Gaussian 09 GINC-KIMIK2025 CBGUSER 000210851 EM64L-G09RevD.01 20-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 598.8574100000002 0 1 AuxInfo=1/0/N:19,9,10,8,18,15,17,16,11,13,14,12,20,3,2,1,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:32IIIO1OO1NCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s7s10;s7;;s1s12s13;s13;s2s12;s3s13;s16s17;s15;s5s6s15;s8;s8;s9;s9;s10;s10;s15;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23830.inp" -scrdir="/scratch/" chk=000210851.chk nprocshared=4 mem=7GB #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 000210851 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 32 127 127 127 16 16 16 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 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 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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 15 15 15 16 17 18 19 19 19 14 16 17 11 20 32 20 8 11 12 9 21 22 10 23 24 11 25 26 14 16 14 15 17 19 20 27 18 18 28 29 30 31 2.1207 2.1076 2.1101 1.2078 1.379 0.9945 1.2063 1.4939 1.4147 1.4306 1.5456 1.1113 1.11 1.5373 1.1043 1.1041 1.5187 1.1068 1.1066 1.4099 1.4062 1.406 1.5117 1.404 1.5281 1.5174 1.1406 1.3928 1.3943 1.0991 1.0983 1.1001 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 8 8 11 7 7 7 9 9 21 8 8 8 10 10 23 9 9 9 11 11 25 4 4 7 7 7 14 14 14 15 1 1 12 13 13 13 19 19 20 2 2 12 3 3 13 16 16 17 15 15 15 29 29 30 5 5 6 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 32 11 12 12 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 7 10 10 14 16 16 15 17 17 12 13 13 19 20 27 20 27 27 12 18 18 13 18 18 17 28 28 29 30 31 30 31 31 6 15 15 112.5658 113.8622 120.5606 125.4027 104.4287 110.04 110.2612 111.8981 111.9337 108.2544 106.9711 110.7322 110.7786 110.9272 110.9735 106.5115 107.2033 112.1304 112.1497 109.6633 109.542 106.1461 124.0904 128.3731 107.5249 120.9961 120.0383 118.9653 120.3955 117.6122 121.9754 118.2595 120.2427 121.4977 110.6241 114.3064 109.4639 110.9099 107.5155 103.5853 123.4979 116.1591 120.337 123.4915 114.6294 121.8784 119.6925 120.0381 120.2685 110.9829 112.4715 111.0764 107.596 107.8984 106.5806 119.7239 110.1349 129.7482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 32 32 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 25 25 26 26 7 7 16 16 7 7 14 14 15 15 17 17 14 14 14 17 17 17 14 14 15 15 13 13 13 20 20 20 27 27 27 13 13 19 19 27 27 2 2 12 12 3 3 13 13 5 5 7 7 7 7 7 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 18 6 15 9 21 22 9 21 22 4 10 4 10 14 16 14 16 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 4 7 4 7 4 7 1 13 1 13 2 18 2 18 1 12 1 12 19 20 27 19 20 27 3 18 3 18 29 30 31 29 30 31 29 30 31 5 6 5 6 5 6 17 28 17 28 16 28 16 28 6.1312 179.62 -0.9053 -121.1551 119.5001 -176.3578 63.3924 -55.9523 179.9127 1.0629 -4.892 176.2582 97.2097 -82.9588 -77.6867 102.1448 0.3679 -120.6171 121.4365 119.3654 -1.6196 -119.5661 -118.9127 120.1023 2.1559 0.218 -120.1916 120.4896 121.0792 0.6695 -118.6492 -120.7268 118.8635 -0.4553 -179.5443 -0.7594 -57.5785 121.2065 58.5376 -122.6774 -0.987 178.8693 179.1798 -0.964 0.4919 -178.5881 -179.6732 1.2467 1.1445 -178.7089 179.6806 -0.1728 102.0737 -131.8821 -16.2252 -76.3972 49.6471 165.3039 -178.6236 1.068 -0.1121 179.5795 -63.2701 57.3281 176.6926 168.8072 -70.5946 48.7699 56.2097 176.8079 -63.8276 39.7803 -147.5785 165.6752 -21.6836 -79.2512 93.39 -179.5354 0.1067 -0.39 179.2521 178.9174 -0.7239 -0.7997 179.559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 192 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 32 32 32 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= 10011 NPrTT= 49552 LenC2= 9117 LenP2D= 29634. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 3.74D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00388 0.00487 0.00518 0.00719 0.00920 0.01142 0.01419 0.01755 0.01855 0.01971 0.01988 0.02069 0.02125 0.02163 0.02213 0.03131 0.03288 0.03629 0.04172 0.04284 0.04995 0.05200 0.05279 0.05545 0.05600 0.05770 0.05871 0.06138 0.06515 0.06925 0.07285 0.08106 0.08660 0.10329 0.11057 0.13371 0.13771 0.13997 0.15441 0.15970 0.16000 0.16034 0.16204 0.19430 0.20410 0.21548 0.22077 0.23461 0.23580 0.24265 0.24943 0.24994 0.25043 0.25233 0.25453 0.25691 0.26723 0.27867 0.28081 0.29563 0.29658 0.29970 0.30766 0.31193 0.32315 0.32540 0.32583 0.32898 0.32987 0.33227 0.33247 0.33696 0.33765 0.33799 0.33919 0.35620 0.39131 0.41051 0.41095 0.42580 0.45982 0.46791 0.47500 0.48592 0.49367 0.52098 0.58675 0.85765 1.02115 RFO step: Lambda=-1.32502070D-07. 1 2 0.00055346 0.00000024 0.00000044 0.00000040 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 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 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 D84 D85 4.09234 4.05232 4.07995 2.37340 2.64976 1.88149 2.35906 2.80878 2.66283 2.69320 2.93766 2.08625 2.09410 2.92595 2.08656 2.08255 2.90050 2.08076 2.09247 2.69314 2.68053 2.69671 2.88654 2.69295 2.92655 2.89348 2.09774 2.65792 2.66311 2.06195 2.08534 2.08257 2.08384 1.90415 1.98358 2.14531 2.15383 1.79363 1.92996 1.92352 1.96532 1.95524 1.89494 1.81914 1.90863 1.95008 1.91760 1.97623 1.89096 1.82758 1.99329 1.95670 1.92141 1.88288 1.87916 2.18647 2.23412 1.86233 2.12953 2.10304 2.05056 2.11713 2.01764 2.14719 2.01854 2.10716 2.15747 1.96811 2.00939 1.86438 1.95749 1.85779 1.78791 2.10371 2.06501 2.11441 2.13956 2.00248 2.14114 2.08512 2.09740 2.10063 1.91332 1.95251 1.91469 1.89587 1.90318 1.88343 2.13320 1.94277 2.20121 0.04327 3.07404 -0.29827 -2.39967 1.78828 2.87516 0.77376 -1.32148 -3.11742 0.00070 -0.00784 3.11028 1.63973 -1.51378 -1.46693 1.66275 0.46304 -1.58659 2.60321 2.53990 0.49027 -1.60311 -1.60133 2.63223 0.53885 -0.47289 -2.57586 1.56392 1.57053 -0.53244 -2.67584 -2.59583 1.58439 -0.55901 -2.86494 0.30097 -0.71486 2.45106 1.33119 -1.78608 -0.00830 3.12798 -3.13832 -0.00204 0.00010 -3.12956 3.13030 0.00064 0.04384 -3.09218 3.13376 -0.00226 1.78571 -2.22096 -0.24913 -1.30031 0.97621 2.94804 -3.13643 0.00831 -0.04750 3.09724 -1.06507 1.03918 3.12872 2.91562 -1.26331 0.82622 0.97368 3.07793 -1.11572 0.63439 -2.62329 2.91603 -0.34165 -1.38178 1.64373 -3.12481 0.00752 0.00511 3.13744 3.13460 0.00229 -0.00991 3.14096 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00010 0.00005 0.00006 -0.00001 -0.00005 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00003 0.00005 0.00002 0.00005 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00006 -0.00007 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00004 0.00003 0.00003 0.00001 0.00003 0.00000 0.00003 0.00002 -0.00012 0.00000 0.00003 -0.00007 0.00000 0.00004 0.00004 0.00003 -0.00001 0.00001 0.00005 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00010 0.00003 0.00006 -0.00002 -0.00001 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-0.00026 -0.00024 -0.00081 -0.00079 -0.00067 -0.00066 -0.00071 -0.00070 0.00004 0.00027 -0.00012 0.00011 -0.00005 -0.00027 0.00005 -0.00018 4.09233 4.05226 4.07995 2.37343 2.64973 1.88145 2.35916 2.80887 2.66295 2.69319 2.93741 2.08625 2.09421 2.92592 2.08659 2.08262 2.90051 2.08086 2.09236 2.69316 2.68050 2.69681 2.88655 2.69302 2.92657 2.89339 2.09772 2.65789 2.66311 2.06195 2.08533 2.08258 2.08386 1.90401 1.98342 2.14547 2.15380 1.79364 1.93005 1.92355 1.96558 1.95501 1.89479 1.81924 1.90867 1.95007 1.91751 1.97621 1.89095 1.82762 1.99303 1.95717 1.92098 1.88308 1.87914 2.18651 2.23403 1.86240 2.12984 2.10274 2.05054 2.11721 2.01763 2.14712 2.01858 2.10714 2.15746 1.96810 2.00950 1.86432 1.95754 1.85779 1.78778 2.10362 2.06504 2.11446 2.13969 2.00236 2.14113 2.08511 2.09736 2.10068 1.91324 1.95257 1.91467 1.89589 1.90322 1.88343 2.13334 1.94259 2.20126 0.04332 3.07409 -0.29908 -2.40083 1.78722 2.87527 0.77352 -1.32161 -3.11747 0.00179 -0.00882 3.11045 1.63968 -1.51383 -1.46596 1.66372 0.46325 -1.58635 2.60345 2.54035 0.49075 -1.60264 -1.60105 2.63254 0.53915 -0.47249 -2.57480 1.56483 1.57099 -0.53132 -2.67488 -2.59546 1.58541 -0.55815 -2.86468 0.30005 -0.71511 2.44962 1.33079 -1.78767 -0.00889 3.12776 -3.13890 -0.00225 0.00013 -3.12937 3.13033 0.00083 0.04450 -3.09190 3.13430 -0.00211 1.78572 -2.22078 -0.24908 -1.30015 0.97653 2.94823 -3.13639 0.00825 -0.04758 3.09706 -1.06525 1.03900 3.12856 2.91525 -1.26369 0.82587 0.97343 3.07768 -1.11595 0.63358 -2.62409 2.91536 -0.34231 -1.38249 1.64303 -3.12477 0.00779 0.00499 3.13755 3.13455 0.00202 -0.00986 3.14078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000019 0.002562 0.000553 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.284822e-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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 13 15 15 15 16 17 18 19 19 19 14 16 17 11 20 32 20 8 11 12 9 21 22 10 23 24 11 25 26 14 16 14 15 17 19 20 27 18 18 28 29 30 31 2.1656 2.1444 2.159 1.256 1.4022 0.9956 1.2484 1.4863 1.4091 1.4252 1.5545 1.104 1.1081 1.5483 1.1042 1.102 1.5349 1.1011 1.1073 1.4251 1.4185 1.427 1.5275 1.425 1.5487 1.5312 1.1101 1.4065 1.4093 1.0911 1.1035 1.102 1.1027 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 20 8 8 11 7 7 7 9 9 21 8 8 8 10 10 23 9 9 9 11 11 25 4 4 7 7 7 14 14 14 15 1 1 12 13 13 13 19 19 20 2 2 12 3 3 13 16 16 17 15 15 15 29 29 30 5 5 6 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 32 11 12 12 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 7 10 10 14 16 16 15 17 17 12 13 13 19 20 27 20 27 27 12 18 18 13 18 18 17 28 28 29 30 31 30 31 31 6 15 15 109.0999 113.6508 122.9173 123.4051 102.7672 110.5787 110.2095 112.6047 112.0269 108.5718 104.2292 109.3564 111.7311 109.8705 113.2298 108.3443 104.7128 114.2069 112.1108 110.0888 107.8813 107.668 125.2754 128.0055 106.7035 122.0129 120.4956 117.4882 121.3026 115.6024 123.0247 115.654 120.7312 123.6141 112.7645 115.1296 106.8209 112.1562 106.4435 102.4394 120.5336 118.3164 121.1466 122.5876 114.7339 122.6783 119.4684 120.1721 120.3573 109.6252 111.8707 109.7037 108.6256 109.0443 107.9128 122.2233 111.3127 126.1203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001|-DE/DX = -0.0001|-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 D83 D84 32 32 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 9 9 25 25 26 26 7 7 16 16 7 7 14 14 15 15 17 17 14 14 14 17 17 17 14 14 15 15 13 13 13 20 20 20 27 27 27 13 13 19 19 27 27 2 2 12 12 3 3 13 5 5 7 7 7 7 7 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 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 20 20 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 14 14 14 14 15 15 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 18 18 18 18 18 18 18 6 15 9 21 22 9 21 22 4 10 4 10 14 16 14 16 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 4 7 4 7 4 7 1 13 1 13 2 18 2 18 1 12 1 12 19 20 27 19 20 27 3 18 3 18 29 30 31 29 30 31 29 30 31 5 6 5 6 5 6 17 28 17 28 16 28 16 2.479 176.1293 -17.0897 -137.4909 102.4608 164.7344 44.3332 -75.7151 -178.6149 0.0402 -0.4492 178.2059 93.9497 -86.7331 -84.0487 95.2685 26.5304 -90.9048 149.1532 145.5257 28.0905 -91.8515 -91.7493 150.8155 30.8735 -27.0949 -147.586 89.6062 89.9847 -30.5064 -153.3142 -148.7301 90.7788 -32.029 -164.1492 17.2443 -40.9583 140.4352 76.2715 -102.3351 -0.4755 179.2199 -179.8123 -0.1169 0.0057 -179.3107 179.3531 0.0366 2.5118 -177.1688 179.5513 -0.1293 102.3134 -127.2516 -14.2742 -74.5021 55.9329 168.9103 -179.7044 0.4759 -2.7214 177.4589 -61.0238 59.5408 179.2625 167.0529 -72.3825 47.3391 55.788 176.3526 -63.9258 36.3476 -150.3037 167.0763 -19.575 -79.1699 94.1788 -179.0385 0.4309 0.2927 179.762 179.5995 0.1311 -0.5678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 598.8574100000002 AuxInfo=1/0/N:19,9,10,8,18,15,17,16,11,13,14,12,20,3,2,1,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:32IIIO1OO1NCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s7s10;s7;;s1s12s13;s13;s2s12;s3s13;s16s17;s15;s5s6s15;s8;s8;s9;s9;s10;s10;s15;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.136523 0.000000 6.174673 5.887568 0.000000 3.777711 4.463897 7.074797 0.000000 4.622395 6.791727 3.454316 7.203815 0.000000 5.494593 8.290381 3.574044 8.077647 2.237466 0.000000 3.215463 3.326375 6.328118 2.318549 5.870147 7.300401 0.000000 3.885513 3.754320 7.221452 3.587310 6.289045 8.011159 1.493908 0.000000 4.576678 4.701280 8.624836 3.640065 7.698422 9.314527 2.402385 1.545634 0.000000 4.403014 4.854656 8.613227 2.458164 8.049350 9.376485 2.366750 2.477818 1.537347 0.000000 3.560990 4.070075 7.226309 1.207840 6.971062 8.146300 1.414683 2.437827 2.459835 1.518655 0.000000 3.052287 3.113080 4.898998 2.926597 4.692707 6.062215 1.430581 2.539999 3.772535 3.757799 2.528393 0.000000 3.078627 4.930604 3.113458 4.616493 2.769043 3.659113 3.765915 4.720206 5.999933 5.940331 4.622642 2.456836 0.000000 2.120713 4.418567 4.404744 3.497865 3.711989 4.860668 2.472184 3.465537 4.645947 4.570911 3.324696 1.409879 1.406023 0.000000 3.281958 6.441999 3.402626 5.619467 2.375873 2.469461 5.003387 5.896834 7.093075 6.991541 5.722351 3.838421 1.511742 2.532424 0.000000 4.379254 2.107648 4.308892 3.752985 4.888218 6.277746 2.457270 3.335965 4.620962 4.677126 3.482653 1.406247 2.825743 2.426024 4.337381 0.000000 4.384944 4.324798 2.110145 5.135784 3.135238 4.055553 4.224093 5.159102 6.529894 6.518986 5.163391 2.793689 1.404007 2.403755 2.550403 2.409882 0.000000 4.913161 2.995037 2.974706 4.792918 4.225777 5.414409 3.733686 4.606461 5.962337 6.003576 4.717020 2.428128 2.445983 2.792791 3.838174 1.392762 1.394259 0.000000 4.039084 7.108385 3.648908 5.809385 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7.646455 9.714266 9.743117 9.358879 8.527971 2.496689 6.347565 1.796623 1.782709 0.000000 5.540859 7.760496 4.050329 8.281915 0.995644 2.396795 6.844080 7.169380 8.707898 9.037529 7.994786 5.712060 3.789960 4.729361 3.288892 5.871257 4.091218 5.162785 4.510723 1.967508 6.990926 6.774241 9.229891 9.190433 10.019957 9.169722 3.584391 5.705958 5.409170 4.779459 4.634144 0.000000 0.1594153 0.1071536 0.0690887 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10011 NPrTT= 49552 LenC2= 9082 LenP2D= 29461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 4.21D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -815.912218212641 -815.416229446805 0.495988765835 -815.968461397843 -0.552231951037 -816.186993608971 -0.218532211128 -816.248169927261 -0.061176318290 -816.274744056102 -0.026574128841 -816.277079210002 -0.002335153900 -816.277570543175 -0.000491333173 -816.277626509398 -0.000055966223 -816.277630456593 -0.000003947194 -816.277631809983 -0.000001353390 -816.277631894810 -0.000000084828 -816.277631902268 -0.000000007457 -816.277631903396 -0.000000001128 -816.277631903487 -0.000000000091 -816.277631903499 -0.000000000012 -816.277631903 16 7.893597407509e+02 -4.778385476032e+03 1.728699520966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950368. IVT= 175925 IEndB= 175925 NGot= 939524096 MDV= 604499791 LenX= 604499791 LenY= 604447821 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.93765955e-01 2.82519926e-01 1.57800056e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 53 53 53 8 8 8 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 0.006581582 0.010183226 -0.000876912 0.011113633 -0.004465517 0.001155095 -0.012729314 -0.008957904 -0.001130717 -0.017910173 -0.010100408 -0.070771883 0.018262274 -0.004942870 0.023812668 -0.064005569 0.010527522 -0.026211851 0.004650161 0.005087181 0.014297297 -0.008663208 -0.004718439 0.000653497 0.009464026 0.003861109 0.006941847 0.011002244 0.004620969 -0.002606429 0.008225461 0.003312189 0.061461116 0.023340373 0.004895607 -0.002033007 -0.010939566 0.013554557 0.001650400 0.001551098 -0.003683746 0.000080432 -0.002125363 0.013923370 -0.003503818 -0.001688068 -0.001510897 -0.000190268 0.001158080 -0.004920289 -0.000130062 -0.003506028 -0.015741911 0.003047476 -0.004782287 0.002025999 -0.012645909 0.042899840 -0.001851728 0.018360013 -0.001107451 0.003127363 -0.001574104 0.000216235 -0.002049124 -0.001675486 -0.001359320 -0.000084153 0.000011513 -0.001089007 -0.000871735 0.000110595 -0.002830228 -0.000100309 -0.001396741 -0.002222775 -0.001779633 -0.001225965 -0.004799514 -0.017987031 -0.001270413 0.000798626 0.005143221 -0.000816326 0.003776350 0.001306133 -0.001012812 0.000129198 -0.002021150 0.000830383 -0.001996192 0.002325275 0.000908547 -0.001415116 0.001893121 -0.004248176 0.070771883 0.014628689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -816.294385791574 -816.294401354916 -0.000015563342 -816.294401144306 0.000000210610 -816.294401466763 -0.000000322457 -816.294401503333 -0.000000036570 -816.294401508826 -0.000000005493 -816.294401509809 -0.000000000983 -816.294401509889 -0.000000000080 -816.294401509854 0.000000000034 -816.294401510 9 7.885826399926e+02 -4.746589001019e+03 1.713219912002e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=340950368. IVT= 175925 IEndB= 175925 NGot= 939524096 MDV= 604499791 LenX= 604499791 LenY= 604447821 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818335 -18.775153 -18.739255 -14.046012 -10.048573 -10.005009 -9.986893 -9.985864 -9.984003 -9.982094 -9.965635 -9.951331 -9.947915 -9.946840 -9.919164 -9.914997 -9.897056 -1.025327 -0.955653 -0.945363 -0.886168 -0.827621 -0.768322 -0.749920 -0.715215 -0.706998 -0.661710 -0.660061 -0.649385 -0.649253 -0.621831 -0.577577 -0.566423 -0.560467 -0.548865 -0.515374 -0.485023 -0.465752 -0.454168 -0.447632 -0.434781 -0.422500 -0.417041 -0.400427 -0.397659 -0.386708 -0.383041 -0.379919 -0.372082 -0.357881 -0.354533 -0.351696 -0.341867 -0.341094 -0.335847 -0.331384 -0.325489 -0.323710 -0.302450 -0.293293 -0.289905 -0.283142 -0.254882 -0.252334 -0.249062 -0.248590 -0.243361 -0.232027 -0.227632 -0.220151 -0.206390 -0.113332 -0.080677 -0.077152 -0.072311 -0.070684 -0.055819 -0.028293 0.012722 0.016837 0.020783 0.033180 0.036741 0.037474 0.043293 0.045242 0.051001 0.052684 0.065605 0.076515 0.094427 0.104116 0.114305 0.123232 0.128140 0.130068 0.138097 0.142680 0.150572 0.153793 0.158433 0.167830 0.170042 0.176685 0.182929 0.192711 0.199566 0.206268 0.211815 0.215883 0.220633 0.222602 0.238280 0.240603 0.254554 0.265618 0.273359 0.278567 0.289144 0.291701 0.299483 0.302706 0.312661 0.315965 0.328894 0.333356 0.339905 0.344143 0.346610 0.352729 0.363406 0.372074 0.382367 0.385699 0.398810 0.403312 0.408063 0.416595 0.423672 0.425056 0.430550 0.443894 0.449001 0.456733 0.467221 0.473199 0.487787 0.493897 0.505835 0.518846 0.525789 0.549102 0.550786 0.555831 0.597624 0.602258 0.613566 0.633143 0.648952 0.674030 0.684117 0.698983 0.749198 0.768256 0.774987 0.784443 0.794574 0.807706 0.817631 0.827030 0.837265 0.843419 0.850191 0.858632 0.897619 0.910910 0.924655 0.930600 0.948715 0.958047 0.976203 0.990467 1.002488 1.016706 1.027368 1.052061 1.064147 1.078561 1.087475 1.104104 1.112407 1.124776 1.145574 1.168209 1.185575 1.196000 1.232739 1.243107 1.295099 1.346332 1.351996 1.377110 1.422128 1.532833 1.588968 1.710568 1.723318 13.129030 14.008347 14.176323 22.263428 22.426824 22.437362 22.513486 22.540529 22.551160 22.596971 22.602665 22.637977 22.652475 22.663460 22.681453 22.788718 31.546265 41.452722 41.539598 41.566799 29.115881 29.116771 29.117123 22.044890 15.957498 15.957572 15.955670 15.955836 15.956208 15.955864 15.955182 15.958604 15.955869 15.953501 15.957756 15.955888 15.956602 2.508585 2.402181 2.855831 2.060324 1.498277 1.459817 1.427810 1.370981 1.275728 1.549143 0.625425 0.993452 1.093746 1.570596 1.436779 1.484670 1.397923 1.530299 1.582499 1.182393 1.479917 1.088867 1.471203 1.293255 2.125836 1.361391 1.542544 1.118021 1.058912 1.297089 1.390686 1.417080 1.742481 1.472096 1.212263 1.950860 1.312565 1.111242 1.301756 1.469419 1.213627 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2.377072 2.472807 2.331831 2.357981 2.592444 2.746283 2.949888 2.791279 2.914691 2.653939 2.680088 2.659500 2.788803 2.554789 2.766061 2.877924 2.789265 2.692722 2.550244 2.657059 2.571609 2.596771 2.632795 2.783775 2.543184 2.651126 2.959626 2.446365 2.147683 2.401377 2.660666 2.592905 2.813440 2.748499 4.207392 4.773996 5.130007 5.191750 2.877914 2.988584 3.016639 57.393923 57.398247 57.397437 57.397571 57.381774 57.377765 57.395599 57.391189 57.370816 57.376335 57.381761 57.370265 57.379749 80.072537 105.852339 105.840541 105.842866 7.885826399926D+02 PT6585.900S 2017-11-20T14:36:18.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 I I I O O O 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 0.142929 0.151749 0.159211 -0.181205 -0.404882 -0.175598 -0.339603 -0.390740 -0.442903 -0.522972 0.161368 0.806266 0.891761 -0.769190 -0.368793 -0.572089 -0.609057 -0.088178 -0.678142 0.115725 0.243703 0.246276 0.241396 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|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 1.03883 0.97015 1.05859 0.70968 1.05526 0.80263 0.32723 0.83201 0.03694 0.01423 0.02880 1.03699 0.96286 0.85835 0.91875 1.04856 0.51576 0.61197 0.82791 0.02126 0.02849 0.02688 1.03910 0.96811 0.78526 0.98044 1.06172 0.40854 0.69931 0.84474 0.01208 0.02725 0.02866 1.13252 0.85917 0.97484 0.85789 1.25784 1.05868 1.06241 0.40811 0.37160 0.23494 1.13237 0.85935 0.95428 0.89207 1.17667 1.26654 1.00014 0.39490 0.50484 0.21975 1.13254 0.85913 0.97840 0.85000 1.06577 1.01892 1.28973 0.21059 0.36358 0.44141 1.15917 0.83100 0.81230 0.75210 0.97376 1.15699 0.95898 0.14934 0.41693 0.10719 1.17435 0.81421 0.73456 0.63996 0.85943 0.94378 0.81768 0.08171 0.22489 0.09514 1.17427 0.81427 0.72470 0.63284 0.86321 0.93727 0.86461 0.10018 0.23348 0.08965 1.17424 0.81420 0.72467 0.65518 0.89235 0.92425 0.86975 0.17215 0.21277 0.07029 1.17462 0.81405 0.79346 0.25363 0.86361 0.74976 0.84679 0.10775 0.14868 0.06691 1.17432 0.81400 0.75853 0.29925 0.84546 0.89676 0.84252 -0.11020 -0.44386 0.13097 1.17439 0.81388 0.75565 0.38909 0.89836 0.88681 0.79440 -0.23284 -0.40553 0.12385 1.17458 0.81367 0.73877 0.82421 0.92274 0.76766 0.81417 0.27145 0.10787 0.30098 1.17426 0.81396 0.72232 0.63968 0.85534 0.92066 0.87617 0.08413 0.18920 0.07938 1.17455 0.81379 0.74289 0.75636 0.84918 0.86306 0.80865 0.15149 0.08221 0.28616 1.17454 0.81376 0.73909 0.77942 0.80374 0.89572 0.81673 0.13599 0.13168 0.28631 1.17437 0.81400 0.75883 0.50108 0.88660 0.95525 0.78196 -0.14948 0.19398 0.18894 1.17423 0.81433 0.72391 0.70484 0.93293 0.94334 0.83536 0.19530 0.21840 0.12103 1.17471 0.81388 0.80751 0.26029 0.89135 0.70804 0.81249 0.09605 0.18920 0.09479 0.51453 0.23539 0.51400 0.24185 0.51381 0.24493 0.51333 0.25438 0.50929 0.23279 0.50749 0.24443 0.50175 0.25165 0.51126 0.21094 0.50933 0.25233 0.50808 0.25909 0.50682 0.24188 0.47236 0.14503 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 I I I O O O 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 0.125650 0.142202 0.144790 -0.218000 -0.400923 -0.210086 -0.317776 -0.385710 -0.434495 -0.509847 0.180730 0.792252 0.801942 -0.736109 -0.355083 -0.528346 -0.576982 -0.105527 -0.663662 0.151675 0.250088 0.244150 0.241267 0.232297 0.257926 0.248084 0.246599 0.277798 0.238343 0.232835 0.251307 0.382615 0.00000 7.72000281e-01 3.35752183e-01 1.68326729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9622 0.8534 4.2784 4.7837 -156.0813 -151.6051 -163.3836 6.9604 7.3267 -0.3568 0.9421 5.4182 -6.3603 6.9604 7.3267 -0.3568 184.4418 121.3844 6.9479 25.0980 20.3866 53.2545 -27.6887 48.1048 -7.4621 -4.6567 -7795.6108 -3299.6022 -997.5043 125.6229 -228.0923 -84.6085 178.9634 -154.0396 237.8269 -1744.1407 -1359.1606 -755.0512 87.8348 -36.1586 -61.8494 0 -816.2944015 9.107E-9 3.245E-5 0.7003929,4.0283301,-4.7287231,5.1748749,5.4472393,-0.265287 C01 [X(C13H12I3N1O3)] 0.7720003 0.3357522 1.6832673 @ 0.000005735 0.000003033 0.000006155 -0.000007661 0.000008805 0.000009333 0.000009742 -0.000017995 0.000006869 0.000035664 -0.000063309 -0.000012810 0.000033336 -0.000001404 -0.000006097 -0.000091945 0.000024909 -0.000055327 -0.000034677 -0.000122755 0.000040225 0.000092942 -0.000044606 0.000012758 -0.000065540 -0.000003139 0.000008868 0.000000303 0.000038150 0.000050439 -0.000033249 0.000146005 -0.000036688 -0.000017495 0.000027360 -0.000025610 -0.000005990 0.000036828 -0.000004346 0.000033455 -0.000004679 -0.000014524 -0.000006418 -0.000007696 0.000015362 0.000016665 0.000021601 0.000032183 -0.000031153 -0.000008068 0.000010829 -0.000001174 -0.000011038 -0.000010042 0.000000839 -0.000012711 -0.000015236 0.000042697 0.000016987 0.000032896 -0.000014294 0.000017830 0.000017386 -0.000000735 0.000035685 0.000007860 -0.000000349 -0.000011841 -0.000004562 0.000003218 0.000023393 0.000008881 0.000021032 -0.000036703 -0.000002020 0.000003829 -0.000038162 -0.000018509 -0.000006633 -0.000014654 -0.000006346 0.000002939 0.000002901 0.000013321 0.000010641 -0.000004545 0.000001604 0.000001235 -0.000007777 -0.000012597 -0.000004310 -0.000001723 -0.000011501 0.000007351 0.000009316 -0.000038754 598.8574100000002 AuxInfo=1/0/N:19,9,10,8,18,15,17,16,11,13,14,12,20,3,2,1,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:32IIIO1OO1NCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s7s10;s7;;s1s12s13;s13;s2s12;s3s13;s16s17;s15;s5s6s15;s8;s8;s9;s9;s10;s10;s15;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210851 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12I3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 598.8574100000002 0 1 AuxInfo=1/0/N:19,9,10,8,18,15,17,16,11,13,14,12,20,3,2,1,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:32IIIO1OO1NCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s7s10;s7;;s1s12s13;s13;s2s12;s3s13;s16s17;s15;s5s6s15;s8;s8;s9;s9;s10;s10;s15;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1282.inp" -scrdir="/scratch/" chk=000210851-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 000210851 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 32 127 127 127 16 16 16 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 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 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| 0.000368 0.000101 0.096820 0.030544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.661449e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1428.4920440195 227 513 227 71 71 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 32 32 32 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 0 598.8574100000002 AuxInfo=1/0/N:19,9,10,8,18,15,17,16,11,13,14,12,20,3,2,1,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:32IIIO1OO1NCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s7s10;s7;;s1s12s13;s13;s2s12;s3s13;s16s17;s15;s5s6s15;s8;s8;s9;s9;s10;s10;s15;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.137096 0.000000 6.295393 6.031576 0.000000 3.896439 4.292233 7.111754 0.000000 4.637284 6.972489 3.626208 7.291647 0.000000 5.535280 8.510473 3.789469 8.176269 2.321915 0.000000 3.205679 3.289919 6.411817 2.367935 5.916781 7.384936 0.000000 3.823511 3.791959 7.335725 3.626688 6.337065 8.096715 1.486340 0.000000 4.814020 4.319269 8.668335 3.656686 7.859048 9.526913 2.376351 1.554545 0.000000 4.442367 4.698859 8.684445 2.511416 8.112341 9.468474 2.363195 2.448933 1.548349 0.000000 3.625637 3.898140 7.274916 1.255952 7.031640 8.235756 1.409108 2.423879 2.441390 1.534877 0.000000 3.064810 3.114678 4.987846 2.923708 4.769091 6.174181 1.425178 2.557856 3.743296 3.743765 2.495596 0.000000 3.143971 5.014542 3.163267 4.670796 2.818174 3.722034 3.817000 4.781268 6.114947 6.001990 4.670047 2.513808 0.000000 2.165572 4.438655 4.462783 3.556147 3.741698 4.920260 2.493108 3.486436 4.758181 4.614962 3.360042 1.425149 1.427039 0.000000 3.374171 6.540798 3.463228 5.698964 2.423070 2.481208 5.066510 5.963921 7.289382 7.078376 5.797442 3.906915 1.527490 2.575794 0.000000 4.405875 2.144397 4.378858 3.684911 5.006396 6.426830 2.468806 3.405222 4.494208 4.646432 3.416548 1.418477 2.870724 2.430899 4.397244 0.000000 4.451972 4.406399 2.159017 5.128659 3.267014 4.212585 4.258579 5.225859 6.537770 6.541842 5.162296 2.833497 1.425045 2.413446 2.595502 2.431966 0.000000 4.968229 3.072138 3.032067 4.739834 4.375378 5.593408 3.761077 4.685285 5.874149 5.994826 4.677082 2.460528 2.487036 2.804418 3.897872 1.406509 1.409255 0.000000 4.173976 7.237969 3.730089 5.922048 3.782305 2.911592 5.887802 7.001799 8.176639 7.708676 6.329983 4.764591 2.561693 3.534829 1.548663 5.167520 3.314314 4.581540 0.000000 4.520625 7.359972 3.327417 7.111836 1.402191 1.248362 6.173791 6.860157 8.302516 8.297553 7.084958 4.968171 2.581500 3.738464 1.531162 5.266391 3.197181 4.543475 2.555655 0.000000 4.562315 3.334539 7.119738 4.393832 6.230874 8.167924 2.140458 1.103997 2.225925 3.373487 3.263910 2.783366 4.921699 3.821420 6.200055 3.216532 5.119719 4.421020 7.337655 6.920806 0.000000 3.322167 4.774973 7.522747 4.187583 5.981970 7.757307 2.138969 1.108149 2.221880 2.987957 3.041911 2.981209 4.770700 3.483668 5.739524 4.040449 5.448634 5.167907 6.876325 6.549089 1.796133 0.000000 5.719884 3.838398 8.870482 4.039974 8.396296 10.120601 2.879607 2.184856 1.104159 2.186032 2.938284 4.119072 6.600159 5.330425 7.897918 4.541251 6.802068 5.932981 8.764351 8.882576 2.397705 3.076772 0.000000 5.252881 5.319804 9.534754 4.579567 8.388711 10.118752 3.308516 2.213525 1.102037 2.226634 3.380795 4.645409 6.887047 5.515503 7.960762 5.470893 7.408163 6.819721 8.918107 8.905324 2.802060 2.440034 1.788739 0.000000 5.420492 4.958543 9.364232 2.778463 9.081976 10.375503 3.227427 3.392322 2.237834 1.101092 2.174679 4.536722 6.832301 5.494966 7.945956 5.252000 7.262028 6.603361 8.454779 9.216393 4.176928 4.041491 2.435393 2.826402 0.000000 4.156651 5.702007 9.148090 2.933909 8.252266 9.505837 2.955929 2.968376 2.216779 1.107286 2.150722 4.266640 6.259897 4.848525 7.144193 5.371768 7.005758 6.652727 7.747918 8.379024 4.017577 3.120926 3.084135 2.464845 1.782851 0.000000 2.632907 6.949086 4.548609 5.625824 2.747249 2.938053 4.958205 5.731365 7.012422 6.773023 5.634212 4.033310 2.132336 2.610260 1.110074 4.832796 3.455572 4.616012 2.145668 2.075809 6.102043 5.331649 7.747761 7.568874 7.699636 6.679684 0.000000 6.059196 3.118569 3.040064 5.526893 5.038102 6.184562 4.637495 5.482264 6.589684 6.776631 5.501487 3.447096 3.469506 3.895540 4.769459 2.170602 2.175050 1.091135 5.338887 5.240160 5.075940 6.055349 6.492210 7.555082 7.287898 7.524546 5.583484 0.000000 3.775316 7.084925 4.487154 5.168529 4.594422 3.955625 5.496426 6.708501 7.730314 7.081466 5.711784 4.542689 2.819155 3.393695 2.182674 5.099613 3.690911 4.757451 1.103513 3.492585 7.182359 6.624599 8.345765 8.482635 7.762915 7.067515 2.440923 5.582818 0.000000 5.033455 7.111272 3.033999 6.230137 4.116983 3.174882 6.264576 7.447654 8.620902 8.172895 6.714897 5.030162 2.841327 3.991758 2.210070 5.136900 3.098363 4.323025 1.102050 2.934896 7.680392 7.457112 9.093461 9.444128 8.848159 8.337843 3.085657 4.895238 1.791389 0.000000 4.748306 8.317344 4.404923 6.862796 4.072438 2.617639 6.835809 7.880242 9.065696 8.586344 7.264860 5.762534 3.506216 4.456485 2.183094 6.226100 4.293372 5.616612 1.102719 2.707949 8.241579 7.646455 9.714266 9.743117 9.358880 8.527972 2.496689 6.347564 1.796624 1.782708 0.000000 5.540859 7.760496 4.050329 8.281915 0.995643 2.396794 6.844080 7.169380 8.707898 9.037529 7.994786 5.712060 3.789960 4.729362 3.288891 5.871257 4.091217 5.162786 4.510723 1.967508 6.990927 6.774242 9.229891 9.190433 10.019957 9.169723 3.584391 5.705958 5.409170 4.779458 4.634143 0.000000 C13H12I3NO3 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 0 598.8574100000002 AuxInfo=1/0/N:19,9,10,8,18,15,17,16,11,13,14,12,20,3,2,1,7,4,5,6/CRV:5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,20.1/rA:32IIIO1OO1NCCCC3C3C3C3CC3C3C3CC3HHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s4s7s10;s7;;s1s12s13;s13;s2s12;s3s13;s16s17;s15;s5s6s15;s8;s8;s9;s9;s10;s10;s15;s18;s19;s19;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1594153 0.1071536 0.0690887 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= 10011 NPrTT= 49552 LenC2= 9082 LenP2D= 29461. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 227 RedAO= T EigKep= 4.21D-04 NBF= 227 NBsUse= 227 1.00D-06 EigRej= -1.00D+00 NBFU= 227 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -815.935501359024 -815.356427159020 0.579074200004 -815.908278729945 -0.551851570925 -816.269822451933 -0.361543721988 -816.278141650301 -0.008319198368 -816.291660626915 -0.013518976614 -816.294019874138 -0.002359247223 -816.294243247005 -0.000223372867 -816.294301708273 -0.000058461268 -816.294318632972 -0.000016924699 -816.294335405812 -0.000016772840 -816.294340606552 -0.000005200740 -816.294341084783 -0.000000478231 -816.294341130932 -0.000000046148 -816.294341133234 -0.000000002303 -816.294341133427 -0.000000000192 -816.294341133478 -0.000000000051 -816.294341133459 0.000000000020 -816.294341133 18 7.885828293942e+02 -4.746589392331e+03 1.713220177784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=340950736. IVT= 176293 IEndB= 176293 NGot= 939524096 MDV= 604499423 LenX= 604499423 LenY= 604447453 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= 25878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523545 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=340784238. 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= 25878 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.12D-14 1.01D-09 XBig12= 5.28D+02 9.61D+00. AX will form 99 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 1.39D+02 3.23D+00. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 4.98D-01 8.05D-02. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 6.62D-04 2.70D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 1.88D-07 3.33D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 1.56D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 4.16D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 7.60D-15 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.557 -2.944 255.756 6.922 3.107 135.379 520.544 -6.840 471.121 23.170 8.412 240.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3020.700S 2017-11-20T14:49:27.000+01:00 -18.81833 -18.77515 -18.73925 -14.04600 -10.04856 -10.00500 -9.98690 -9.98586 -9.98401 -9.98210 -9.96563 -9.95132 -9.94790 -9.94685 -9.91915 -9.91499 -9.89705 -1.02532 -0.95565 -0.94536 -0.88617 -0.82762 -0.76832 -0.74992 -0.71521 -0.70700 -0.66171 -0.66006 -0.64939 -0.64926 -0.62182 -0.57758 -0.56642 -0.56046 -0.54886 -0.51537 -0.48502 -0.46575 -0.45416 -0.44763 -0.43478 -0.42250 -0.41704 -0.40043 -0.39766 -0.38671 -0.38304 -0.37991 -0.37208 -0.35788 -0.35453 -0.35170 -0.34186 -0.34109 -0.33585 -0.33138 -0.32549 -0.32371 -0.30245 -0.29329 -0.28990 -0.28314 -0.25491 -0.25234 -0.24907 -0.24859 -0.24335 -0.23203 -0.22763 -0.22015 -0.20639 -0.11334 -0.08068 -0.07716 -0.07232 -0.07069 -0.05581 -0.02829 0.01271 0.01688 0.02081 0.03320 0.03680 0.03749 0.04330 0.04520 0.05101 0.05275 0.06559 0.07651 0.09444 0.10412 0.11432 0.12324 0.12815 0.13008 0.13811 0.14270 0.15059 0.15379 0.15843 0.16783 0.17006 0.17671 0.18294 0.19270 0.19959 0.20628 0.21180 0.21589 0.22064 0.22262 0.23825 0.24060 0.25456 0.26565 0.27336 0.27856 0.28916 0.29171 0.29951 0.30271 0.31269 0.31603 0.32894 0.33341 0.33993 0.34415 0.34665 0.35279 0.36345 0.37208 0.38239 0.38569 0.39880 0.40332 0.40807 0.41660 0.42373 0.42503 0.43058 0.44390 0.44900 0.45675 0.46725 0.47323 0.48781 0.49391 0.50586 0.51887 0.52579 0.54913 0.55079 0.55586 0.59765 0.60234 0.61358 0.63317 0.64896 0.67405 0.68413 0.69904 0.74924 0.76829 0.77504 0.78450 0.79461 0.80773 0.81763 0.82704 0.83728 0.84342 0.85025 0.85865 0.89764 0.91093 0.92467 0.93061 0.94876 0.95807 0.97622 0.99049 1.00255 1.01673 1.02736 1.05207 1.06416 1.07858 1.08749 1.10410 1.11242 1.12482 1.14559 1.16821 1.18559 1.19599 1.23276 1.24317 1.29511 1.34637 1.35204 1.37711 1.42215 1.53280 1.58901 1.71056 1.72333 13.12898 14.00831 14.17631 22.26343 22.42684 22.43737 22.51349 22.54053 22.55116 22.59698 22.60267 22.63798 22.65248 22.66347 22.68145 22.78872 31.54627 41.45273 41.53960 41.56680 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 I I I O O O 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 0.125753 0.142027 0.144694 -0.218062 -0.400985 -0.210142 -0.317741 -0.385808 -0.434330 -0.509901 0.180968 0.792038 0.802186 -0.736245 -0.355247 -0.527909 -0.577146 -0.105561 -0.663573 0.151902 0.250154 0.244092 0.241230 0.232260 0.257918 0.248032 0.246569 0.277805 0.238331 0.232797 0.251299 0.382596 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 I I I O O O N C C C C C C C C C C C C C 0.125753 0.142027 0.144694 -0.218062 -0.018390 -0.210142 -0.317741 0.108437 0.039160 -0.003952 0.180968 0.792038 0.802186 -0.736245 -0.108678 -0.527909 -0.577146 0.172244 0.058854 0.151902 0.00000 -8.77081301e-01 1.36750419e-02 -1.66515219e+00 3.10557290e+02 -2.94431537e+00 2.55755739e+02 6.92230038e+00 3.10687493e+00 1.35378983e+02 -7.8725 -6.3645 0.0000 0.0003 0.0003 1.6569 23.1282 23.9554 36.2046 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9563 23.7694 36.0718 53.6890 54.6813 77.8739 83.5455 88.6516 101.1466 111.5773 138.0080 141.9675 155.5747 159.9509 173.2547 181.9921 185.5515 202.2687 265.4307 305.4984 308.8276 335.0962 369.6710 435.1191 457.1152 487.8023 509.8047 522.3753 531.5565 573.9436 605.8153 624.1358 630.5074 652.4169 678.5162 697.9213 722.3619 759.7914 783.1681 829.8297 859.6846 878.4992 892.4607 928.8269 963.3232 1005.6075 1011.9976 1029.2082 1033.2561 1072.5885 1088.3423 1118.3686 1125.2108 1158.2767 1193.0855 1211.0404 1216.7051 1219.5321 1246.7993 1264.2246 1278.9648 1280.9044 1299.1715 1319.5122 1323.1657 1352.7548 1369.0561 1396.0936 1414.2706 1448.3897 1466.4558 1474.8850 1479.3642 1493.4270 1514.1648 1541.1935 1654.1035 1657.6526 2963.5352 2974.2982 3004.4961 3005.2268 3022.1385 3052.7937 3090.2781 3102.1740 3105.0669 3111.9290 3186.1174 3514.5033 7.1236 7.8913 8.0964 4.2588 6.1251 13.6640 12.3262 21.9595 29.9236 7.5376 3.3359 4.3387 5.5331 63.3968 1.6029 2.2309 2.0116 3.5702 5.0108 5.9718 5.6321 6.4183 8.4335 6.3830 5.1456 3.7281 4.5638 3.1656 4.6630 3.4158 3.3827 4.1096 1.8460 4.8229 6.6382 6.4004 4.0410 5.9536 4.2496 2.2115 2.6563 1.4101 1.4347 2.5758 3.4998 1.9914 6.4432 2.1374 2.5140 1.7220 2.1246 2.3307 3.6675 1.2597 1.6279 2.2660 1.4019 2.6869 2.2909 1.4515 1.9184 1.6139 2.3287 1.4751 2.8926 2.1364 2.0843 1.2119 4.1147 1.0899 1.0443 1.0905 1.0620 1.0937 9.3129 9.1902 11.9926 9.1190 1.0787 1.0646 1.0352 1.0664 1.0640 1.0982 1.0992 1.1014 1.1009 1.1002 1.0931 1.0641 0.0022 0.0026 0.0062 0.0072 0.0108 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