Gaussian 09 GINC-KIMIK2032 CBGUSER 000251374 EM64L-G09RevD.01 9-Feb-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 475.98953999999986 0 1 AuxInfo=1/0/N:16,13,11,14,15,7,8,9,17,19,20,10,18,12,6,1,2,4,5,3/E:(4,5)(6,7)(10,11)(16,17)(18,19)/CRV:2.3,3.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.1,19.1/rA:35IINN1N1C3CCC3C3C3C3C3CCCC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s5s18;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12268.inp" -scrdir="/scratch/" chk=000251374.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 000251374 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 35 127 127 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 14 15 6 7 8 19 20 9 11 14 21 22 15 23 24 10 25 12 16 13 26 13 17 27 28 29 30 31 32 33 34 18 35 19 20 2.1504 2.1504 1.4111 1.4879 1.4879 1.1558 1.156 1.4115 1.4206 1.5234 1.1164 1.1187 1.5234 1.119 1.1162 1.3999 1.0892 1.4124 1.4925 1.3848 1.088 1.4103 1.4621 1.0928 1.1037 1.1026 1.1027 1.1036 1.0999 1.1042 1.0976 1.3534 1.1006 1.4346 1.4324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 3 3 9 3 3 3 14 14 21 3 3 3 15 15 23 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 28 2 2 2 8 8 30 10 10 10 32 32 33 12 12 18 17 17 19 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 8 9 11 11 14 21 22 21 22 22 15 23 24 23 24 24 10 25 25 12 16 16 13 26 26 13 17 17 12 27 27 7 28 29 28 29 29 8 30 31 30 31 31 32 33 34 33 34 34 18 35 35 19 20 20 119.8315 119.8421 115.2655 120.7726 120.4408 118.6835 112.5427 108.2163 108.3064 110.8289 110.9103 105.757 112.5313 108.2591 108.2242 110.9261 110.8458 105.7757 121.2036 120.3363 118.4389 119.7273 118.2276 122.033 119.8512 120.7631 119.3708 118.873 123.8153 117.3057 121.6305 119.1474 119.218 110.6074 106.9406 106.8598 112.2113 112.3126 107.607 110.622 106.8479 106.9552 112.2835 112.2178 107.613 112.0554 110.6893 113.6518 106.4462 106.6103 106.9746 125.6994 114.7997 119.4758 120.985 123.9707 115.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 4 5 4 5 19 20 19 20 18 18 18 18 35 1 35 1 -1 -1 -2 -2 179.651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9434 180.081 180.1456 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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 3 3 11 11 3 3 9 9 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 25 25 9 9 16 16 9 9 9 12 12 12 6 6 26 26 10 10 17 17 10 10 13 13 12 12 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 9 11 9 11 14 21 22 14 21 22 15 23 24 15 23 24 10 25 10 25 13 26 13 26 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 12 16 12 16 13 17 13 17 32 33 34 32 33 34 12 27 12 27 11 27 11 27 18 35 18 35 19 20 19 20 168.0269 -15.7124 14.3649 -169.3744 -72.3467 164.8395 50.6343 82.4683 -40.3456 -154.5508 72.8381 -50.1216 -164.3285 -81.9739 155.0663 40.8594 174.5553 -3.7441 -1.7701 179.9306 -175.0398 3.5486 1.2981 179.8865 178.3422 -62.3313 59.0509 -60.3223 59.0043 -179.6135 56.8318 176.1584 -62.4594 -178.0543 -58.7873 62.5863 -56.6018 62.6652 -175.9612 60.5959 179.8628 -58.7635 0.6508 179.4107 178.9816 -2.2585 0.9361 -179.98 -177.7751 1.3089 -39.3188 79.3362 -160.2601 139.4109 -101.9341 18.4696 0.2821 179.5401 -178.326 0.9319 -1.4115 179.331 179.445 0.1876 58.6523 -123.1926 -122.2505 55.9046 179.936 0.9006 1.8598 -177.1756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 210 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 35 35 35 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= 11026 NPrTT= 55050 LenC2= 9904 LenP2D= 32015. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.08D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00457 0.00473 0.00584 0.00678 0.00959 0.01133 0.01518 0.01612 0.01658 0.01726 0.01876 0.01956 0.01988 0.02022 0.02089 0.02135 0.02192 0.02383 0.02780 0.04164 0.04284 0.04910 0.05254 0.05409 0.05444 0.05686 0.05688 0.05887 0.06743 0.07143 0.07300 0.07920 0.08403 0.09175 0.09264 0.12408 0.12570 0.12791 0.12968 0.15699 0.15758 0.15909 0.15992 0.15999 0.16000 0.16003 0.16009 0.16046 0.16058 0.16124 0.21208 0.21967 0.22215 0.22308 0.22365 0.22748 0.23755 0.24210 0.24387 0.24993 0.25075 0.25333 0.25624 0.29542 0.30041 0.30631 0.31694 0.31941 0.32063 0.32317 0.32987 0.33187 0.33284 0.33315 0.33399 0.33410 0.33600 0.33675 0.33697 0.33859 0.34473 0.34760 0.34968 0.35092 0.37100 0.37975 0.40367 0.40681 0.40909 0.42030 0.43443 0.44775 0.46890 0.48116 0.53216 0.55848 1.21019 1.30542 RFO step: Lambda=-3.25311558D-06. 1 2 3 0.00228715 0.00000543 0.00000000 0.00000484 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 4.18715 4.18833 2.65502 2.79334 2.79295 2.26257 2.26296 2.69905 2.70702 2.91642 2.08547 2.08782 2.91632 2.08723 2.08589 2.66424 2.06795 2.72306 2.86842 2.63692 2.06549 2.70761 2.75219 2.07239 2.07897 2.07835 2.07869 2.07928 2.08632 2.08772 2.08370 2.63286 2.07912 2.72367 2.71375 2.11058 2.11323 2.05936 2.11975 2.11767 2.04561 1.95221 1.89523 1.92156 1.90892 1.92356 1.85979 1.95267 1.92012 1.89677 1.92356 1.90791 1.86026 2.15136 2.09438 2.03727 2.07470 2.05160 2.15340 2.09345 2.11909 2.07064 2.04942 2.22127 2.01163 2.14551 2.06791 2.06905 1.92503 1.83460 1.83803 1.96626 1.96751 1.92339 1.92420 1.83786 1.83321 1.96861 1.96701 1.92366 1.92271 1.95294 1.95646 1.87634 1.88478 1.86716 2.29622 1.99904 1.98567 2.08185 2.18157 2.01550 3.13244 3.14777 3.14721 3.18798 3.11063 -0.01103 -0.02350 3.13801 -1.42814 2.74680 0.71681 1.70622 -0.40202 -2.43201 1.45773 -0.68651 -2.71715 -1.67662 2.46232 0.43169 3.07818 -0.08472 -0.08255 3.03773 -3.09913 0.04207 0.06157 -3.08041 3.06848 -1.17079 1.01949 -1.11442 0.92949 3.11976 0.92467 2.96858 -1.12433 -3.07422 -1.02529 1.16687 -0.93194 1.11699 -2.97404 1.10713 -3.12712 -0.93496 0.00981 3.06482 -3.11112 -0.05611 0.08141 -3.10725 -2.96823 0.12630 -0.52972 1.55654 -2.62894 2.52105 -1.67587 0.42183 0.03087 3.13112 -3.11034 -0.01010 -0.10358 3.07939 3.07943 -0.02079 0.61824 -2.60118 -2.56954 0.49422 -3.11763 0.12777 0.10132 -2.93647 0.00000 0.00002 0.00045 -0.00002 -0.00003 -0.00045 -0.00043 0.00026 0.00025 0.00022 -0.00002 -0.00020 0.00023 -0.00015 -0.00002 0.00029 -0.00009 0.00019 0.00011 0.00018 -0.00007 0.00019 0.00015 0.00001 -0.00007 0.00001 0.00001 -0.00007 -0.00001 0.00003 0.00001 0.00022 -0.00003 0.00009 0.00006 0.00019 0.00009 -0.00028 0.00007 0.00011 -0.00018 -0.00005 -0.00004 0.00001 0.00010 0.00002 -0.00004 0.00001 -0.00003 -0.00005 0.00003 0.00006 -0.00002 0.00011 -0.00006 -0.00005 0.00001 -0.00015 0.00013 0.00006 -0.00002 -0.00004 -0.00012 0.00008 0.00004 0.00012 -0.00004 -0.00008 0.00012 -0.00008 -0.00007 0.00003 -0.00002 0.00002 0.00016 -0.00009 -0.00011 -0.00001 0.00004 0.00000 -0.00002 0.00004 0.00009 -0.00002 -0.00005 -0.00005 0.00015 -0.00012 -0.00003 -0.00007 0.00000 0.00007 0.00049 0.00001 0.00005 0.00001 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00003 0.00004 0.00006 -0.00001 0.00006 0.00000 -0.00002 0.00005 -0.00002 -0.00005 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00004 0.00006 0.00010 0.00002 0.00006 -0.00008 -0.00005 0.00023 0.00010 0.00019 -0.00002 0.00000 0.00019 0.00034 0.00017 -0.00005 -0.00021 0.00017 -0.00015 -0.00009 0.00025 -0.00002 0.00015 0.00026 0.00004 -0.00001 0.00035 -0.00004 0.00007 -0.00006 0.00004 0.00003 -0.00007 0.00013 0.00014 -0.00007 0.00028 -0.00001 0.00004 0.00013 -0.00001 -0.00012 0.00013 0.00015 0.00002 -0.00017 0.00005 -0.00009 -0.00034 0.00038 0.00003 -0.00002 -0.00019 -0.00002 -0.00025 0.00008 0.00036 0.00003 0.00007 -0.00002 -0.00004 0.00011 -0.00039 0.00022 0.00004 -0.00011 0.00008 -0.00024 0.00014 0.00018 0.00016 0.00004 -0.00019 0.00012 -0.00024 -0.00017 0.00023 -0.00013 0.00016 0.00037 -0.00025 -0.00032 -0.00021 0.00020 0.00019 -0.00033 0.00026 0.00035 0.00005 -0.00022 -0.00013 -0.00010 -0.00002 0.00017 0.00005 -0.00049 0.00038 0.00552 -0.00079 0.00182 -0.00016 0.00366 0.00331 0.00075 0.00040 -0.00240 -0.00285 -0.00258 0.00042 -0.00002 0.00025 -0.00123 -0.00119 -0.00108 -0.00407 -0.00403 -0.00391 -0.00037 -0.00019 -0.00003 0.00015 0.00109 0.00107 0.00075 0.00073 -0.00034 -0.00042 -0.00013 -0.00017 -0.00025 0.00005 0.00005 -0.00004 0.00026 0.00162 0.00141 0.00165 0.00152 0.00131 0.00156 0.00181 0.00160 0.00185 -0.00068 -0.00138 -0.00085 -0.00155 0.00066 0.00279 0.00143 0.00356 -0.00616 -0.00615 -0.00589 -0.00690 -0.00689 -0.00663 -0.00077 -0.00040 -0.00075 -0.00038 0.00005 -0.00032 -0.00182 -0.00220 -0.00290 -0.00200 -0.00082 0.00008 0.00100 0.00158 0.00011 0.00069 -0.00003 0.00004 0.00026 -0.00005 -0.00016 -0.00026 -0.00026 0.00018 0.00005 0.00022 0.00003 -0.00014 0.00027 -0.00008 0.00006 0.00008 -0.00014 0.00013 -0.00011 0.00011 -0.00014 -0.00002 0.00003 -0.00004 -0.00007 -0.00002 -0.00003 -0.00006 -0.00015 -0.00009 0.00009 0.00000 -0.00004 0.00008 -0.00012 0.00046 0.00026 -0.00072 -0.00005 0.00030 -0.00025 -0.00025 -0.00007 0.00024 0.00020 0.00010 -0.00022 0.00018 -0.00017 -0.00007 0.00022 -0.00006 -0.00012 0.00022 -0.00020 -0.00002 -0.00003 0.00011 -0.00006 0.00007 0.00007 -0.00013 -0.00012 0.00021 -0.00012 0.00017 -0.00009 -0.00007 0.00016 -0.00004 -0.00014 -0.00010 0.00009 0.00002 0.00001 -0.00010 -0.00004 0.00026 -0.00007 -0.00009 0.00025 0.00003 -0.00005 -0.00017 0.00000 -0.00007 0.00085 -0.00053 -0.00027 -0.00023 0.00063 -0.00038 0.00232 -0.00018 -0.00284 0.00024 -0.00151 -0.00140 -0.00093 -0.00082 0.00390 0.00386 0.00403 0.00335 0.00330 0.00347 0.00353 0.00324 0.00352 0.00409 0.00380 0.00408 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-0.00036 0.00035 0.00005 0.00034 -0.00006 -0.00026 0.00028 -0.00028 -0.00031 0.00013 -0.00005 0.00018 0.00038 -0.00036 -0.00036 0.00005 0.00013 0.00010 -0.00008 0.00029 0.00030 -0.00012 -0.00023 -0.00020 0.00075 -0.00055 -0.00010 -0.00018 0.00015 0.00001 0.00784 -0.00097 -0.00102 0.00009 0.00215 0.00191 -0.00018 -0.00043 0.00150 0.00101 0.00145 0.00377 0.00328 0.00372 0.00229 0.00205 0.00245 0.00002 -0.00023 0.00017 -0.00019 0.00011 0.00005 0.00035 0.00062 0.00049 0.00038 0.00025 -0.00016 -0.00025 0.00007 -0.00011 -0.00019 0.00012 0.00002 -0.00007 0.00025 0.00101 0.00085 0.00113 0.00098 0.00082 0.00111 0.00121 0.00105 0.00134 -0.00021 -0.00073 -0.00050 -0.00102 -0.00007 0.00103 0.00051 0.00161 0.00073 0.00072 0.00087 0.00018 0.00017 0.00032 -0.00068 0.00004 -0.00055 0.00017 0.00051 -0.00022 -0.00047 -0.00120 -0.00295 -0.00116 -0.00188 -0.00009 0.00231 0.00259 0.00054 0.00082 4.18704 4.18832 2.65551 2.79340 2.79297 2.26229 2.26269 2.69942 2.70741 2.91681 2.08545 2.08747 2.91676 2.08700 2.08586 2.66457 2.06779 2.72334 2.86856 2.63706 2.06535 2.70794 2.75218 2.07242 2.07885 2.07837 2.07869 2.07914 2.08630 2.08777 2.08372 2.63314 2.07907 2.72379 2.71376 2.11104 2.11337 2.05877 2.11985 2.11799 2.04519 1.95201 1.89507 1.92146 1.90949 1.92369 1.85955 1.95266 1.91993 1.89646 1.92387 1.90821 1.86017 2.15165 2.09416 2.03720 2.07478 2.05132 2.15356 2.09355 2.11904 2.07059 2.04906 2.22162 2.01169 2.14585 2.06785 2.06879 1.92531 1.83432 1.83772 1.96639 1.96747 1.92357 1.92458 1.83750 1.83285 1.96867 1.96714 1.92377 1.92263 1.95323 1.95676 1.87622 1.88455 1.86695 2.29697 1.99849 1.98557 2.08168 2.18172 2.01550 3.14028 3.14680 3.14618 3.18806 3.11279 -0.00913 -0.02369 3.13759 -1.42664 2.74782 0.71826 1.70999 -0.39874 -2.42829 1.46002 -0.68446 -2.71470 -1.67660 2.46210 0.43186 3.07799 -0.08462 -0.08250 3.03808 -3.09851 0.04257 0.06196 -3.08015 3.06832 -1.17104 1.01955 -1.11453 0.92929 3.11988 0.92469 2.96851 -1.12408 -3.07321 -1.02444 1.16800 -0.93096 1.11781 -2.97293 1.10835 -3.12607 -0.93362 0.00960 3.06409 -3.11161 -0.05713 0.08135 -3.10621 -2.96772 0.12791 -0.52899 1.55726 -2.62807 2.52123 -1.67571 0.42215 0.03020 3.13116 -3.11089 -0.00993 -0.10307 3.07917 3.07896 -0.02198 0.61529 -2.60234 -2.57143 0.49413 -3.11532 0.13035 0.10186 -2.93564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000492 0.000108 0.009292 0.002287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.920080e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 14 15 6 7 8 19 20 9 11 14 21 22 15 23 24 10 25 12 16 13 26 13 17 27 28 29 30 31 32 33 34 18 35 19 20 2.2157 2.2164 1.405 1.4782 1.478 1.1973 1.1975 1.4283 1.4325 1.5433 1.1036 1.1048 1.5432 1.1045 1.1038 1.4099 1.0943 1.441 1.5179 1.3954 1.093 1.4328 1.4564 1.0967 1.1001 1.0998 1.1 1.1003 1.104 1.1048 1.1026 1.3932 1.1002 1.4413 1.4361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 6 6 7 3 3 9 3 3 3 14 14 21 3 3 3 15 15 23 6 6 10 9 9 12 6 6 13 10 10 13 11 11 12 1 1 1 7 7 28 2 2 2 8 8 30 10 10 10 32 32 33 12 12 18 17 17 19 3 3 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 7 8 8 9 11 11 14 21 22 21 22 22 15 23 24 23 24 24 10 25 25 12 16 16 13 26 26 13 17 17 12 27 27 7 28 29 28 29 29 8 30 31 30 31 31 32 33 34 33 34 34 18 35 35 19 20 20 120.9273 121.079 117.9924 121.4527 121.3334 117.2046 111.8532 108.5887 110.0975 109.3728 110.2121 106.558 111.8796 110.0146 108.677 110.212 109.3152 106.5852 123.2638 119.999 116.7267 118.8714 117.5482 123.3806 119.9459 121.4149 118.6392 117.4231 127.2694 115.258 122.9287 118.4824 118.5478 110.296 105.1151 105.3113 112.6583 112.7303 110.2022 110.2486 105.3016 105.0354 112.7933 112.7014 110.2179 110.163 111.8952 112.0968 107.5064 107.9899 106.9801 131.5639 114.5367 113.7703 119.2813 124.9949 115.4794 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A58 A59 A60 4 5 4 19 20 19 18 18 18 35 1 35 -1 -1 -2 179.4753 -DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001 180.354 180.3216 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 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 3 3 11 11 3 3 9 9 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 6 6 25 25 9 9 16 16 9 9 9 12 12 12 6 6 26 26 10 10 17 17 10 10 13 13 12 12 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 16 16 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 9 11 9 11 14 21 22 14 21 22 15 23 24 15 23 24 10 25 10 25 13 26 13 26 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 12 16 12 16 13 17 13 17 32 33 34 32 33 34 12 27 12 27 11 27 11 27 18 35 18 35 19 20 19 178.2262 -0.6321 -1.3466 179.795 -81.8263 157.3801 41.0703 97.7594 -23.0342 -139.344 83.5216 -39.3341 -155.6811 -96.0635 141.0808 24.7338 176.3665 -4.8544 -4.7299 174.0492 -177.5672 2.4107 3.5279 -176.4943 175.8112 -67.0814 58.4122 -63.8518 53.2556 178.7492 52.9797 170.0871 -64.4193 -176.1399 -58.7446 66.8566 -53.3964 63.9989 -170.3999 63.4341 -179.1706 -53.5694 0.5624 175.6011 -178.2539 -3.2151 4.6646 -178.0321 -170.0668 7.2365 -30.3507 89.1832 -150.6272 144.4457 -96.0203 24.1693 1.769 179.3997 -178.2095 -0.5787 -5.9345 176.4362 176.4382 -1.1911 35.4227 -149.0364 -147.224 28.3169 -178.6271 7.3205 5.8053 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475.98953999999986 AuxInfo=1/0/N:16,13,11,14,15,7,8,9,17,19,20,10,18,12,6,1,2,4,5,3/E:(4,5)(6,7)(10,11)(16,17)(18,19)/CRV:2.3,3.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.1,19.1/rA:35IINN1N1C3CCC3C3C3C3C3CCCC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s5s18;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.002412 0.000000 4.426749 4.426724 0.000000 11.838300 11.742386 9.112594 0.000000 10.411252 9.148762 6.624177 4.372641 0.000000 5.136677 5.136957 1.411100 7.720447 5.522215 0.000000 3.041598 5.181615 1.487855 9.989951 7.781535 2.508730 0.000000 5.182160 3.041805 1.487896 9.949035 7.189083 2.508900 2.513421 0.000000 6.439782 4.949167 2.453918 7.082292 4.712489 1.411516 3.802082 2.891699 0.000000 7.397039 6.131084 3.737181 5.714111 3.761995 2.449402 4.955841 4.290953 1.399909 0.000000 4.953917 6.456105 2.457720 7.137093 5.537031 1.420558 2.892211 3.810067 2.436223 2.819285 0.000000 7.273547 7.271740 4.239988 4.912185 3.776641 2.831657 5.156879 5.155845 2.432186 1.412401 2.440280 0.000000 6.128661 7.380505 3.716623 5.791801 4.758125 2.427737 4.275994 4.934905 2.787705 2.430530 1.384781 1.410297 0.000000 2.150449 5.267130 2.504485 10.322268 8.655529 3.182414 1.523420 3.259064 4.382466 5.425089 3.358355 5.533307 4.614572 0.000000 5.259661 2.150370 2.504373 10.279241 7.963030 3.186850 3.253927 1.523445 3.355074 4.630242 4.403063 5.539619 5.414994 3.295891 0.000000 8.759971 6.413535 4.934163 5.478667 3.497204 3.796161 6.268385 5.148987 2.482657 1.492465 4.310907 2.541354 3.817324 6.716680 5.332717 0.000000 8.497828 8.572662 5.699338 3.483507 3.527876 4.291768 6.564193 6.598893 3.799367 2.535991 3.744657 1.462132 2.453292 6.867528 6.919178 3.018272 0.000000 9.673799 9.346833 6.585827 2.590308 2.588441 5.215888 7.550781 7.401267 4.560161 3.236075 4.789363 2.505825 3.556944 8.019644 7.843190 3.268620 1.353443 0.000000 10.851302 10.663135 7.980954 1.155762 3.449937 6.595710 8.892132 8.809837 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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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.03558 0.95641 0.95500 0.82097 1.06352 0.67242 0.46328 0.85245 0.03121 0.02373 0.03291 1.03560 0.95633 0.99348 0.78652 1.05917 0.73220 0.41200 0.84326 0.03364 0.02242 0.03191 1.15922 0.83101 0.81621 0.75623 0.94512 0.93022 1.18067 0.08048 0.06436 0.40838 1.16038 0.82963 0.95065 0.74150 1.05032 0.83293 0.85227 0.14611 0.20712 0.19237 1.16037 0.82962 0.94970 0.75031 0.81627 0.87508 1.04480 0.19847 0.19990 0.15310 1.17439 0.81400 0.76830 0.30748 0.83302 0.95848 0.78743 -0.06336 -0.21802 0.14098 1.17435 0.81418 0.73355 0.63823 0.89299 0.84517 0.88821 0.15988 0.13154 0.08282 1.17435 0.81418 0.73353 0.63879 0.91623 0.81725 0.89300 0.17572 0.10644 0.09571 1.17424 0.81393 0.74230 0.55889 0.91567 0.92133 0.82669 0.12162 0.19134 0.26600 1.17439 0.81377 0.75771 0.40955 0.91427 0.91366 0.75788 -0.08602 -0.15175 0.17202 1.17426 0.81404 0.74544 0.53636 0.91983 0.91647 0.82206 0.09072 0.11285 0.25677 1.17424 0.81391 0.74748 0.42106 0.88944 0.92165 0.83833 -0.07990 -0.13685 0.17179 1.17437 0.81394 0.75180 0.56253 0.91441 0.93607 0.77388 0.10234 0.13810 0.23552 1.17440 0.81418 0.72157 0.82897 0.89437 0.81625 0.90957 0.28363 0.21612 0.14899 1.17440 0.81418 0.72132 0.83001 0.91756 0.78863 0.91437 0.30266 0.19151 0.15558 1.17413 0.81424 0.72009 0.75120 0.93065 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475.98953999999986 AuxInfo=1/0/N:16,13,11,14,15,7,8,9,17,19,20,10,18,12,6,1,2,4,5,3/E:(4,5)(6,7)(10,11)(16,17)(18,19)/CRV:2.3,3.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.1,19.1/rA:35IINN1N1C3CCC3C3C3C3C3CCCC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s5s18;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.627876 0.000000 4.481044 4.481255 0.000000 11.923089 12.028619 9.260371 0.000000 11.064538 9.113770 7.198603 4.453355 0.000000 5.232231 5.247290 1.404977 7.861424 6.033192 0.000000 3.108630 5.378184 1.478174 10.085547 8.372528 2.508725 0.000000 5.390229 3.108292 1.477963 10.112990 7.537999 2.510418 2.533804 0.000000 6.600843 5.023011 2.471454 7.243857 5.007555 1.428274 3.827355 2.913727 0.000000 7.590605 6.221306 3.776070 5.878111 3.895728 2.497323 5.005919 4.320559 1.409855 0.000000 4.999779 6.626004 2.473700 7.207490 6.140596 1.432494 2.909977 3.831673 2.441872 2.859838 0.000000 7.442102 7.443790 4.293623 4.978599 4.029922 2.889844 5.217015 5.205123 2.454791 1.440983 2.484699 0.000000 6.207612 7.555364 3.738876 5.831765 5.279086 2.448428 4.304857 4.958261 2.783732 2.455840 1.395397 1.432808 0.000000 2.215743 5.759348 2.503017 10.494405 9.277785 3.273001 1.543301 3.435409 4.538217 5.622316 3.412142 5.724637 4.714606 0.000000 5.748874 2.216371 2.503188 10.565203 8.196637 3.290764 3.419741 1.543249 3.430502 4.748320 4.568007 5.736436 5.596289 3.696852 0.000000 8.976405 6.406652 4.971525 5.765017 3.322515 3.850334 6.321795 5.167653 2.504239 1.517901 4.370090 2.605248 3.875556 6.917980 5.368517 0.000000 8.629651 8.782145 5.740847 3.531563 3.621459 4.338392 6.597053 6.650296 3.840535 2.596006 3.754704 1.456397 2.440253 7.041924 7.144238 3.163632 0.000000 9.942239 9.487445 6.787836 2.638570 2.632982 5.407208 7.748228 7.542581 4.682254 3.322316 4.993206 2.598981 3.740353 8.313567 8.063930 3.340999 1.393249 0.000000 10.993530 10.871053 8.127441 1.197302 3.496129 6.732614 9.006670 8.943138 6.074880 4.708573 6.164214 3.859754 4.819706 9.479297 9.422986 4.636722 2.445977 1.441302 0.000000 10.483707 9.175149 6.882969 3.509201 1.197506 5.597370 7.982474 7.414150 4.669093 3.387369 5.489556 3.187548 4.451512 8.747445 8.014935 3.038877 2.509644 1.436055 2.433187 0.000000 3.266060 5.184460 2.107823 11.045495 9.042451 3.374472 1.103584 2.579461 4.561002 5.828847 3.940772 6.165152 5.324733 2.174764 3.540721 7.058374 7.562007 8.649317 9.944933 8.763400 0.000000 3.170893 6.365408 2.127908 9.699123 8.179334 2.701754 1.104827 3.368136 4.094986 5.080387 2.639263 5.032529 3.960103 2.186463 4.420197 6.501291 6.312742 7.460714 8.657684 7.748981 1.770166 0.000000 6.379738 3.174018 2.126444 9.728460 6.768072 2.693724 3.374897 1.104515 2.636163 3.946416 4.086897 4.997468 5.011586 4.430353 2.186182 4.598226 6.384577 7.105363 8.537713 6.786962 3.435572 4.004699 0.000000 5.221653 3.260280 2.108936 11.056689 8.379635 3.372151 2.587385 1.103807 3.941184 5.336217 4.557628 6.149400 5.781635 3.583095 2.174141 6.203111 7.593335 8.482755 9.885736 8.314808 2.153473 3.421922 1.770407 0.000000 7.066872 4.116107 2.721610 7.982677 5.322575 2.190986 4.193248 2.563529 1.094314 2.138443 3.441169 3.429529 3.876165 4.923023 2.879278 2.630746 4.724571 5.401815 6.807207 5.179980 4.733308 4.662668 2.065231 3.609266 0.000000 4.123112 7.118368 2.746218 7.902763 7.112547 2.208831 2.582058 4.219102 3.449494 3.952100 1.093011 3.457264 2.145653 2.911939 4.984433 5.461549 4.583857 5.859008 6.928748 6.438480 3.622286 2.065245 4.668517 4.749338 4.371570 0.000000 6.379554 8.591689 4.616916 5.573442 5.776243 3.434789 4.928098 5.929736 3.880245 3.448305 2.146938 2.181153 1.096661 5.199243 6.572633 4.768430 2.602601 3.896913 4.708223 4.836852 5.963468 4.416652 6.045151 6.687630 4.972233 2.442278 0.000000 2.718658 5.113022 2.857466 11.164576 9.789282 3.788969 2.213648 3.344244 4.859444 6.034425 4.211358 6.336394 5.484249 1.100143 3.201432 7.184158 7.689226 8.932213 10.130758 9.307547 2.508726 3.113899 4.424650 3.433262 5.028409 3.887186 6.062664 0.000000 2.721415 6.222911 2.792142 9.711007 8.882601 3.081408 2.214284 3.913016 4.285012 5.168211 2.915840 5.104086 4.052196 1.099813 4.047831 6.484156 6.332641 7.658838 8.744690 8.237070 3.110253 2.591929 4.803080 4.316167 4.826144 2.431074 4.450087 1.804322 0.000000 6.198635 2.721960 2.795959 9.806894 7.634390 3.109510 3.899029 2.215155 2.943146 4.096101 4.330728 5.128792 5.153014 4.030468 1.099996 4.592710 6.468522 7.370616 8.689099 7.382830 4.279271 4.804034 2.590046 3.110603 2.389553 4.903593 6.145557 3.623573 4.086006 0.000000 5.096841 2.718131 2.856694 11.228162 9.139177 3.808011 3.319935 2.214258 4.228176 5.530835 4.893658 6.359995 6.022535 3.204710 1.100306 6.263038 7.769437 8.796443 10.114443 8.874035 3.368823 4.406564 3.114411 2.510468 3.848748 5.101580 6.903792 2.448038 3.658535 1.804778 0.000000 9.008550 5.622570 4.936949 6.725313 4.258718 4.023144 6.351898 4.876740 2.627891 2.162915 4.792326 3.434241 4.538903 6.856231 4.806252 1.104035 4.139863 4.396833 5.635867 4.094243 7.018167 6.712971 4.325584 5.929107 2.353672 5.857855 5.499140 6.952252 6.482665 3.955515 5.720142 0.000000 9.601653 6.696368 5.417416 5.866901 2.572873 4.375960 6.788057 5.496501 3.040258 2.185234 4.949684 3.189127 4.470102 7.574038 5.877481 1.104774 3.605169 3.445446 4.738504 2.678440 7.427859 6.907012 4.744243 6.446663 3.037944 6.033383 5.341114 7.868518 7.241427 5.230460 6.854586 1.781356 0.000000 9.592943 7.334879 5.842337 4.970981 3.260904 4.626835 7.121146 6.152706 3.393080 2.186107 4.898228 2.770727 4.141578 7.583457 6.255569 1.102647 2.841517 2.826462 3.925007 2.751105 7.936352 7.247946 5.656203 7.210611 3.642698 5.962426 4.861449 7.875786 7.020261 5.390544 7.081674 1.785129 1.774224 0.000000 8.571819 9.497661 6.223249 3.381322 4.596321 4.845134 6.896327 7.275306 4.584945 3.470778 3.989397 2.159265 2.602178 7.165561 7.721894 4.140860 1.100223 2.094602 2.556486 3.434294 7.921213 6.540813 7.143645 8.197735 5.538230 4.627081 2.328083 7.868186 6.348484 7.040996 8.228673 5.036280 4.677143 3.723891 0.000000 0.1221659 0.0789906 0.0490715 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= 224 224 224 224 225 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11026 NPrTT= 55050 LenC2= 9822 LenP2D= 31625. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 223 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -766.356546628669 -766.440542228661 -0.083995599991 -766.488391824462 -0.047849595801 -766.014568811665 0.473823012797 -766.570887382517 -0.556318570852 -766.611283085913 -0.040395703396 -766.612832536101 -0.001549450189 -766.612993026885 -0.000160490784 -766.613004981952 -0.000011955067 -766.613009556938 -0.000004574986 -766.613010105122 -0.000000548184 -766.613010195383 -0.000000090261 -766.613010202360 -0.000000006976 -766.613010202642 -0.000000000282 -766.613010202810 -0.000000000168 -766.613010202842 -0.000000000031 -766.613010203 16 7.475397258958e+02 -4.449562928295e+03 1.595289542835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777334. IVT= 182876 IEndB= 182876 NGot= 939524096 MDV= 574071315 LenX= 574071315 LenY= 574017050 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.18849478e+00 2.97540078e-01 -5.75251651e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 53 53 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008962681 0.013059827 -0.002136853 0.007215991 -0.014088904 0.000570731 0.013021775 -0.001375681 -0.008756003 -0.083149583 0.011934392 -0.032108573 0.004157645 -0.037766400 0.080396267 0.010165822 0.001798935 0.009664833 -0.007751796 0.001741511 0.021198621 -0.008125342 0.003279749 0.021080189 0.000950867 0.000592418 0.000202862 0.000083191 -0.004923784 0.001884425 0.005833302 0.003073726 0.001874605 -0.003981297 0.002155607 -0.001003671 -0.002575177 0.007951596 -0.007241687 -0.005146192 -0.010644000 -0.010344708 -0.003804519 0.008752682 -0.012393796 -0.006517365 -0.015001482 0.001077555 0.019759252 0.009034818 -0.013758519 -0.022287314 -0.006921967 0.005548647 0.075561240 -0.010483642 0.028109026 -0.001444193 0.035295042 -0.073365409 -0.005249443 0.000160354 -0.005469464 0.006795558 -0.005552703 -0.003363966 0.007443983 0.004198197 -0.004275050 -0.005155342 -0.000640613 -0.005348463 -0.000260903 -0.003161145 -0.001135433 0.000348906 0.003064921 -0.000342918 -0.000804792 0.002009721 -0.000470902 0.001209221 0.006363239 0.001634342 -0.000064293 0.001629733 0.001472952 -0.000085719 -0.001213389 0.001813857 0.000498864 -0.006052821 0.002881835 0.003702488 -0.001188313 -0.000890010 -0.001286808 -0.000736838 0.001286288 -0.002254382 0.001251704 -0.001286070 -0.005766326 0.002403511 0.002994461 0.083149583 0.017977044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.634896393131 -766.635151538615 -0.000255145485 -766.635151521959 0.000000016656 -766.635152529656 -0.000001007697 -766.635154564639 -0.000002034983 -766.635155623360 -0.000001058721 -766.635155632078 -0.000000008718 -766.635155633441 -0.000000001363 -766.635155633628 -0.000000000186 -766.635155633677 -0.000000000049 -766.635155633665 0.000000000012 -766.635155634 11 7.467257015093e+02 -4.398401646337e+03 1.570097922005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777334. IVT= 182876 IEndB= 182876 NGot= 939524096 MDV= 574071315 LenX= 574071315 LenY= 574017050 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.072191 -14.029890 -14.026850 -9.989155 -9.989008 -9.980774 -9.980095 -9.974152 -9.973836 -9.966159 -9.964988 -9.962273 -9.952998 -9.945787 -9.940526 -9.934571 -9.930493 -9.906042 -0.915064 -0.855598 -0.844295 -0.814606 -0.775674 -0.759552 -0.741539 -0.726196 -0.707356 -0.666254 -0.656616 -0.641585 -0.615305 -0.592805 -0.591187 -0.572434 -0.552573 -0.536347 -0.513350 -0.490975 -0.472252 -0.453039 -0.444666 -0.439400 -0.436766 -0.419470 -0.403083 -0.396026 -0.394334 -0.391413 -0.379351 -0.375681 -0.371049 -0.359068 -0.355693 -0.345884 -0.341739 -0.338308 -0.324105 -0.323259 -0.315102 -0.312130 -0.310477 -0.301712 -0.299995 -0.258019 -0.250876 -0.249694 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0.805958 0.813810 0.826654 0.840338 0.897397 0.902342 0.914464 0.921772 0.935697 0.955578 0.964003 0.984218 0.988361 1.013083 1.020189 1.036060 1.041013 1.058190 1.069296 1.084683 1.089540 1.098411 1.109761 1.122320 1.158161 1.187285 1.192757 1.203385 1.251098 1.287688 1.304132 1.329124 1.345406 1.356549 1.417061 1.447576 1.530533 12.205756 12.440871 22.256192 22.437011 22.450565 22.469341 22.541281 22.546866 22.559433 22.591231 22.599337 22.609232 22.641711 22.646606 22.708235 22.724724 22.775800 31.464432 31.482681 31.513222 22.046870 22.047872 22.048190 15.956556 15.956246 15.958101 15.958107 15.958376 15.958406 15.947476 15.954132 15.947947 15.955520 15.954208 15.954043 15.953660 15.952794 15.954875 1.800556 2.126480 2.252774 1.532246 1.667012 1.316550 1.474904 1.516273 1.416106 1.055590 1.279592 1.279634 1.224842 1.350833 1.150744 1.367188 1.492226 1.529039 1.125729 1.269414 1.430589 1.108000 1.105967 1.292558 1.161963 1.248212 1.231670 1.235242 1.070733 1.218825 1.136711 1.190696 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22.25619 22.43701 22.45057 22.46934 22.54128 22.54687 22.55943 22.59123 22.59934 22.60923 22.64171 22.64661 22.70824 22.72472 22.77580 31.46443 31.48268 31.51322 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.07219 -14.02989 -14.02685 -9.98916 -9.98901 -9.98077 -9.98010 -9.97415 -9.97384 -9.96616 -9.96499 -9.96227 -9.95300 -9.94579 -9.94053 -9.93457 -9.93049 -9.90604 -0.91506 -0.85560 -0.84429 -0.81461 -0.77567 -0.75955 -0.74154 -0.72620 -0.70736 -0.66625 -0.65662 -0.64158 -0.61531 -0.59280 -0.59119 -0.57243 -0.55257 -0.53635 -0.51335 -0.49097 -0.47225 -0.45304 -0.44467 -0.43940 -0.43677 -0.41947 -0.40308 -0.39603 -0.39433 -0.39141 -0.37935 -0.37568 -0.37105 -0.35907 -0.35569 -0.34588 -0.34174 -0.33831 -0.32410 -0.32326 -0.31510 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0.02030 -0.08580 0.00097 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.03676 0.95390 0.97514 0.79126 1.06179 0.72093 0.44904 0.85781 0.03318 0.02246 0.03309 1.03681 0.95381 1.01311 0.78127 1.03363 0.77650 0.43840 0.81183 0.03539 0.02270 0.03067 1.15915 0.83111 0.81138 0.73380 0.95671 0.94326 1.17584 0.08258 0.07105 0.40708 1.16047 0.82960 0.95653 0.76419 1.00523 0.83887 0.85108 0.16191 0.21684 0.21521 1.16045 0.82960 0.95397 0.77480 0.80754 0.92753 0.96475 0.21489 0.19911 0.18659 1.17442 0.81402 0.76868 0.31567 0.82627 0.95239 0.78503 -0.07107 -0.18686 0.16253 1.17433 0.81420 0.73530 0.63709 0.90192 0.83915 0.89350 0.15003 0.11948 0.08967 1.17433 0.81420 0.73518 0.63867 0.93048 0.81120 0.89318 0.17140 0.08283 0.11091 1.17428 0.81394 0.74281 0.57156 0.91365 0.91473 0.81791 0.10710 0.19163 0.27534 1.17445 0.81379 0.75760 0.44601 0.91149 0.90584 0.73614 -0.07816 -0.16829 0.17701 1.17429 0.81405 0.74385 0.55683 0.92124 0.90880 0.81562 0.08702 0.10478 0.25773 1.17430 0.81393 0.74867 0.44289 0.89157 0.90892 0.82188 -0.09938 -0.23703 0.19208 1.17441 0.81393 0.75378 0.57941 0.91959 0.92655 0.75578 0.13264 0.12714 0.23649 1.17448 0.81419 0.72650 0.81701 0.90006 0.77775 0.90731 0.28494 0.22119 0.15019 1.17448 0.81419 0.72645 0.81707 0.92564 0.75695 0.90222 0.30192 0.18853 0.16666 1.17416 0.81425 0.72017 0.76347 0.93244 0.87063 0.93940 0.21615 0.16739 0.24161 1.17446 0.81380 0.75938 0.61672 0.91905 0.85495 0.79900 0.02076 0.19075 0.20097 1.17421 0.81419 0.74335 0.38085 0.89613 0.88307 0.87563 -0.10245 0.04358 0.03258 1.17458 0.81365 0.78220 0.35233 0.91701 0.80514 0.80830 0.16409 0.22191 0.22160 1.17458 0.81358 0.78223 0.35896 0.78893 0.86012 0.88059 0.24211 0.16906 0.16711 0.51269 0.23806 0.51160 0.22948 0.51132 0.22485 0.51263 0.23644 0.51716 0.23916 0.51654 0.23825 0.51532 0.24484 0.51010 0.19920 0.50949 0.17479 0.50963 0.17576 0.51014 0.19941 0.51067 0.25731 0.50347 0.21992 0.50905 0.25265 0.51211 0.24220 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I I N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.064635 0.065898 -0.171956 0.000063 -0.019231 0.458924 -0.354683 -0.362372 -0.522940 0.324131 -0.384195 0.342176 -0.419733 -0.773629 -0.774101 -0.839668 -0.349835 0.258857 -0.260815 -0.237269 0.249250 0.258918 0.263823 0.250929 0.243680 0.245202 0.239842 0.290697 0.315718 0.314614 0.290449 0.232020 0.276614 0.238299 0.245690 0.00000 2.97309329e+00 4.89278730e-01 -4.13514654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.5568 1.2436 -1.0510 7.7303 -194.7094 -153.6250 -154.4240 -2.3554 5.3453 5.2477 -27.1233 13.9612 13.1622 -2.3554 5.3453 5.2477 -180.2204 58.4942 32.7630 -173.6514 7.2959 47.9040 -125.8153 21.5921 9.6347 -17.2967 -15720.7793 -4697.0148 -680.2341 -85.9698 -119.0395 -257.8956 366.3727 106.7245 404.3801 -3200.2964 -2462.6100 -944.6592 270.1995 119.0006 -133.5944 0 -766.6351556 6.697E-9 1.408E-4 -20.1655233,10.3797772,9.7857462,-1.7512015,3.9740756,3.9015199 C01 [X(C15H15I2N3)] 2.9730933 0.4892787 -0.4135147 @ 0.000008619 -0.000001956 -0.000043473 0.000014224 -0.000035183 -0.000059660 0.000238268 0.000003855 -0.000023154 0.000309395 -0.000302400 0.000256885 0.000009594 0.000277432 -0.000328797 0.000068371 -0.000024470 0.000017128 0.000028872 0.000034590 0.000272444 -0.000021575 0.000045899 0.000234824 0.000052536 -0.000214883 -0.000003368 -0.000194824 -0.000023800 0.000040812 -0.000004659 0.000223552 -0.000081146 -0.000135187 0.000028082 -0.000257172 0.000041137 0.000075679 0.000084279 0.000018731 -0.000100082 -0.000196650 0.000055618 0.000057905 -0.000185707 0.000063318 -0.000017721 -0.000036581 -0.000026372 0.000178640 0.000125062 -0.000246893 -0.000311378 0.000073800 -0.000284248 0.000484414 -0.000427224 0.000011972 -0.000267627 0.000422197 -0.000066589 -0.000023685 0.000051139 0.000119164 -0.000168686 -0.000013026 0.000096569 0.000119057 -0.000042506 -0.000058651 0.000054903 0.000025286 -0.000037784 0.000082222 0.000013288 -0.000043564 -0.000060808 -0.000001180 -0.000016330 0.000001132 -0.000024721 0.000009122 0.000093723 0.000026556 -0.000008408 0.000069051 0.000008120 -0.000002079 -0.000054488 0.000009050 0.000004716 -0.000104066 0.000050893 -0.000013594 0.000000767 -0.000011080 -0.000026925 -0.000037123 0.000005105 -0.000011963 -0.000069702 -0.000003568 0.000049418 -0.000012845 0.000022143 475.98953999999986 AuxInfo=1/0/N:16,13,11,14,15,7,8,9,17,19,20,10,18,12,6,1,2,4,5,3/E:(4,5)(6,7)(10,11)(16,17)(18,19)/CRV:2.3,3.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.1,19.1/rA:35IINN1N1C3CCC3C3C3C3C3CCCC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s5s18;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000251374 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H15I2N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 475.98953999999986 0 1 AuxInfo=1/0/N:16,13,11,14,15,7,8,9,17,19,20,10,18,12,6,1,2,4,5,3/E:(4,5)(6,7)(10,11)(16,17)(18,19)/CRV:2.3,3.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.1,19.1/rA:35IINN1N1C3CCC3C3C3C3C3CCCC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s5s18;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13065.inp" -scrdir="/scratch/" chk=000251374-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 000251374 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 35 127 127 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000483 0.000152 0.083195 0.021464 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.204573e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1314.9428386661 232 530 232 70 70 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475.98953999999986 AuxInfo=1/0/N:16,13,11,14,15,7,8,9,17,19,20,10,18,12,6,1,2,4,5,3/E:(4,5)(6,7)(10,11)(16,17)(18,19)/CRV:2.3,3.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.1,19.1/rA:35IINN1N1C3CCC3C3C3C3C3CCCC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s5s18;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.627876 0.000000 4.481044 4.481256 0.000000 11.923089 12.028620 9.260371 0.000000 11.064539 9.113771 7.198603 4.453355 0.000000 5.232232 5.247290 1.404976 7.861425 6.033192 0.000000 3.108630 5.378183 1.478175 10.085547 8.372528 2.508726 0.000000 5.390229 3.108292 1.477964 10.112990 7.537999 2.510418 2.533804 0.000000 6.600843 5.023011 2.471454 7.243858 5.007555 1.428273 3.827355 2.913726 0.000000 7.590606 6.221306 3.776070 5.878111 3.895728 2.497322 5.005919 4.320558 1.409855 0.000000 4.999779 6.626004 2.473700 7.207491 6.140597 1.432495 2.909977 3.831673 2.441872 2.859839 0.000000 7.442101 7.443790 4.293622 4.978600 4.029922 2.889843 5.217014 5.205123 2.454791 1.440983 2.484699 0.000000 6.207613 7.555364 3.738875 5.831765 5.279086 2.448428 4.304858 4.958260 2.783732 2.455840 1.395397 1.432807 0.000000 2.215743 5.759348 2.503017 10.494405 9.277785 3.273001 1.543302 3.435409 4.538217 5.622316 3.412141 5.724636 4.714606 0.000000 5.748874 2.216370 2.503189 10.565203 8.196637 3.290764 3.419741 1.543249 3.430502 4.748319 4.568007 5.736436 5.596289 3.696852 0.000000 8.976405 6.406652 4.971525 5.765018 3.322515 3.850334 6.321796 5.167653 2.504240 1.517902 4.370091 2.605248 3.875556 6.917981 5.368517 0.000000 8.629651 8.782145 5.740847 3.531563 3.621459 4.338392 6.597053 6.650295 3.840535 2.596006 3.754704 1.456398 2.440253 7.041924 7.144238 3.163632 0.000000 9.942239 9.487445 6.787835 2.638570 2.632982 5.407207 7.748228 7.542581 4.682254 3.322316 4.993206 2.598981 3.740353 8.313567 8.063929 3.340999 1.393249 0.000000 10.993531 10.871053 8.127441 1.197302 3.496130 6.732614 9.006671 8.943138 6.074880 4.708574 6.164215 3.859754 4.819707 9.479297 9.422986 4.636722 2.445977 1.441303 0.000000 10.483707 9.175149 6.882968 3.509202 1.197506 5.597370 7.982474 7.414149 4.669093 3.387369 5.489556 3.187548 4.451512 8.747445 8.014934 3.038877 2.509644 1.436055 2.433187 0.000000 3.266060 5.184460 2.107823 11.045495 9.042451 3.374472 1.103583 2.579461 4.561002 5.828847 3.940772 6.165151 5.324733 2.174764 3.540722 7.058374 7.562007 8.649316 9.944933 8.763399 0.000000 3.170894 6.365408 2.127908 9.699123 8.179334 2.701755 1.104828 3.368136 4.094986 5.080387 2.639262 5.032528 3.960103 2.186463 4.420198 6.501291 6.312742 7.460714 8.657684 7.748981 1.770167 0.000000 6.379738 3.174018 2.126444 9.728460 6.768072 2.693724 3.374897 1.104514 2.636162 3.946415 4.086898 4.997467 5.011586 4.430353 2.186182 4.598226 6.384577 7.105363 8.537713 6.786962 3.435572 4.004700 0.000000 5.221653 3.260281 2.108936 11.056689 8.379635 3.372151 2.587384 1.103807 3.941183 5.336216 4.557627 6.149399 5.781634 3.583095 2.174142 6.203111 7.593334 8.482754 9.885735 8.314807 2.153472 3.421922 1.770407 0.000000 7.066872 4.116107 2.721609 7.982678 5.322575 2.190986 4.193248 2.563528 1.094314 2.138443 3.441170 3.429529 3.876165 4.923024 2.879278 2.630747 4.724571 5.401815 6.807207 5.179980 4.733307 4.662668 2.065230 3.609265 0.000000 4.123113 7.118368 2.746217 7.902763 7.112547 2.208830 2.582058 4.219102 3.449493 3.952099 1.093010 3.457263 2.145653 2.911939 4.984433 5.461548 4.583857 5.859007 6.928748 6.438480 3.622286 2.065245 4.668517 4.749337 4.371570 0.000000 6.379555 8.591689 4.616916 5.573442 5.776243 3.434789 4.928099 5.929736 3.880246 3.448305 2.146938 2.181153 1.096661 5.199244 6.572633 4.768430 2.602601 3.896912 4.708223 4.836852 5.963469 4.416652 6.045152 6.687630 4.972234 2.442278 0.000000 2.718658 5.113021 2.857466 11.164577 9.789282 3.788969 2.213647 3.344244 4.859444 6.034425 4.211358 6.336393 5.484249 1.100143 3.201432 7.184158 7.689226 8.932213 10.130759 9.307547 2.508726 3.113900 4.424650 3.433261 5.028409 3.887187 6.062665 0.000000 2.721415 6.222911 2.792141 9.711007 8.882601 3.081408 2.214284 3.913016 4.285011 5.168211 2.915839 5.104086 4.052196 1.099813 4.047831 6.484156 6.332640 7.658838 8.744690 8.237069 3.110253 2.591929 4.803080 4.316167 4.826144 2.431073 4.450087 1.804323 0.000000 6.198635 2.721959 2.795959 9.806895 7.634390 3.109510 3.899029 2.215154 2.943146 4.096101 4.330728 5.128792 5.153013 4.030468 1.099995 4.592710 6.468522 7.370616 8.689100 7.382830 4.279270 4.804034 2.590045 3.110603 2.389553 4.903592 6.145557 3.623573 4.086006 0.000000 5.096842 2.718131 2.856695 11.228162 9.139177 3.808011 3.319936 2.214259 4.228176 5.530834 4.893658 6.359995 6.022535 3.204711 1.100306 6.263038 7.769437 8.796442 10.114443 8.874035 3.368824 4.406566 3.114412 2.510469 3.848747 5.101580 6.903792 2.448038 3.658536 1.804777 0.000000 9.008551 5.622571 4.936949 6.725313 4.258718 4.023144 6.351898 4.876739 2.627891 2.162915 4.792326 3.434241 4.538903 6.856232 4.806251 1.104035 4.139862 4.396833 5.635867 4.094243 7.018167 6.712971 4.325584 5.929107 2.353673 5.857855 5.499140 6.952252 6.482665 3.955516 5.720142 0.000000 9.601653 6.696368 5.417415 5.866901 2.572873 4.375959 6.788056 5.496500 3.040258 2.185233 4.949685 3.189127 4.470102 7.574037 5.877480 1.104774 3.605168 3.445446 4.738504 2.678440 7.427859 6.907012 4.744243 6.446663 3.037944 6.033382 5.341114 7.868517 7.241427 5.230460 6.854586 1.781355 0.000000 9.592943 7.334879 5.842337 4.970982 3.260904 4.626835 7.121146 6.152706 3.393080 2.186107 4.898228 2.770727 4.141578 7.583457 6.255569 1.102647 2.841517 2.826463 3.925008 2.751106 7.936352 7.247946 5.656203 7.210610 3.642698 5.962426 4.861449 7.875786 7.020261 5.390544 7.081674 1.785129 1.774223 0.000000 8.571820 9.497661 6.223249 3.381322 4.596322 4.845134 6.896327 7.275306 4.584945 3.470778 3.989397 2.159266 2.602178 7.165561 7.721894 4.140860 1.100223 2.094601 2.556486 3.434294 7.921213 6.540813 7.143645 8.197735 5.538230 4.627081 2.328083 7.868186 6.348484 7.040996 8.228673 5.036280 4.677143 3.723891 0.000000 C15H15I2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 475.98953999999986 AuxInfo=1/0/N:16,13,11,14,15,7,8,9,17,19,20,10,18,12,6,1,2,4,5,3/E:(4,5)(6,7)(10,11)(16,17)(18,19)/CRV:2.3,3.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,18.1,19.1/rA:35IINN1N1C3CCC3C3C3C3C3CCCC3C3C2C2HHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s6;s9;s6;s10;s11s12;s1s7;s2s8;s10;s12;s17;s4s18;s5s18;s7;s7;s8;s8;s9;s11;s13;s14;s14;s15;s15;s16;s16;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1221659 0.0789906 0.0490715 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= 11026 NPrTT= 55050 LenC2= 9822 LenP2D= 31625. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 232 RedAO= T EigKep= 4.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 224 224 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -766.400155878896 -766.474135311690 -0.073979432794 -766.485890674376 -0.011755362686 -766.142242712168 0.343647962208 -766.607729836811 -0.465487124643 -766.633282870448 -0.025553033637 -766.634963454301 -0.001680583853 -766.635165044169 -0.000201589867 -766.635185303417 -0.000020259249 -766.635191311136 -0.000006007719 -766.635191934978 -0.000000623842 -766.635192320309 -0.000000385332 -766.635192333298 -0.000000012988 -766.635192334014 -0.000000000716 -766.635192334205 -0.000000000191 -766.635192334236 -0.000000000031 -766.635192334 16 7.467258365983e+02 -4.398402320822e+03 1.570098453223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777714. IVT= 183256 IEndB= 183256 NGot= 939524096 MDV= 574070935 LenX= 574070935 LenY= 574016670 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523510 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=371605085. 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= 27028 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.81D+03 3.88D+01. AX will form 108 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 5.42D+02 7.46D+00. 105 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.84D+00 2.02D-01. 105 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.38D-03 7.78D-03. 72 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.10D-06 7.49D-05. 9 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 7.18D-11 5.91D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 6.35D-15 4.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.500 -11.175 278.877 -16.255 15.495 122.761 849.796 -14.790 513.895 -47.809 57.541 220.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3156S Fri Feb 9 10:37:56 2018 -14.07217 -14.02988 -14.02685 -9.98915 -9.98900 -9.98077 -9.98009 -9.97415 -9.97383 -9.96615 -9.96498 -9.96227 -9.95300 -9.94579 -9.94053 -9.93457 -9.93049 -9.90604 -0.91505 -0.85559 -0.84429 -0.81460 -0.77567 -0.75955 -0.74154 -0.72619 -0.70735 -0.66625 -0.65661 -0.64158 -0.61530 -0.59280 -0.59119 -0.57243 -0.55257 -0.53634 -0.51335 -0.49097 -0.47225 -0.45304 -0.44466 -0.43940 -0.43676 -0.41947 -0.40308 -0.39602 -0.39433 -0.39141 -0.37935 -0.37568 -0.37105 -0.35907 -0.35569 -0.34588 -0.34174 -0.33831 -0.32410 -0.32326 -0.31509 -0.31212 -0.31047 -0.30171 -0.29999 -0.25801 -0.25088 -0.24969 -0.24878 -0.24843 -0.24679 -0.20685 -0.12372 -0.09750 -0.08995 -0.06826 -0.04800 -0.03867 -0.01384 -0.00286 0.00422 0.00814 0.01667 0.02342 0.02725 0.04502 0.05502 0.06131 0.06687 0.07438 0.07722 0.07959 0.08526 0.09071 0.09436 0.09996 0.10530 0.11043 0.11551 0.12017 0.12982 0.13794 0.14097 0.14436 0.15401 0.15839 0.16781 0.17744 0.18241 0.18589 0.19475 0.21294 0.21496 0.21975 0.22349 0.23166 0.23412 0.23921 0.24800 0.25418 0.26528 0.27039 0.27502 0.27981 0.28298 0.29025 0.30246 0.31051 0.31313 0.32277 0.33429 0.33727 0.34195 0.34729 0.35374 0.35706 0.36035 0.36735 0.38017 0.38523 0.39192 0.39658 0.40227 0.41325 0.41539 0.42266 0.43354 0.44227 0.45070 0.45643 0.47408 0.48078 0.48501 0.50172 0.51356 0.52715 0.53102 0.54948 0.56872 0.57577 0.59167 0.60469 0.60944 0.62300 0.62763 0.64285 0.65690 0.67552 0.68549 0.69814 0.70789 0.72693 0.73939 0.76370 0.76633 0.77419 0.78128 0.80595 0.81384 0.82667 0.84035 0.89742 0.90234 0.91446 0.92177 0.93568 0.95558 0.96402 0.98421 0.98837 1.01310 1.02015 1.03606 1.04100 1.05821 1.06932 1.08469 1.08954 1.09840 1.10977 1.12238 1.15818 1.18728 1.19277 1.20338 1.25111 1.28772 1.30413 1.32914 1.34543 1.35655 1.41705 1.44760 1.53059 12.20577 12.44088 22.25620 22.43702 22.45057 22.46935 22.54128 22.54687 22.55944 22.59124 22.59934 22.60924 22.64172 22.64661 22.70824 22.72473 22.77580 31.46443 31.48269 31.51324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 I I N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.064671 0.065906 -0.172149 0.000070 -0.019281 0.459201 -0.354764 -0.362452 -0.523042 0.324272 -0.384253 0.342087 -0.419705 -0.773468 -0.774014 -0.839807 -0.349777 0.258774 -0.260829 -0.237182 0.249267 0.258921 0.263830 0.250952 0.243707 0.245219 0.239841 0.290642 0.315680 0.314599 0.290417 0.232052 0.276630 0.238330 0.245654 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 N N N C C C C C C C C C C C C C C C 0.064671 0.065906 -0.172149 0.000070 -0.019281 0.459201 0.153425 0.152329 -0.279336 0.324272 -0.139034 0.342087 -0.179865 -0.167146 -0.168998 -0.092794 -0.104124 0.258774 -0.260829 -0.237182 0.00000 -3.02243210e+00 -1.30099137e-01 -3.17533869e-01 4.50500285e+02 -1.11748228e+01 2.78877010e+02 -1.62548015e+01 1.54949068e+01 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