10486 0.10571 0.11220 0.11720 0.13356 0.13788 0.14443 0.14971 0.15351 0.15971 0.16464 0.16842 0.17075 0.17518 0.18018 0.18198 0.19159 0.19290 0.19499 0.20205 0.21138 0.22212 0.22584 0.23521 0.24032 0.25872 0.26298 0.27144 0.27966 0.28098 0.29257 0.29420 0.30082 0.31438 0.31957 0.32915 0.33619 0.34249 0.34963 0.36147 0.36617 0.37659 0.38075 0.38137 0.38812 0.39609 0.40097 0.40554 0.41466 0.41772 0.42426 0.43666 0.44026 0.44758 0.45367 0.45642 0.46401 0.47573 0.48675 0.49695 0.50259 0.51940 0.52141 0.52497 0.52922 0.54525 0.54615 0.58194 0.59676 0.60236 0.61023 0.62211 0.63924 0.65845 0.69193 0.69773 0.72572 0.74083 0.75359 0.77629 0.78699 0.80684 0.81202 0.81997 0.83645 0.84853 0.85253 0.86045 0.88881 0.89670 0.90815 0.91217 0.92887 0.93771 0.95746 0.97451 0.97818 0.99183 1.01107 1.02426 1.02966 1.05014 1.07873 1.07945 1.09393 1.09841 1.10778 1.12562 1.15174 1.15601 1.16640 1.17925 1.18843 1.19622 1.21697 1.24842 1.27064 1.30507 1.33745 1.37775 1.42455 1.45646 1.54585 1.66741 1.70772 1.76195 12.85311 13.78661 13.98079 22.26079 22.41570 22.47064 22.52218 22.54580 22.56934 22.58088 22.62099 22.64038 22.65935 22.66569 22.69209 22.77123 31.47713 31.56052 41.48044 41.55649 41.57552 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 32 33 34 35 36 I I I O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.132230 0.152608 0.126746 -0.257611 -0.411121 -0.246676 -0.271880 -0.684877 -0.105466 -0.545346 -0.389900 0.218907 0.185539 -0.696948 0.671313 -0.628409 -0.692396 -0.559720 0.864002 -0.123503 -0.629776 0.255033 0.247789 0.274724 0.217276 0.201477 0.213011 0.233221 0.215776 0.243098 0.280249 0.236624 0.271128 0.370752 0.316182 0.315943 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 I I I O O O N N C C C C C C C C C C C C C 0.132230 0.152608 0.126746 -0.257611 -0.040369 -0.246676 -0.271880 -0.052751 0.149567 -0.022833 0.028852 0.218907 0.185539 -0.034940 0.671313 0.131562 -0.692396 -0.559720 0.864002 0.147625 -0.629776 0.00000 -1.77216245e+00 1.13286115e+00 4.48053145e-01 3.02347436e+02 -4.23540193e+00 2.64535731e+02 -4.47494569e+01 9.25633978e-01 1.59734302e+02 -2.7404 -0.0006 -0.0005 0.0003 4.8472 8.0126 12.5405 20.4831 24.6121 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4488 20.4037 24.6001 47.9632 57.1593 63.0281 70.2051 76.2472 86.7301 91.8310 99.4464 106.0798 116.2637 134.3020 161.7803 163.7164 176.9204 198.4005 219.8649 253.1315 266.9559 267.4561 280.8699 290.3544 307.1872 349.0518 372.5631 393.0640 411.0658 449.5979 472.1012 487.1610 503.1302 521.1850 528.3690 573.6332 595.5101 610.2449 621.7656 675.3446 680.7540 708.1167 729.9507 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