Gaussian 09 GINC-KIMIK2073 CBGUSER 000296667 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 365.8939399999999 0 1 AuxInfo=1/0/N:10,11,9,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s5;s6s9;s7s8;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16582.inp" -scrdir="/scratch/" chk=000296667.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 000296667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 127 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 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 5 5 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 6 7 4 5 6 8 12 7 9 13 10 14 11 15 11 16 17 10 18 19 20 21 22 23 2.1942 2.1942 1.4368 1.4368 1.5368 1.5411 1.1175 1.5368 1.5411 1.1175 1.5214 1.1091 1.5214 1.1091 1.5323 1.1037 1.1136 1.5323 1.1037 1.1136 1.1096 1.1167 1.1096 1.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 6 6 8 3 3 3 7 7 9 1 1 1 4 4 10 2 2 2 5 5 11 4 4 4 11 11 16 5 5 5 10 10 18 6 6 6 9 9 20 7 7 7 8 8 22 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 8 12 8 12 12 7 9 13 9 13 13 4 10 14 10 14 14 5 11 15 11 15 15 11 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 113.4193 110.835 108.8907 101.2612 112.8661 111.7183 110.6448 110.835 108.8907 101.2611 112.8662 111.7183 110.6449 109.1311 109.8606 102.2951 113.4317 110.6133 110.9216 109.131 109.8605 102.2952 113.4318 110.6132 110.9217 112.4477 110.9687 107.595 110.5329 108.8909 106.141 112.4476 110.9688 107.595 110.533 108.8908 106.141 112.6221 111.0071 108.4085 109.6954 109.5176 105.3147 112.6221 111.0071 108.4084 109.6954 109.5177 105.3147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 3 3 3 8 8 8 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 9 9 9 13 13 13 3 3 3 7 7 7 13 13 13 1 1 1 4 4 4 14 14 14 2 2 2 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 6 8 12 7 9 13 1 10 14 1 10 14 1 10 14 11 16 17 11 16 17 11 16 17 2 11 15 2 11 15 2 11 15 10 18 19 10 18 19 10 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 6 20 21 6 20 21 6 20 21 -61.1077 63.6189 -179.7594 -61.1077 63.619 -179.7593 -73.9428 48.8942 174.262 163.6148 -73.5482 51.8195 38.1741 161.011 -73.6212 -54.3532 -178.738 65.549 69.1716 -55.2132 -170.9262 -164.8094 70.8058 -44.9072 -73.9427 48.8942 174.262 163.6149 -73.5482 51.8196 38.1741 161.011 -73.6212 -54.3533 -178.7382 65.5487 69.1715 -55.2134 -170.9264 -164.8094 70.8056 -44.9074 80.2861 -43.1581 -158.3713 -42.1476 -165.5918 79.195 -167.3501 69.2057 -46.0075 80.2861 -43.1581 -158.3713 -42.1475 -165.5917 79.1951 -167.35 69.2058 -46.0074 45.0581 169.2289 -75.6508 169.683 -66.1462 48.9741 -74.0899 50.0809 165.2012 45.0582 169.2291 -75.6507 169.6833 -66.1459 48.9744 -74.0897 50.0812 165.2014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 18765 LenC2= 3886 LenP2D= 14146. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 2.44D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00520 0.00728 0.01093 0.01991 0.02377 0.02935 0.03710 0.03850 0.04150 0.04423 0.04649 0.04725 0.04811 0.05027 0.05098 0.05150 0.05686 0.05716 0.05980 0.07321 0.07367 0.07502 0.08125 0.08174 0.08352 0.08374 0.08533 0.08594 0.09717 0.10128 0.11012 0.11211 0.11437 0.12835 0.13382 0.14857 0.15911 0.18102 0.20686 0.23078 0.26487 0.26825 0.27160 0.28629 0.28896 0.29264 0.29956 0.30104 0.31814 0.31900 0.32123 0.32169 0.32219 0.32648 0.32699 0.32737 0.32881 0.33276 0.33345 0.33775 0.34694 0.37363 RFO step: Lambda=-2.10883662D-07. 1 2 3 0.00186151 0.00000181 0.00000000 0.00000141 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 4.26467 4.26467 2.79248 2.79249 2.92178 2.94343 2.08278 2.92177 2.94342 2.08278 2.91304 2.08397 2.91303 2.08397 2.92545 2.09110 2.08951 2.92547 2.09110 2.08951 2.08527 2.09295 2.08527 2.09295 1.93471 1.92960 1.91273 1.81651 1.99266 1.90930 1.89443 1.92961 1.91272 1.81650 1.99266 1.90929 1.89444 1.90132 1.90750 1.76749 1.98262 1.93681 1.95508 1.90132 1.90750 1.76749 1.98262 1.93681 1.95508 1.99065 1.92373 1.85397 1.92360 1.89542 1.87126 1.99064 1.92374 1.85398 1.92360 1.89542 1.87126 1.96310 1.92371 1.87895 1.91535 1.93202 1.84692 1.96311 1.92371 1.87894 1.91534 1.93202 1.84692 -1.11183 1.09955 3.12290 -1.11182 1.09957 3.12292 -1.21542 0.91518 3.13642 2.90156 -1.25102 0.97022 0.77504 2.90565 -1.15630 -0.90842 -3.08291 1.17869 1.26680 -0.90769 -2.92927 -2.88171 1.22698 -0.79460 -1.21544 0.91516 3.13640 2.90154 -1.25104 0.97020 0.77502 2.90562 -1.15632 -0.90845 -3.08294 1.17866 1.26678 -0.90770 -2.92930 -2.88173 1.22697 -0.79463 1.39987 -0.74368 -2.75028 -0.72730 -2.87086 1.40573 -2.93899 1.20064 -0.80596 1.39991 -0.74365 -2.75024 -0.72727 -2.87083 1.40577 -2.93896 1.20067 -0.80592 0.72934 2.87759 -1.37339 2.90390 -1.23103 0.80117 -1.33423 0.81403 2.84623 0.72938 2.87763 -1.37335 2.90394 -1.23099 0.80122 -1.33419 0.81406 2.84627 -0.00003 -0.00003 -0.00003 -0.00003 0.00008 0.00007 -0.00005 0.00008 0.00007 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 -0.00001 -0.00003 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00004 -0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00021 -0.00020 -0.00002 -0.00002 -0.00013 0.00025 -0.00009 -0.00013 0.00025 -0.00009 -0.00025 0.00005 -0.00025 0.00005 0.00031 0.00010 0.00000 0.00031 0.00010 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 0.00017 -0.00012 0.00021 -0.00004 -0.00013 0.00026 -0.00016 -0.00012 0.00021 -0.00004 -0.00013 0.00026 -0.00016 0.00011 0.00011 -0.00011 -0.00037 0.00037 -0.00008 0.00011 0.00011 -0.00011 -0.00037 0.00037 -0.00008 0.00002 -0.00001 0.00017 0.00011 0.00012 -0.00044 0.00002 -0.00001 0.00017 0.00011 0.00012 -0.00044 0.00032 0.00012 -0.00017 -0.00008 0.00002 -0.00025 0.00032 0.00011 -0.00017 -0.00008 0.00003 -0.00025 -0.00053 -0.00064 -0.00075 -0.00053 -0.00064 -0.00075 0.00094 0.00091 0.00082 0.00086 0.00084 0.00074 0.00097 0.00094 0.00085 0.00134 0.00118 0.00161 0.00124 0.00108 0.00151 0.00136 0.00121 0.00164 0.00094 0.00091 0.00082 0.00086 0.00083 0.00074 0.00097 0.00094 0.00085 0.00133 0.00118 0.00161 0.00124 0.00108 0.00151 0.00136 0.00120 0.00164 -0.00050 -0.00071 -0.00038 -0.00046 -0.00068 -0.00034 -0.00060 -0.00082 -0.00048 -0.00049 -0.00070 -0.00037 -0.00046 -0.00067 -0.00034 -0.00060 -0.00081 -0.00048 -0.00061 -0.00029 -0.00063 -0.00051 -0.00020 -0.00053 -0.00092 -0.00060 -0.00094 -0.00060 -0.00028 -0.00062 -0.00051 -0.00019 -0.00053 -0.00091 -0.00059 -0.00093 -0.00014 -0.00014 -0.00022 -0.00022 0.00016 0.00023 -0.00003 0.00016 0.00023 -0.00003 -0.00005 -0.00014 -0.00005 -0.00014 -0.00026 -0.00001 -0.00001 -0.00026 -0.00001 -0.00001 0.00013 0.00011 0.00013 0.00011 0.00006 -0.00022 0.00024 0.00014 0.00007 -0.00019 -0.00003 -0.00022 0.00024 0.00014 0.00006 -0.00019 -0.00003 -0.00004 0.00033 0.00027 -0.00033 0.00011 -0.00027 -0.00004 0.00033 0.00027 -0.00032 0.00011 -0.00027 0.00012 0.00017 -0.00003 -0.00049 0.00004 0.00021 0.00012 0.00017 -0.00003 -0.00049 0.00005 0.00021 0.00019 0.00011 -0.00009 -0.00016 -0.00013 0.00008 0.00019 0.00011 -0.00009 -0.00016 -0.00013 0.00008 -0.00055 -0.00045 -0.00031 -0.00055 -0.00045 -0.00031 0.00070 0.00087 0.00034 0.00051 0.00068 0.00015 0.00064 0.00081 0.00028 0.00109 0.00152 0.00120 0.00104 0.00147 0.00115 0.00082 0.00125 0.00093 0.00070 0.00087 0.00034 0.00050 0.00067 0.00014 0.00064 0.00081 0.00028 0.00109 0.00152 0.00120 0.00104 0.00147 0.00115 0.00082 0.00125 0.00093 -0.00042 -0.00043 -0.00052 -0.00038 -0.00039 -0.00049 -0.00004 -0.00005 -0.00015 -0.00041 -0.00042 -0.00052 -0.00038 -0.00039 -0.00048 -0.00004 -0.00005 -0.00015 -0.00059 -0.00043 -0.00051 -0.00066 -0.00051 -0.00058 -0.00066 -0.00050 -0.00057 -0.00059 -0.00043 -0.00051 -0.00066 -0.00050 -0.00058 -0.00065 -0.00050 -0.00057 -0.00035 -0.00034 -0.00024 -0.00024 0.00003 0.00048 -0.00012 0.00003 0.00048 -0.00012 -0.00029 -0.00009 -0.00029 -0.00009 0.00005 0.00009 -0.00001 0.00005 0.00009 -0.00001 0.00007 0.00009 0.00007 0.00009 0.00023 -0.00034 0.00045 0.00010 -0.00007 0.00007 -0.00019 -0.00034 0.00045 0.00010 -0.00007 0.00007 -0.00019 0.00007 0.00044 0.00016 -0.00070 0.00049 -0.00034 0.00007 0.00044 0.00016 -0.00070 0.00049 -0.00034 0.00014 0.00016 0.00014 -0.00038 0.00016 -0.00023 0.00014 0.00016 0.00014 -0.00038 0.00016 -0.00023 0.00052 0.00022 -0.00026 -0.00023 -0.00011 -0.00017 0.00052 0.00022 -0.00026 -0.00023 -0.00011 -0.00017 -0.00108 -0.00109 -0.00106 -0.00108 -0.00109 -0.00106 0.00164 0.00178 0.00116 0.00137 0.00151 0.00089 0.00161 0.00175 0.00113 0.00243 0.00269 0.00281 0.00228 0.00255 0.00266 0.00219 0.00245 0.00257 0.00164 0.00178 0.00116 0.00136 0.00151 0.00089 0.00161 0.00175 0.00113 0.00243 0.00269 0.00281 0.00228 0.00255 0.00266 0.00219 0.00245 0.00257 -0.00091 -0.00114 -0.00090 -0.00084 -0.00107 -0.00083 -0.00065 -0.00087 -0.00063 -0.00090 -0.00113 -0.00089 -0.00084 -0.00106 -0.00082 -0.00064 -0.00087 -0.00063 -0.00120 -0.00072 -0.00114 -0.00118 -0.00070 -0.00112 -0.00157 -0.00110 -0.00151 -0.00119 -0.00071 -0.00113 -0.00117 -0.00070 -0.00111 -0.00157 -0.00109 -0.00151 4.26432 4.26433 2.79225 2.79226 2.92181 2.94391 2.08266 2.92180 2.94390 2.08266 2.91275 2.08389 2.91274 2.08389 2.92550 2.09119 2.08950 2.92551 2.09119 2.08950 2.08535 2.09305 2.08535 2.09304 1.93494 1.92927 1.91317 1.81660 1.99259 1.90938 1.89424 1.92927 1.91316 1.81660 1.99260 1.90937 1.89425 1.90139 1.90794 1.76765 1.98192 1.93730 1.95474 1.90139 1.90794 1.76765 1.98193 1.93730 1.95474 1.99079 1.92389 1.85411 1.92323 1.89559 1.87103 1.99078 1.92390 1.85412 1.92322 1.89558 1.87103 1.96362 1.92393 1.87868 1.91511 1.93192 1.84675 1.96363 1.92393 1.87868 1.91511 1.93192 1.84674 -1.11291 1.09846 3.12184 -1.11290 1.09848 3.12186 -1.21378 0.91697 3.13759 2.90293 -1.24951 0.97111 0.77666 2.90740 -1.15516 -0.90599 -3.08022 1.18150 1.26909 -0.90514 -2.92661 -2.87952 1.22944 -0.79203 -1.21381 0.91695 3.13756 2.90290 -1.24953 0.97109 0.77662 2.90737 -1.15519 -0.90602 -3.08024 1.18147 1.26906 -0.90516 -2.92663 -2.87955 1.22942 -0.79206 1.39896 -0.74482 -2.75117 -0.72814 -2.87192 1.40490 -2.93964 1.19977 -0.80659 1.39900 -0.74478 -2.75113 -0.72811 -2.87189 1.40494 -2.93960 1.19980 -0.80655 0.72815 2.87687 -1.37452 2.90272 -1.23173 0.80006 -1.33580 0.81293 2.84472 0.72819 2.87691 -1.37447 2.90277 -1.23169 0.80011 -1.33576 0.81297 2.84477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000022 0.006508 0.001862 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.238258e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 6 7 4 5 6 8 12 7 9 13 10 14 11 15 11 16 17 10 18 19 20 21 22 23 2.2568 2.2568 1.4777 1.4777 1.5461 1.5576 1.1022 1.5461 1.5576 1.1022 1.5415 1.1028 1.5415 1.1028 1.5481 1.1066 1.1057 1.5481 1.1066 1.1057 1.1035 1.1075 1.1035 1.1075 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 3 3 3 6 6 8 3 3 3 7 7 9 1 1 1 4 4 10 2 2 2 5 5 11 4 4 4 11 11 16 5 5 5 10 10 18 6 6 6 9 9 20 7 7 7 8 8 22 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 6 8 12 8 12 12 7 9 13 9 13 13 4 10 14 10 14 14 5 11 15 11 15 15 11 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 110.8509 110.5582 109.5911 104.0783 114.1709 109.395 108.543 110.5586 109.5906 104.078 114.1713 109.3945 108.5434 108.9379 109.2917 101.2698 113.5955 110.9713 112.018 108.9376 109.2918 101.2699 113.596 110.9711 112.0177 114.0559 110.2217 106.2247 110.2143 108.5998 107.2151 114.0553 110.2223 106.2252 110.2141 108.5994 107.2152 112.4776 110.2206 107.6558 109.7412 110.6968 105.8208 112.4782 110.2206 107.6556 109.7411 110.6967 105.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 3 3 3 8 8 8 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 9 9 9 13 13 13 3 3 3 7 7 7 13 13 13 1 1 1 4 4 4 14 14 14 2 2 2 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 6 8 12 7 9 13 1 10 14 1 10 14 1 10 14 11 16 17 11 16 17 11 16 17 2 11 15 2 11 15 2 11 15 10 18 19 10 18 19 10 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 6 20 21 6 20 21 6 20 -63.7032 62.9994 178.929 -63.7026 63.0005 178.9301 -69.6385 52.436 179.7038 166.2472 -71.6783 55.5895 44.4068 166.4813 -66.2509 -52.0486 -176.6377 67.5342 72.5825 -52.0067 -167.8347 -165.1098 70.3011 -45.527 -69.6398 52.435 179.7027 166.2458 -71.6793 55.5884 44.4051 166.4799 -66.2524 -52.0503 -176.6392 67.532 72.5813 -52.0077 -167.8364 -165.1112 70.2999 -45.5289 80.2069 -42.6097 -157.5792 -41.6712 -164.4879 80.5427 -168.3919 68.7914 -46.178 80.2088 -42.6081 -157.5772 -41.6694 -164.4864 80.5445 -168.39 68.7931 -46.1761 41.7881 164.874 -78.6892 166.3812 -70.5329 45.9039 -76.4456 46.6403 163.0771 41.7904 164.876 -78.6869 166.3837 -70.5307 45.9064 -76.4433 46.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.8939399999999 AuxInfo=1/0/N:10,11,9,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s5;s6s9;s7s8;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.942088 0.000000 3.495279 3.495276 0.000000 3.063772 4.228478 1.436826 0.000000 4.228482 3.063770 1.436827 2.402087 0.000000 2.194204 5.373177 2.448905 1.536838 2.914964 0.000000 5.373179 2.194203 2.448904 2.914963 1.536836 3.584576 0.000000 4.484630 3.665016 2.423492 1.541109 2.905221 2.564670 2.540839 0.000000 3.665019 4.484629 2.423492 2.905221 1.541109 2.540840 2.564670 3.633300 0.000000 3.065526 5.259855 2.885283 2.556582 2.554632 1.521407 3.162491 3.217700 1.532254 0.000000 5.259858 3.065524 2.885284 2.554632 2.556581 3.162492 1.521407 1.532254 3.217701 3.060404 0.000000 3.019527 4.817687 1.985073 1.117546 3.284120 2.209495 3.878791 2.199630 3.852126 3.506756 3.508425 0.000000 4.817690 3.019524 1.985072 3.284119 1.117545 3.878791 2.209493 3.852125 2.199631 3.508424 3.506755 3.970115 0.000000 2.661010 6.057373 3.405932 2.189071 3.889076 1.109066 4.275463 2.766405 3.495293 2.179398 3.479825 2.650878 4.911951 0.000000 6.057375 2.661011 3.405931 3.889076 2.189069 4.275464 1.109066 3.495293 2.766405 3.479824 2.179398 4.911951 2.650876 4.931001 0.000000 4.707643 4.641554 3.387881 2.193297 3.899183 2.796345 3.488487 1.103702 4.370731 3.594956 2.179975 2.622302 4.901972 2.539720 4.317388 0.000000 5.172577 3.281169 2.696227 2.157028 3.351000 3.496587 2.900295 1.113629 4.402113 4.225426 2.166309 2.410168 4.079056 3.742921 3.927948 1.772490 0.000000 4.641555 4.707645 3.387882 3.899184 2.193298 3.488488 2.796348 4.370733 1.103701 2.179975 3.594961 4.901974 2.622302 4.317388 2.539724 5.081154 5.141483 0.000000 3.281169 5.172575 2.696224 3.350998 2.157028 2.900293 3.496587 4.402110 1.113629 2.166309 4.225426 4.079054 2.410169 3.927945 3.742921 5.141479 5.094912 1.772489 0.000000 3.051762 6.314233 3.837011 3.506135 3.502384 2.180845 4.196262 4.258134 2.173671 1.109551 4.111466 4.324984 4.325413 2.596987 4.363741 4.498532 5.287898 2.558428 2.434538 0.000000 4.038393 5.135951 3.445032 2.954154 2.934710 2.152848 2.970383 3.055420 2.176736 1.116710 2.547912 3.993379 3.971601 2.413377 3.122550 3.282558 4.121978 2.450174 3.081680 1.769932 0.000000 6.314236 3.051758 3.837010 3.502384 3.506134 4.196264 2.180844 2.173671 4.258135 4.111466 1.109551 4.325412 4.324982 4.363743 2.596988 2.558430 2.434537 4.498537 5.287898 5.121237 3.451007 0.000000 5.135955 4.038391 3.445033 2.934713 2.954153 2.970386 2.152847 2.176736 3.055421 2.547914 1.116710 3.971603 3.993378 3.122552 2.413376 2.450172 3.081680 3.282563 4.121980 3.451007 1.714367 1.769933 0.000000 1.5155659 0.1501455 0.1491199 -9.92327 -9.92326 -9.91308 -9.91308 -0.97116 -0.77000 -0.75156 -0.73638 -0.66131 -0.62448 -0.61604 -0.59382 -0.58112 -0.54015 -0.47834 -0.46658 -0.43999 -0.43942 -0.42923 -0.40328 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76727 -9.96635 -9.96634 -9.95931 -9.95930 -9.92327 -9.92326 -9.91308 -9.91308 -0.97116 -0.77000 -0.75156 -0.73638 -0.66131 -0.62448 -0.61604 -0.59382 -0.58112 -0.54015 -0.47834 -0.46658 -0.43999 -0.43942 -0.42923 -0.40328 -0.39889 -0.38727 -0.35859 -0.35687 -0.34695 -0.33245 -0.32306 -0.30552 -0.30397 -0.27609 -0.25852 -0.22922 -0.22681 -0.22361 -0.22078 -0.21332 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1.25796 1.04850 1.13622 0.37697 0.18840 0.34178 1.17443 0.81402 0.74311 0.54540 0.85950 0.81552 0.88097 0.01368 0.03420 0.14821 1.17443 0.81402 0.74311 0.54540 0.85952 0.81540 0.88107 0.01369 0.03409 0.14830 1.17450 0.81405 0.72098 0.76519 0.78677 0.91170 0.85369 0.16216 0.21378 0.22615 1.17450 0.81405 0.72098 0.76519 0.78675 0.91170 0.85371 0.16216 0.21391 0.22601 1.17425 0.81423 0.72321 0.62261 0.88263 0.88873 0.90392 0.11993 0.14424 0.14145 1.17425 0.81423 0.72321 0.62261 0.88262 0.88873 0.90392 0.11991 0.14425 0.14147 1.17427 0.81419 0.72307 0.61673 0.91849 0.86758 0.88378 0.21773 0.10203 0.12987 1.17427 0.81419 0.72307 0.61673 0.91849 0.86760 0.88376 0.21773 0.10204 0.12986 0.51060 0.21897 0.51060 0.21897 0.51027 0.18315 0.51027 0.18315 0.51357 0.26692 0.50648 0.24323 0.51357 0.26692 0.50648 0.24323 0.50980 0.21651 0.51289 0.26551 0.50980 0.21651 0.51289 0.26551 0.0002 0.0012 3.9903 3.9903 -109.0843 -90.6835 -96.8961 0.7669 0.0004 -0.0018 -10.1963 8.2044 1.9919 0.7669 0.0004 -0.0018 0.0102 0.0107 70.2728 0.0017 0.0019 19.0532 0.0054 0.0057 21.1405 -2.3596 -3638.0389 -572.1619 -575.3960 78.5834 0.0729 30.7461 0.0079 0.0690 -0.0084 -704.0906 -652.9027 -182.5842 0.0135 0.0278 11.6366 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.8939399999999 AuxInfo=1/0/N:10,11,9,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s5;s6s9;s7s8;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.972820 0.000000 3.498785 3.498805 0.000000 3.122237 4.256242 1.477719 0.000000 4.256221 3.122232 1.477723 2.433477 0.000000 2.256764 5.456879 2.485724 1.546139 2.952420 0.000000 5.456863 2.256766 2.485731 2.952421 1.546136 3.673685 0.000000 4.579701 3.719616 2.480584 1.557596 2.932721 2.605536 2.568580 0.000000 3.719584 4.579691 2.480575 2.932722 1.557591 2.568581 2.605535 3.643704 0.000000 3.125367 5.406386 2.953025 2.583575 2.605465 1.541517 3.279682 3.255476 1.548090 0.000000 5.406395 3.125367 2.953030 2.605472 2.583575 3.279700 1.541511 1.548084 3.255493 3.182046 0.000000 3.075767 4.824350 2.047134 1.102160 3.341113 2.176486 3.906543 2.175489 3.900055 3.511252 3.520315 0.000000 4.824329 3.075736 2.047133 3.341110 1.102160 3.906545 2.176477 3.900050 2.175489 3.520316 3.511244 4.088285 0.000000 2.698496 6.183521 3.445950 2.197085 3.943306 1.102792 4.408329 2.841658 3.527450 2.206141 3.655396 2.569117 4.950697 0.000000 6.183490 2.698498 3.445954 3.943300 2.197079 4.408316 1.102791 3.527440 2.841648 3.655363 2.206131 4.950691 2.569114 5.118799 0.000000 4.811208 4.714674 3.440130 2.200478 3.908755 2.808179 3.511641 1.106561 4.342763 3.580669 2.192001 2.585615 4.931617 2.595045 4.347758 0.000000 5.218202 3.338829 2.741327 2.147358 3.398259 3.506133 2.937378 1.105722 4.428741 4.260753 2.170515 2.362189 4.171826 3.769994 3.956928 1.780826 0.000000 4.714633 4.811208 3.440130 3.908767 2.200482 3.511648 2.808198 4.342780 1.106562 2.192005 3.580710 4.931629 2.585617 4.347777 2.595055 5.006157 5.139651 0.000000 3.338758 5.218197 2.741305 3.398239 2.147360 2.937353 3.506138 4.428728 1.105722 2.170515 4.260763 4.171809 2.362209 3.956905 3.770000 5.139617 5.131521 1.780828 0.000000 3.079551 6.454387 3.872647 3.516797 3.533496 2.183990 4.311875 4.294628 2.183637 1.103478 4.243681 4.309007 4.307501 2.609601 4.557422 4.490201 5.313032 2.596661 2.418918 0.000000 4.085001 5.371103 3.539594 2.976832 3.024222 2.153732 3.158213 3.099656 2.198903 1.107543 2.720318 3.970679 4.020775 2.431645 3.387944 3.248152 4.176344 2.458774 3.082750 1.763718 0.000000 6.454397 3.079536 3.872644 3.533498 3.516792 4.311894 2.183985 2.183630 4.294646 4.243685 1.103478 4.307489 4.308988 4.557461 2.609602 2.596672 2.418906 4.490250 5.313043 5.276931 3.653189 0.000000 5.371136 4.084989 3.539612 3.024245 2.976845 3.158254 2.153722 2.198893 3.099697 2.720341 1.107539 4.020790 3.970686 3.388000 2.431619 2.458753 3.082740 3.248213 4.176380 3.653202 1.942132 1.763714 0.000000 1.3850738 0.1484079 0.1461888 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= 136 136 136 136 136 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3916 NPrTT= 18765 LenC2= 3886 LenP2D= 14100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 2.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 136 136 136 136 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -409.435251267880 -409.453187751628 -0.017936483748 -409.586001041512 -0.132813289884 -409.590315537580 -0.004314496069 -409.593501937033 -0.003186399453 -409.593564486120 -0.000062549087 -409.593578239058 -0.000013752938 -409.593579620748 -0.000001381690 -409.593579648921 -0.000000028173 -409.593579654394 -0.000000005472 -409.593579654462 -0.000000000068 -409.593579654474 -0.000000000012 -409.593579654 12 3.919287519872e+02 -2.185785597987e+03 7.627786392194e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759910. IVT= 75716 IEndB= 75716 NGot= 402653184 MDV= 359178883 LenX= 359178883 LenY= 359159946 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.25687202e-05 4.91302980e-04 1.56991534e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 53 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011634279 0.002843081 -0.007656535 -0.011634940 -0.002847813 -0.007653869 0.000000435 -0.000007397 -0.025109975 0.005459100 -0.017373550 -0.006484997 -0.005460070 0.017370018 -0.006494761 0.004205800 -0.014545345 0.007204680 -0.004206351 0.014548934 0.007198690 -0.003783102 -0.012795407 -0.003799477 0.003777917 0.012793138 -0.003813450 0.001570850 0.008606298 0.016505258 -0.001567564 -0.008596296 0.016512027 0.000264139 0.000463477 0.012722176 -0.000262826 -0.000455794 0.012722333 -0.001299481 0.002097245 -0.002999150 0.001299848 -0.002099709 -0.002998532 0.001207116 -0.000586203 0.001547942 0.003157515 0.003149173 0.001520571 -0.001206986 0.000587608 0.001548145 -0.003156880 -0.003149018 0.001523015 -0.002095615 -0.002492071 -0.001868614 0.006900326 0.002157801 -0.004128226 0.002095313 0.002491209 -0.001871587 -0.006898823 -0.002159381 -0.004125666 0.025109975 0.007615135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -409.601620649100 -409.601651177044 -0.000030527944 -409.601650814550 0.000000362494 -409.601651419736 -0.000000605186 -409.601651438643 -0.000000018907 -409.601651442330 -0.000000003687 -409.601651442485 -0.000000000155 -409.601651442511 -0.000000000026 -409.601651442507 0.000000000003 -409.601651443 9 3.915664673415e+02 -2.167954434733e+03 7.541263906841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759910. IVT= 75716 IEndB= 75716 NGot= 402653184 MDV= 359178883 LenX= 359178883 LenY= 359159946 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O 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 -18.770502 -9.968666 -9.968658 -9.964117 -9.964117 -9.925628 -9.925617 -9.917509 -9.917507 -0.948720 -0.762559 -0.744525 -0.731139 -0.655502 -0.619689 -0.618637 -0.594691 -0.573123 -0.541715 -0.474448 -0.464268 -0.440557 -0.436526 -0.423718 -0.403168 -0.396816 -0.387748 -0.355053 -0.354752 -0.345193 -0.333622 -0.320985 -0.306118 -0.300920 -0.277984 -0.260708 -0.228238 -0.225901 -0.222989 -0.220042 -0.213620 -0.079264 -0.076012 0.025712 0.027506 0.031780 0.040361 0.042422 0.051157 0.052865 0.077651 0.095826 0.101481 0.102420 0.115795 0.118942 0.122079 0.122965 0.139672 0.149314 0.160117 0.178555 0.185261 0.186816 0.190099 0.199099 0.200646 0.202070 0.220460 0.240598 0.248268 0.280614 0.286155 0.292333 0.298310 0.311301 0.318823 0.333444 0.352265 0.369823 0.373742 0.388317 0.400829 0.402463 0.418842 0.424150 0.434775 0.447916 0.459464 0.482582 0.512784 0.526665 0.555858 0.593048 0.604700 0.674000 0.755760 0.787389 0.792623 0.793410 0.805929 0.839586 0.900690 0.906997 0.928959 0.949564 0.976889 0.992233 0.999724 1.043403 1.062571 1.066275 1.104713 1.105109 1.117787 1.153894 1.153962 1.172497 1.194625 1.205062 1.243205 1.314298 1.451131 1.509211 1.712713 12.765341 13.194400 22.394473 22.493939 22.540442 22.599751 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-0.52737 0.26922 -0.01480 -0.57080 -0.37598 0.38906 -0.04437 0.06452 0.12064 -0.03563 0.04971 0.03461 0.02100 -0.14994 -0.07371 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.03702 0.94522 0.84919 1.04039 0.93618 0.55262 0.82784 0.66324 0.02891 0.04834 0.03592 1.03702 0.94522 0.84915 1.04035 0.93627 0.55256 0.82776 0.66338 0.02891 0.04833 0.03593 1.13244 0.85928 0.95143 0.91736 1.26007 1.03125 1.10676 0.39054 0.20912 0.34759 1.17447 0.81401 0.74220 0.56563 0.85228 0.81711 0.86838 0.01540 0.04179 0.12903 1.17447 0.81401 0.74220 0.56563 0.85230 0.81698 0.86849 0.01541 0.04170 0.12911 1.17457 0.81405 0.72445 0.76709 0.78349 0.90509 0.82976 0.16606 0.20564 0.22038 1.17457 0.81405 0.72445 0.76709 0.78346 0.90508 0.82980 0.16607 0.20575 0.22025 1.17428 0.81424 0.72376 0.62921 0.87621 0.88509 0.90271 0.11397 0.15272 0.13849 1.17428 0.81424 0.72376 0.62921 0.87620 0.88509 0.90272 0.11395 0.15271 0.13852 1.17429 0.81420 0.72420 0.62264 0.91724 0.86326 0.88167 0.20135 0.09900 0.13658 1.17429 0.81420 0.72421 0.62263 0.91724 0.86328 0.88166 0.20135 0.09901 0.13657 0.51650 0.21852 0.51650 0.21852 0.51195 0.18897 0.51196 0.18897 0.51209 0.27330 0.50950 0.23916 0.51209 0.27330 0.50950 0.23916 0.51149 0.21829 0.51483 0.26159 0.51149 0.21829 0.51484 0.26158 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 I I O C C C C C C C C H H H H H H H H H H H H 0.035119 0.035119 -0.205846 -0.020305 -0.020300 -0.590571 -0.590572 -0.410685 -0.410687 -0.434436 -0.434433 0.264982 0.264983 0.299070 0.299070 0.214604 0.251336 0.214605 0.251337 0.270224 0.223580 0.270225 0.223580 0.00000 1.02354044e-04 5.32336467e-04 1.74965237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 0.0014 4.4472 4.4472 -109.6822 -90.0318 -97.4812 0.4474 0.0005 -0.0022 -10.6171 9.0333 1.5838 0.4474 0.0005 -0.0022 0.0124 0.0134 88.8619 0.0019 0.0039 28.8533 0.0060 0.0072 26.9759 -3.1629 -3734.7424 -572.5235 -644.2257 63.0727 0.0827 11.0834 0.0011 0.0729 -0.0137 -712.6906 -671.0295 -195.5154 0.0113 0.0317 8.1411 0 -409.6016514 2.679E-9 5.754E-5 -7.8935565,6.716015,1.1775415,0.3326656,0.0003617,-0.0016386 C01 [X(C8H12I2O1)] 0.0001024 0.0005323 1.7496524 @ -0.000031790 0.000027373 0.000008485 0.000031605 -0.000027556 0.000008423 -0.000000017 -0.000000284 0.000083917 -0.000061763 0.000101132 -0.000168259 0.000061717 -0.000101168 -0.000168311 0.000166879 -0.000006526 0.000028041 -0.000166593 0.000006509 0.000028255 -0.000033193 -0.000076455 0.000028870 0.000033196 0.000076438 0.000028518 -0.000069452 -0.000036706 -0.000081243 0.000069587 0.000036695 -0.000081015 0.000007476 0.000026313 0.000052960 -0.000007494 -0.000026553 0.000052713 0.000013657 0.000074338 0.000017036 -0.000013688 -0.000074200 0.000016900 0.000009295 -0.000006253 0.000044694 0.000047211 -0.000022720 -0.000000761 -0.000009273 0.000006435 0.000044296 -0.000047270 0.000022717 -0.000001129 -0.000006208 0.000047365 0.000007505 -0.000012396 -0.000004950 0.000021119 0.000006186 -0.000047234 0.000007708 0.000012327 0.000005291 0.000021277 365.8939399999999 AuxInfo=1/0/N:10,11,9,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s5;s6s9;s7s8;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000296667 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H12I2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.8939399999999 0 1 AuxInfo=1/0/N:10,11,9,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s5;s6s9;s7s8;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17026.inp" -scrdir="/scratch/" chk=000296667-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 000296667 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 127 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 15.9949146 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 5 5 0 0 0 0 0 0 0 0 0 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 (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| 0.000165 0.000066 0.011642 0.004867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.090504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 612.6599210542 136 302 136 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.8939399999999 AuxInfo=1/0/N:10,11,9,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s5;s6s9;s7s8;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.972821 0.000000 3.498785 3.498806 0.000000 3.122238 4.256242 1.477719 0.000000 4.256222 3.122231 1.477723 2.433476 0.000000 2.256764 5.456879 2.485724 1.546139 2.952420 0.000000 5.456863 2.256766 2.485731 2.952420 1.546135 3.673685 0.000000 4.579701 3.719616 2.480584 1.557596 2.932720 2.605536 2.568579 0.000000 3.719584 4.579691 2.480575 2.932721 1.557591 2.568581 2.605535 3.643704 0.000000 3.125367 5.406386 2.953024 2.583575 2.605465 1.541516 3.279682 3.255475 1.548090 0.000000 5.406396 3.125367 2.953031 2.605472 2.583576 3.279700 1.541512 1.548083 3.255493 3.182046 0.000000 3.075768 4.824350 2.047133 1.102160 3.341113 2.176486 3.906543 2.175489 3.900055 3.511252 3.520314 0.000000 4.824330 3.075736 2.047133 3.341110 1.102159 3.906544 2.176476 3.900050 2.175489 3.520316 3.511244 4.088285 0.000000 2.698497 6.183521 3.445950 2.197085 3.943306 1.102792 4.408328 2.841658 3.527450 2.206140 3.655396 2.569117 4.950697 0.000000 6.183491 2.698498 3.445954 3.943300 2.197079 4.408317 1.102791 3.527440 2.841648 3.655364 2.206132 4.950691 2.569114 5.118800 0.000000 4.811209 4.714674 3.440130 2.200478 3.908755 2.808180 3.511642 1.106562 4.342763 3.580670 2.192001 2.585615 4.931616 2.595045 4.347759 0.000000 5.218203 3.338829 2.741327 2.147358 3.398259 3.506134 2.937379 1.105723 4.428741 4.260753 2.170515 2.362190 4.171826 3.769994 3.956928 1.780826 0.000000 4.714633 4.811208 3.440130 3.908767 2.200482 3.511648 2.808198 4.342779 1.106562 2.192006 3.580711 4.931629 2.585617 4.347778 2.595055 5.006157 5.139651 0.000000 3.338758 5.218196 2.741305 3.398239 2.147360 2.937353 3.506137 4.428727 1.105723 2.170516 4.260763 4.171809 2.362208 3.956905 3.770000 5.139618 5.131522 1.780827 0.000000 3.079550 6.454387 3.872647 3.516796 3.533496 2.183989 4.311875 4.294627 2.183637 1.103479 4.243681 4.309007 4.307501 2.609601 4.557422 4.490202 5.313032 2.596662 2.418918 0.000000 4.085001 5.371103 3.539594 2.976832 3.024223 2.153732 3.158213 3.099656 2.198903 1.107543 2.720317 3.970679 4.020775 2.431645 3.387945 3.248152 4.176344 2.458775 3.082751 1.763719 0.000000 6.454397 3.079537 3.872644 3.533498 3.516792 4.311895 2.183986 2.183630 4.294647 4.243686 1.103479 4.307489 4.308988 4.557461 2.609603 2.596672 2.418907 4.490250 5.313044 5.276931 3.653189 0.000000 5.371137 4.084989 3.539613 3.024245 2.976845 3.158255 2.153722 2.198892 3.099698 2.720342 1.107539 4.020790 3.970686 3.388001 2.431620 2.458753 3.082741 3.248214 4.176380 3.653203 1.942132 1.763713 0.000000 C8H12I2O 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 0 365.8939399999999 AuxInfo=1/0/N:10,11,9,8,6,7,5,4,1,2,3/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:23IIOCCCCCCCCHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s4;s5;s6s9;s7s8;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3850740 0.1484079 0.1461888 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= 3916 NPrTT= 18765 LenC2= 3886 LenP2D= 14100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 136 RedAO= T EigKep= 2.63D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 136 136 136 136 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -409.453751555722 -409.472929252941 -0.019177697218 -409.592868953341 -0.119939700400 -409.597819903260 -0.004950949919 -409.601599773296 -0.003779870036 -409.601673934929 -0.000074161634 -409.601689212740 -0.000015277811 -409.601691267146 -0.000002054405 -409.601691308296 -0.000000041150 -409.601691315269 -0.000000006974 -409.601691315348 -0.000000000078 -409.601691315355 -0.000000000007 -409.601691315 12 3.915663424476e+02 -2.167954244828e+03 7.541262900106e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760134. IVT= 75940 IEndB= 75940 NGot= 402653184 MDV= 359178659 LenX= 359178659 LenY= 359159722 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652814 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=44691172. 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= 9316 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.41D-15 1.39D-09 XBig12= 2.40D+02 8.18D+00. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.41D-15 1.39D-09 XBig12= 2.49D+01 8.48D-01. 69 vectors produced by pass 2 Test12= 5.41D-15 1.39D-09 XBig12= 3.84D-02 3.07D-02. 69 vectors produced by pass 3 Test12= 5.41D-15 1.39D-09 XBig12= 1.95D-05 5.34D-04. 37 vectors produced by pass 4 Test12= 5.41D-15 1.39D-09 XBig12= 1.80D-09 5.18D-06. 4 vectors produced by pass 5 Test12= 5.41D-15 1.39D-09 XBig12= 2.21D-13 5.01D-08. 1 vectors produced by pass 6 Test12= 5.41D-15 1.39D-09 XBig12= 3.03D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 321 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.079 -0.017 111.484 10.189 -0.005 97.218 274.254 0.002 214.753 27.261 -0.002 158.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933.300S 2018-04-22T10:17:41.000+02:00 -18.77050 -9.96867 -9.96866 -9.96412 -9.96412 -9.92563 -9.92562 -9.91751 -9.91751 -0.94872 -0.76256 -0.74453 -0.73114 -0.65550 -0.61969 -0.61864 -0.59469 -0.57312 -0.54172 -0.47445 -0.46427 -0.44056 -0.43653 -0.42372 -0.40317 -0.39682 -0.38775 -0.35505 -0.35475 -0.34519 -0.33362 -0.32099 -0.30612 -0.30092 -0.27799 -0.26071 -0.22825 -0.22591 -0.22299 -0.22005 -0.21362 -0.07927 -0.07601 0.02571 0.02751 0.03178 0.04036 0.04242 0.05116 0.05287 0.07765 0.09583 0.10148 0.10242 0.11580 0.11894 0.12207 0.12296 0.13967 0.14931 0.16011 0.17856 0.18526 0.18682 0.19010 0.19910 0.20065 0.20207 0.22046 0.24060 0.24827 0.28061 0.28616 0.29233 0.29831 0.31129 0.31882 0.33343 0.35226 0.36982 0.37374 0.38831 0.40083 0.40246 0.41884 0.42415 0.43478 0.44791 0.45945 0.48258 0.51279 0.52667 0.55585 0.59304 0.60471 0.67400 0.75575 0.78739 0.79264 0.79342 0.80593 0.83959 0.90070 0.90699 0.92897 0.94955 0.97689 0.99223 0.99973 1.04340 1.06257 1.06627 1.10471 1.10511 1.11777 1.15389 1.15396 1.17249 1.19462 1.20505 1.24320 1.31430 1.45114 1.50921 1.71270 12.76532 13.19438 22.39447 22.49394 22.54044 22.59975 22.60971 22.62776 22.64383 22.66954 41.54400 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 I I O C C C C C C C C H H H H H H H H H H H H 0.035135 0.035135 -0.205821 -0.020279 -0.020277 -0.590670 -0.590670 -0.410708 -0.410709 -0.434394 -0.434394 0.264975 0.264977 0.299087 0.299087 0.214604 0.251352 0.214605 0.251353 0.270227 0.223578 0.270228 0.223579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I I O C C C C C C C C 0.035135 0.035135 -0.205821 0.244697 0.244699 -0.291583 -0.291583 0.055249 0.055249 0.059411 0.059413 0.00000 -6.70598516e-06 -1.74962921e+00 9.47827367e-05 1.79078951e+02 -1.73368650e-02 1.11484383e+02 1.01889709e+01 -4.53061643e-03 9.72180879e+01 -23.0625 -12.4474 -7.9823 -0.0004 -0.0003 0.0005 36.9227 74.2096 113.7466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.9015 73.9513 113.7353 142.9134 161.2417 248.3183 258.6772 287.9555 376.1091 404.0054 426.8243 473.1801 475.8215 593.9497 652.6254 672.0388 716.8056 767.2440 803.2854 816.7913 837.0382 887.9418 919.8169 938.7043 972.7940 988.7444 1023.9074 1052.6834 1058.0230 1082.9561 1110.1880 1133.0309 1150.5889 1154.2465 1198.3487 1208.1500 1228.7390 1270.8876 1276.5715 1296.5198 1302.2179 1324.8463 1334.4880 1344.0507 1351.4137 1352.7959 1364.5603 1445.1249 1445.3621 1450.8693 1491.0805 2990.0674 2994.6714 2997.0595 2997.6371 3051.9516 3052.3459 3059.7263 3060.6715 3064.5798 3067.8203 3070.2918 3073.0189 11.0521 6.6814 7.4721 4.2574 6.8672 3.7894 2.6308 1.7961 2.7229 6.8328 4.1460 5.6136 2.4269 2.8209 4.7051 3.0666 2.6362 2.2793 3.6443 3.4206 3.0804 2.0059 2.3110 2.0937 2.5263 2.8373 1.6974 2.7368 1.6148 1.5139 1.7771 1.3772 1.2063 1.2202 1.4488 1.1918 1.6930 1.5211 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