Gaussian 09 GINC-KIMIK2034 CBGUSER 000284347 EM64L-G09RevD.01 30-Mar-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 222.19889999999992 0 1 AuxInfo=1/0/N:6,7,8,16,14,15,12,13,10,9,11,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33SO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s1;s9;s10;s11;s11;s12;s13;s14s15;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10864.inp" -scrdir="/scratch/" chk=000284347.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 000284347 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 32 16 16 14 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 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 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 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 (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 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 9 5 17 6 7 8 18 19 20 21 22 23 24 25 26 10 27 11 28 12 13 14 29 15 30 16 31 16 32 33 1.4507 1.4553 1.7133 1.7242 1.5005 1.0295 1.5421 1.5378 1.5391 1.0963 1.0949 1.0945 1.1013 1.0939 1.0954 1.0933 1.0938 1.1034 1.3343 1.0929 1.4741 1.1038 1.4061 1.4041 1.3962 1.0899 1.3976 1.0896 1.3994 1.0894 1.3981 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 10 9 9 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 5 17 17 6 7 8 7 8 8 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 27 11 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 119.6589 109.7154 108.9834 104.7772 108.9585 103.5196 121.9152 115.7663 112.2984 107.1338 108.9289 110.545 110.0882 109.9617 110.1313 111.3067 110.9289 112.1691 107.4961 107.5937 107.1143 111.7021 111.8582 110.8348 108.4982 106.306 107.3868 112.4027 111.4791 111.2179 107.4757 107.2543 106.72 121.9297 116.1611 121.8987 124.0862 121.2004 114.7098 119.134 121.228 119.6353 120.0295 120.0862 119.8823 120.0497 119.9509 119.997 120.1606 119.8744 119.9649 120.1558 119.8461 119.9981 119.9654 119.9825 120.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 17 17 17 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 27 27 9 9 28 28 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 32 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 17 5 17 5 17 10 27 10 27 10 27 6 7 8 6 7 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 33 -12.0314 130.8115 -141.686 1.1569 104.1722 -112.985 -135.8542 42.9896 -3.6727 175.1711 107.4258 -73.7304 -173.4825 -54.4248 66.7124 42.5266 161.5843 -77.2785 56.1734 175.8202 -64.4411 -62.1334 57.5133 177.2521 176.3515 -64.0018 55.737 69.0205 -52.8219 -172.634 -173.7833 64.3743 -55.4378 -52.3693 -174.2118 65.9762 56.7364 177.4844 -63.5416 -61.3531 59.3949 178.3689 177.1576 -62.0945 56.8796 179.3929 0.1187 0.6153 -178.6589 -141.2712 39.3125 38.0454 -141.3709 179.9574 0.4711 -0.6169 179.8968 179.5535 0.1075 0.1401 -179.3059 0.6281 -179.5031 -179.8845 -0.0157 0.3269 -179.7639 179.7727 -0.3181 -0.16 179.7707 179.9713 -0.0981 -0.3187 179.7506 179.7722 -0.1584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 198 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7981 LenP2D= 25363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.04D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00239 0.00264 0.00301 0.00425 0.01267 0.01346 0.01748 0.01980 0.02038 0.02054 0.02076 0.02091 0.02107 0.02108 0.02116 0.02118 0.02122 0.02199 0.02932 0.04567 0.05434 0.05482 0.05540 0.05582 0.05630 0.05700 0.05891 0.06518 0.10036 0.11146 0.11748 0.12890 0.14080 0.15483 0.15676 0.15860 0.15947 0.15984 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16009 0.16021 0.16041 0.16150 0.16244 0.16531 0.17176 0.17414 0.21098 0.21782 0.22001 0.22002 0.23526 0.24714 0.25112 0.28331 0.28825 0.28896 0.29671 0.30192 0.33235 0.33364 0.33631 0.34157 0.34244 0.34287 0.34337 0.34379 0.34434 0.34479 0.34620 0.34827 0.34877 0.34889 0.34907 0.34951 0.36671 0.38696 0.41442 0.41646 0.42918 0.45065 0.45712 0.45862 0.48400 0.55410 0.58817 0.94109 RFO step: Lambda=-1.03397416D-07. 1 2 3 0.00142825 0.00000137 0.00000000 0.00000079 0.00000013 0.00000013 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 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 3.09113 3.09013 3.55637 3.52762 2.85385 1.96894 2.93608 2.92187 2.93401 2.08453 2.08867 2.09051 2.08712 2.08802 2.08662 2.09145 2.08908 2.08482 2.55800 2.06286 2.78314 2.08246 2.68968 2.69169 2.66553 2.07236 2.66067 2.07048 2.67124 2.06965 2.67791 2.07017 2.07007 2.11652 1.96945 1.86671 1.81665 1.88629 1.77842 2.08176 1.77089 1.95037 1.79745 1.90243 1.97270 1.91961 1.92767 1.93891 1.93193 1.90803 1.94470 1.90102 1.89446 1.88256 1.93643 1.92564 1.91419 1.91384 1.88223 1.89043 1.93426 1.92457 1.92770 1.88261 1.89748 1.89610 2.05654 1.94832 2.27774 2.21310 2.03077 2.03930 2.06309 2.14865 2.07144 2.10830 2.08121 2.09368 2.10248 2.09579 2.08491 2.09404 2.09268 2.09646 2.10008 2.09164 2.09147 2.09004 2.09752 2.09563 -0.13225 2.01748 -2.45952 -0.30979 1.86331 -2.27014 -2.32284 0.78606 -0.01743 3.09147 1.89009 -1.28420 -3.10131 -1.06331 1.10177 1.12295 -3.12223 -0.95716 1.01868 3.11277 -1.09126 -1.00707 1.08702 -3.11701 3.12980 -1.05930 1.01986 1.20204 -0.92258 -3.00359 -3.12256 1.03600 -1.04500 -0.98287 -3.10749 1.09469 1.00364 3.08696 -1.10031 -0.99957 1.08374 -3.10353 -3.13460 -1.05128 1.04463 3.10862 -0.02682 0.00700 -3.12844 3.13757 -0.00398 -0.01021 3.13143 -3.14039 0.00266 0.00116 -3.13898 3.14054 -0.00451 -0.00101 3.13713 -0.00048 -3.14111 3.13965 -0.00098 0.00018 3.14008 -3.13798 0.00191 -0.00037 -3.14072 3.14026 -0.00009 0.00052 3.14087 -3.13938 0.00097 -0.00003 0.00004 -0.00006 -0.00003 0.00014 0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00023 0.00009 0.00045 0.00010 -0.00004 -0.00008 -0.00008 0.00005 0.00003 0.00007 0.00005 0.00006 0.00003 0.00006 0.00008 0.00004 0.00006 0.00002 -0.00004 0.00005 0.00006 0.00000 0.00004 0.00002 0.00008 0.00004 0.00006 0.00003 0.00005 0.00002 0.00003 -0.00009 0.00035 -0.00029 -0.00028 0.00019 0.00018 0.00014 -0.00015 -0.00005 -0.00017 -0.00005 -0.00015 0.00010 0.00017 0.00009 0.00000 0.00002 0.00004 0.00005 -0.00011 0.00000 0.00008 -0.00005 -0.00006 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-0.00003 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00128 -0.00193 -0.00119 -0.00183 -0.00138 -0.00203 -0.00148 -0.00214 -0.00168 -0.00234 -0.00192 -0.00258 0.00093 0.00092 0.00086 0.00155 0.00154 0.00148 0.00001 0.00008 0.00009 0.00026 0.00033 0.00034 -0.00026 -0.00019 -0.00019 0.00086 0.00087 0.00093 0.00056 0.00057 0.00064 0.00116 0.00117 0.00123 -0.00020 -0.00030 -0.00029 0.00006 -0.00004 -0.00002 -0.00046 -0.00056 -0.00055 -0.00013 0.00002 0.00068 0.00083 0.00268 0.00280 0.00253 0.00265 -0.00020 -0.00005 -0.00032 -0.00017 0.00011 0.00038 0.00023 0.00050 0.00021 0.00014 0.00006 -0.00001 -0.00004 0.00011 -0.00031 -0.00015 -0.00001 -0.00016 0.00006 -0.00009 -0.00008 0.00007 -0.00023 -0.00008 3.09111 3.09010 3.55635 3.52760 2.85447 1.96906 2.93594 2.92178 2.93389 2.08456 2.08871 2.09055 2.08714 2.08808 2.08665 2.09150 2.08913 2.08484 2.55806 2.06288 2.78305 2.08251 2.68974 2.69171 2.66554 2.07238 2.66070 2.07051 2.67129 2.06967 2.67794 2.07019 2.07009 2.11645 1.96987 1.86635 1.81627 1.88649 1.77869 2.08160 1.77072 1.95006 1.79721 1.90227 1.97246 1.91978 1.92796 1.93909 1.93192 1.90808 1.94471 1.90105 1.89440 1.88253 1.93646 1.92565 1.91414 1.91381 1.88230 1.89040 1.93425 1.92457 1.92775 1.88254 1.89753 1.89608 2.05654 1.94833 2.27772 2.21334 2.03055 2.03928 2.06310 2.14864 2.07144 2.10829 2.08118 2.09371 2.10249 2.09577 2.08492 2.09404 2.09267 2.09647 2.10006 2.09165 2.09147 2.09004 2.09753 2.09561 -0.13353 2.01555 -2.46070 -0.31162 1.86193 -2.27217 -2.32432 0.78392 -0.01911 3.08913 1.88817 -1.28678 -3.10038 -1.06239 1.10262 1.12451 -3.12069 -0.95568 1.01870 3.11285 -1.09117 -1.00681 1.08735 -3.11667 3.12954 -1.05949 1.01968 1.20289 -0.92172 -3.00266 -3.12200 1.03657 -1.04436 -0.98172 -3.10633 1.09592 1.00344 3.08666 -1.10060 -0.99951 1.08371 -3.10355 -3.13506 -1.05184 1.04408 3.10849 -0.02680 0.00768 -3.12762 3.14024 -0.00118 -0.00768 3.13408 -3.14059 0.00260 0.00084 -3.13915 3.14065 -0.00413 -0.00078 3.13763 -0.00027 -3.14097 3.13971 -0.00099 0.00014 3.14019 -3.13829 0.00176 -0.00038 -3.14088 3.14031 -0.00018 0.00044 3.14094 -3.13961 0.00089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000016 0.006504 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.222251e-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 1 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 2 3 4 9 5 17 6 7 8 18 19 20 21 22 23 24 25 26 10 27 11 28 12 13 14 29 15 30 16 31 16 32 33 1.6358 1.6352 1.8819 1.8667 1.5102 1.0419 1.5537 1.5462 1.5526 1.1031 1.1053 1.1063 1.1045 1.1049 1.1042 1.1067 1.1055 1.1032 1.3536 1.0916 1.4728 1.102 1.4233 1.4244 1.4105 1.0966 1.408 1.0957 1.4136 1.0952 1.4171 1.0955 1.0954 -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 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 2 2 2 3 3 4 1 1 5 4 4 4 6 6 7 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 1 1 10 9 9 11 10 10 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 4 9 4 9 9 5 17 17 6 7 8 7 8 8 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 10 27 27 11 28 28 12 13 13 14 29 29 15 30 30 16 31 31 16 32 32 15 33 33 121.2679 112.8414 106.9547 104.0862 108.0762 101.896 119.276 101.4645 111.7483 102.9865 109.0015 113.0271 109.9858 110.4475 111.0916 110.6912 109.322 111.4233 108.9206 108.5448 107.8629 110.9495 110.331 109.675 109.6547 107.8439 108.3136 110.8252 110.2699 110.4489 107.8657 108.7178 108.6387 117.8313 111.6305 130.5051 126.8015 116.3545 116.8431 118.2066 123.1085 118.6849 120.7965 119.2446 119.9589 120.4631 120.0798 119.4567 119.9796 119.9019 120.1185 120.3254 119.8423 119.8322 119.7504 120.179 120.0706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 3 3 9 9 2 2 3 3 4 4 1 1 1 17 17 17 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 1 1 27 27 9 9 28 28 10 10 13 13 10 10 12 12 11 11 29 29 11 11 30 30 12 12 31 31 13 13 32 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 17 5 17 5 17 10 27 10 27 10 27 6 7 8 6 7 8 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 13 12 13 14 29 14 29 15 30 15 30 16 31 16 31 16 32 16 32 15 33 15 33 14 33 14 -7.5774 115.5931 -140.9199 -17.7495 106.7599 -130.0696 -133.0891 45.0378 -0.9986 177.1282 108.294 -73.5791 -177.6917 -60.9232 63.1266 64.3406 -178.8909 -54.8411 58.3663 178.3486 -62.5244 -57.7009 62.2814 -178.5916 179.3245 -60.6932 58.4338 68.8717 -52.8602 -172.0928 -178.9097 59.3584 -59.8742 -56.3143 -178.0462 62.7211 57.5044 176.8696 -63.0433 -57.2713 62.0939 -177.819 -179.5993 -60.2342 59.853 178.1108 -1.5367 0.401 -179.2465 179.7693 -0.2282 -0.5848 179.4177 -179.931 0.1522 0.0667 -179.8502 179.9396 -0.2582 -0.0579 179.7443 -0.0276 -179.9723 179.8886 -0.056 0.0104 179.9132 -179.7931 0.1097 -0.0211 -179.95 179.9234 -0.0054 0.0297 179.9586 -179.873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.19889999999992 AuxInfo=1/0/N:6,7,8,16,14,15,12,13,10,9,11,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33SO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s1;s9;s10;s11;s11;s12;s13;s14s15;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450688 0.000000 1.455278 2.512305 0.000000 1.713295 2.591680 2.514978 0.000000 2.811635 3.010098 3.833601 1.500549 0.000000 4.089988 4.524112 4.904520 2.448051 1.542050 0.000000 3.195216 3.044208 4.544263 2.472552 1.537782 2.524212 0.000000 3.349055 3.065075 4.150682 2.498258 1.539055 2.523303 2.522418 0.000000 1.724196 2.589333 2.592503 2.699893 3.734225 4.806252 3.570832 4.692814 0.000000 2.680838 3.716747 2.914025 3.632997 4.866803 5.768115 4.833153 5.851726 1.334347 0.000000 4.079723 4.974559 4.380286 4.892074 6.001732 6.778248 5.727530 7.117572 2.481576 1.474110 0.000000 5.098256 5.930830 5.127655 6.101055 7.289311 8.111434 7.054907 8.308405 3.646287 2.483655 1.406141 0.000000 4.738115 5.561165 5.323366 5.202985 6.079111 6.670603 5.582996 7.365494 3.051461 2.508108 1.404089 2.429247 0.000000 6.399598 7.179043 6.509946 7.311333 8.422402 9.163327 8.053388 9.522913 4.842530 3.768138 2.427281 1.396220 2.799220 0.000000 6.119706 6.881825 6.665758 6.583573 7.404688 7.920328 6.808250 8.717224 4.416072 3.785332 2.426952 2.799279 1.397611 2.422346 0.000000 6.834492 7.593665 7.174343 7.519546 8.474618 9.081215 7.948810 9.706011 5.154999 4.277017 2.803077 2.423077 2.423075 1.399449 1.398124 0.000000 2.351340 3.376881 2.577210 1.029518 2.117517 2.551707 3.371158 2.879393 3.384893 4.050246 5.331040 6.465441 5.715051 7.696832 7.079598 7.964056 0.000000 4.290945 4.941475 5.109933 2.672987 2.192759 1.096252 2.800680 3.487807 4.634177 5.457297 6.294151 7.650463 6.031732 8.603463 7.205899 8.411100 2.766454 0.000000 4.956389 5.156466 5.871284 3.416015 2.187028 1.094946 2.757418 2.808245 5.648908 6.692090 7.642557 9.004223 7.424215 10.009469 8.620801 9.841193 3.609995 1.767036 0.000000 4.425930 4.976237 4.942369 2.752396 2.202195 1.094523 3.493434 2.760762 5.342718 6.184181 7.284295 8.555267 7.304201 9.663454 8.578283 9.675350 2.439268 1.767797 1.761318 0.000000 2.920545 2.340677 4.336466 2.816986 2.197780 3.494989 1.101333 2.730175 3.322109 4.652585 5.570861 6.805102 5.569631 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74090 1.22759 0.97467 1.00677 1.15608 0.39161 1.80005 1.79829 1.80080 0.20809 0.20881 0.20702 0.75379 0.72470 0.76428 0.43444 0.44414 0.20052 1.13252 0.85908 0.95463 1.02868 1.18889 1.12605 1.10094 0.41541 0.38584 0.36408 1.13253 0.85907 0.95517 1.02155 1.23843 1.17890 0.99562 0.47409 0.43009 0.30694 1.15933 0.83098 0.81504 0.84134 1.05131 1.04844 0.96644 0.34339 0.37494 0.26126 1.17447 0.81409 0.74116 0.43402 0.80255 0.87559 0.84214 -0.02396 -0.02449 0.02405 1.17424 0.81424 0.72698 0.69811 0.92649 0.87443 0.91948 0.22656 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0.50399 0.22007 0.51760 0.23176 0.51851 0.23056 0.51823 0.24526 0.51840 0.24681 0.51828 0.24387 1.8159 -4.4668 0.9258 4.9099 -85.7652 -112.4219 -106.4512 10.9575 1.3547 -1.3885 15.7809 -10.8758 -4.9051 10.9575 1.3547 -1.3885 139.2256 -82.4840 17.7546 64.4964 -41.4139 4.5114 29.9334 -35.2259 15.6033 -19.0915 -5676.0367 -1026.7359 -574.8339 197.8039 -95.9262 162.5126 140.0057 -168.6303 172.9439 -1217.2819 -1130.2128 -277.3679 -23.9331 -51.1804 58.4438 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 0 222.19889999999992 AuxInfo=1/0/N:6,7,8,16,14,15,12,13,10,9,11,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33SO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s1;s9;s10;s11;s11;s12;s13;s14s15;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635756 0.000000 1.635225 2.850675 0.000000 1.881948 2.933836 2.777347 0.000000 2.932930 3.266292 4.074991 1.510190 0.000000 4.204742 4.792066 5.091153 2.397760 1.553708 0.000000 3.332767 3.294960 4.827559 2.488356 1.546189 2.539069 0.000000 3.441562 3.246330 4.378264 2.554535 1.552613 2.551488 2.555209 0.000000 1.866735 2.818033 2.837772 2.911148 3.935889 5.004412 3.750751 4.886506 0.000000 2.770645 3.910882 3.027359 3.813238 5.056762 5.958331 5.024641 6.023412 1.353635 0.000000 4.202767 5.203058 4.462114 5.104666 6.266738 7.052298 6.026226 7.351854 2.527827 1.472776 0.000000 5.218465 6.323656 5.077336 6.123891 7.413829 8.108858 7.332110 8.467910 3.769262 2.485253 1.423320 0.000000 4.921398 5.671671 5.542352 5.683626 6.601501 7.365110 6.035090 7.772141 3.063650 2.547484 1.424383 2.449680 0.000000 6.558152 7.590134 6.486668 7.402540 8.632197 9.263492 8.422725 9.754698 4.982641 3.791103 2.463991 1.410539 2.829450 0.000000 6.320427 7.052581 6.852770 7.039097 7.942223 8.616982 7.318564 9.154043 4.468381 3.827315 2.458601 2.821599 1.407964 2.448326 0.000000 7.030339 7.908885 7.261461 7.802822 8.868042 9.493845 8.420476 10.064008 5.267458 4.317421 2.845610 2.445492 2.450572 1.413562 1.417087 0.000000 2.325253 3.473526 2.580430 1.041919 2.128926 2.646055 3.414871 2.766521 3.591743 4.255318 5.595706 6.438577 6.357679 7.762677 7.692120 8.317731 0.000000 4.415720 5.216259 5.308601 2.617020 2.200439 1.103085 2.772053 3.516120 4.819158 5.657664 6.584888 7.613039 6.815279 8.674863 7.981037 8.842160 2.978955 0.000000 5.076635 5.403674 6.066841 3.379939 2.184502 1.105275 2.789545 2.789156 5.869875 6.912023 7.970108 9.087281 8.160902 10.208020 9.390094 10.347834 3.670742 1.796972 0.000000 4.484731 5.211567 5.034832 2.665433 2.212102 1.106251 3.513578 2.803441 5.495620 6.310545 7.474701 8.401841 7.960154 9.606091 9.219203 9.977773 2.460901 1.793545 1.787605 0.000000 2.985797 2.513046 4.585588 2.821253 2.198107 3.509817 1.104454 2.784586 3.397381 4.745366 5.764048 7.107092 5.756074 8.206696 7.066000 8.192635 3.765301 3.798760 3.795623 4.375936 0.000000 3.565620 3.859142 5.029266 2.681611 2.190605 2.778590 1.104935 3.516556 3.464596 4.630979 5.440181 6.749239 5.320480 7.741630 6.530694 7.650672 3.664397 2.553698 3.147893 3.793845 1.805999 0.000000 4.379779 4.134248 5.853685 3.444913 2.181647 2.772486 1.104194 2.816523 4.825648 6.107594 7.053673 8.380294 6.950551 9.426359 8.178856 9.341001 4.268355 3.102853 2.565715 3.797834 1.785064 1.790770 0.000000 3.774675 3.823187 4.310485 2.809347 2.203931 2.784871 3.521104 1.106749 5.393245 6.380228 7.768960 8.761467 8.349405 10.094734 9.735978 10.536017 2.591881 3.801324 3.122348 2.580115 3.809903 4.367478 3.823125 0.000000 4.456484 4.069871 5.476105 3.502552 2.195903 2.814971 2.807357 1.105492 5.767091 6.968486 8.238782 9.412957 8.532587 10.660874 9.889230 10.878444 3.770455 3.826183 2.598459 3.170549 3.124093 3.826573 2.617135 1.788215 0.000000 3.065618 2.426446 4.053074 2.844727 2.196503 3.514278 2.806094 1.103239 4.596073 5.759950 7.111476 8.240237 7.542061 9.538828 8.939363 9.852840 3.140422 4.366032 3.807510 3.810641 2.581935 3.809771 3.186246 1.796022 1.794110 0.000000 2.485688 2.962303 3.782346 3.228685 3.877803 4.960978 3.267403 4.898470 1.091617 2.223391 2.965563 4.354399 2.979293 5.388876 4.349758 5.390465 4.109128 4.734204 5.681374 5.645561 2.842719 2.875511 4.252551 5.594792 5.623475 4.616340 0.000000 2.794447 4.096714 2.422269 3.887608 5.287547 6.148588 5.552517 6.112517 2.090718 1.101988 2.202080 2.656999 3.505738 4.066037 4.660561 4.888776 4.061010 5.934159 7.170285 6.312863 5.311163 5.282438 6.656193 6.285460 7.139643 5.851397 3.132889 0.000000 5.153368 6.360437 4.670906 6.090138 7.488281 8.168159 7.622267 8.441537 4.030404 2.676994 2.180267 1.096645 3.442759 2.176508 3.918240 3.439236 6.232296 7.746184 9.201529 8.322414 7.415878 7.137872 8.705379 8.602994 9.448786 8.214812 4.821772 2.375816 0.000000 4.621000 5.169009 5.545346 5.293517 6.002688 6.816690 5.239396 7.169794 2.788179 2.792641 2.189455 3.447282 1.095651 3.925049 2.167959 3.439169 6.098289 6.302648 7.515872 7.525915 4.926229 4.521112 6.083366 7.856696 7.838682 6.936911 2.327770 3.876893 4.354318 0.000000 7.386373 8.469465 7.123566 8.233054 9.527219 10.114970 9.412149 10.624302 5.923548 4.659369 3.453737 2.174712 3.924661 1.095214 3.442593 2.179758 8.497844 9.523105 11.092377 10.380078 9.212888 8.744355 10.432438 10.891818 11.564510 10.414452 6.413522 4.738828 2.504163 5.020261 0.000000 7.013796 7.604768 7.712994 7.651404 8.399557 9.048864 7.602994 9.634085 5.148450 4.715640 3.449705 3.917085 2.171981 3.440347 1.095488 2.180081 8.388389 8.381759 9.730389 9.742539 7.349751 6.770761 8.362062 10.301175 10.280811 9.428437 4.817688 5.631372 5.013726 2.491901 4.347434 0.000000 8.121946 8.972954 8.347795 8.865844 9.904689 10.487671 9.408320 11.125270 6.346518 5.412787 3.941039 3.439116 3.441734 2.180588 2.182600 1.095433 9.385208 9.792669 11.320147 10.985680 9.190365 8.600573 10.294731 11.611030 11.919117 10.921731 6.415729 5.963024 4.345397 4.340420 2.513807 2.510937 0.000000 0.9954343 0.1923917 0.1800117 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9045 NPrTT= 44937 LenC2= 7860 LenP2D= 24809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.01D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1068.89596471416 -1068.91428526121 -0.018320547049 -1069.32229408918 -0.408008827970 -1069.40688387555 -0.084589786371 -1069.51289261593 -0.106008740381 -1069.51751247785 -0.004619861923 -1069.51810239391 -0.000589916059 -1069.51833710068 -0.000234706768 -1069.51834689044 -0.000009789760 -1069.51834818709 -0.000001296645 -1069.51831701869 0.000031168397 -1069.51831751431 -0.000000495616 -1069.51831734404 0.000000170270 -1069.51831757965 -0.000000235614 -1069.51831758428 -0.000000004629 -1069.51831758494 -0.000000000657 -1069.51831758501 -0.000000000077 -1069.51831758504 -0.000000000026 -1069.51831759 18 1.066851760951e+03 -4.976430743106e+03 1.606558173815e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.14443351e-01 -1.75737521e+00 3.64252233e-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 16 8 8 7 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 1 1 0.017956419 -0.112526814 0.002830916 -0.076812260 0.099962566 0.129811749 0.034915239 0.071448412 -0.158669879 -0.031177639 -0.042055035 -0.003466471 0.001239366 0.000583780 0.002703934 0.005842686 -0.001367841 -0.000390749 -0.000716821 0.003062716 0.007710915 -0.002976941 0.010056964 0.005791808 0.033282201 -0.025441424 0.031946138 0.021475168 0.003576753 -0.016485544 -0.011548082 0.004384911 -0.003947798 0.001788024 0.004545350 -0.006440373 -0.004711894 -0.004789450 0.005900432 0.008628249 0.005910773 -0.002371323 -0.001718936 -0.008626081 0.006139156 0.010356589 -0.003317565 0.003587513 0.007532552 0.006987679 -0.000439862 0.005384804 -0.002866453 0.000497508 -0.004699178 0.000385758 0.004750170 -0.002736572 0.002398952 -0.007738745 0.000464734 0.001680853 -0.000853800 0.005578279 -0.005569256 -0.001829999 -0.005694691 -0.003159191 0.001785765 -0.001404384 -0.001309021 -0.008822950 -0.006047184 -0.004942047 0.004336589 0.002061347 -0.000931961 -0.000490268 -0.004026957 0.001499887 0.000728767 -0.005186071 0.002842685 0.003524746 -0.001031004 0.003307072 -0.002410731 -0.003591105 -0.002403898 -0.000198289 0.003413535 0.002084631 -0.000834807 0.000284929 -0.003764539 0.002122252 0.003875597 -0.001649165 0.001223230 0.158669879 0.029326395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.59173175144 -1069.59177632012 -0.000044568686 -1069.59177611359 0.000000206538 -1069.59177643747 -0.000000323884 -1069.59177652577 -0.000000088304 -1069.59177655575 -0.000000029972 -1069.59177655715 -0.000000001399 -1069.59177655740 -0.000000000256 -1069.59177655743 -0.000000000033 -1069.59177655744 -0.000000000005 -1069.59177656 10 1.065117437452e+03 -4.883402150368e+03 1.561479519822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522820. IVT= 143452 IEndB= 143452 NGot= 939524096 MDV= 729183889 LenX= 729183889 LenY= 729142644 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.296400 -18.760296 -18.760170 -14.030623 -9.961321 -9.951879 -9.944074 -9.940367 -9.926481 -9.925984 -9.925749 -9.925026 -9.923950 -9.897879 -9.889760 -9.884624 -7.887378 -5.907159 -5.905743 -5.904468 -0.968902 -0.874100 -0.834302 -0.800627 -0.752856 -0.716825 -0.695246 -0.691797 -0.635899 -0.626126 -0.623074 -0.574586 -0.560951 -0.527416 -0.510796 -0.487690 -0.463274 -0.447578 -0.436361 -0.430536 -0.419568 -0.403056 -0.400083 -0.391809 -0.386912 -0.384768 -0.364983 -0.354438 -0.351386 -0.350093 -0.337789 -0.327967 -0.326177 -0.316839 -0.307360 -0.304722 -0.295635 -0.255131 -0.245355 -0.244426 -0.238568 -0.236140 -0.228104 -0.213343 -0.100517 -0.083336 -0.055309 -0.029654 -0.006161 0.001254 0.015092 0.060236 0.077048 0.088967 0.090412 0.099936 0.110669 0.117487 0.120218 0.123318 0.125755 0.128894 0.133625 0.149487 0.158939 0.160715 0.163126 0.172029 0.175808 0.191019 0.195814 0.204540 0.205933 0.219228 0.221898 0.234519 0.248902 0.251467 0.255678 0.271535 0.273533 0.278790 0.284940 0.289018 0.296717 0.306821 0.308373 0.323331 0.337474 0.348826 0.353280 0.355946 0.361237 0.367332 0.370499 0.375229 0.377469 0.390686 0.392091 0.401624 0.408835 0.415290 0.424353 0.434375 0.438674 0.464624 0.469578 0.476869 0.495373 0.504330 0.530714 0.539578 0.546594 0.569217 0.581032 0.600326 0.614926 0.620531 0.637363 0.649915 0.662806 0.683147 0.710400 0.719207 0.725759 0.746287 0.781378 0.812713 0.819291 0.829985 0.864618 0.888174 0.906185 0.911411 0.922535 0.944562 0.964367 0.972818 0.982571 1.005093 1.018981 1.035891 1.049375 1.074029 1.098064 1.115013 1.121127 1.130655 1.153719 1.173873 1.175321 1.202792 1.244562 1.259538 1.267646 1.279168 1.301950 1.321720 1.371145 1.425510 1.464376 1.603810 5.061777 5.084299 5.175992 7.368459 22.258750 22.462429 22.487997 22.535668 22.556016 22.621422 22.627738 22.635299 22.640628 22.667072 22.721572 22.756541 31.452852 41.423820 41.450922 191.604162 121.098260 29.119054 29.119189 22.047525 15.962395 15.952819 15.954233 15.955046 15.954588 15.956073 15.954736 15.955808 15.955786 15.956143 15.955951 15.956107 18.407359 17.469786 17.475680 17.476776 2.552279 2.840069 1.851178 1.502701 1.682547 1.702230 1.623574 1.687335 1.769493 1.556487 1.560844 1.652432 1.601936 1.502610 1.543489 1.049956 1.501090 1.760604 1.493088 1.292192 1.518868 1.117807 1.479150 1.225189 2.169329 1.158453 1.388473 0.986548 1.057084 1.169266 1.263326 1.258837 1.264948 1.371786 1.278239 1.248417 1.117545 2.006550 1.138262 2.129043 1.932315 2.167779 1.819430 1.882625 1.556636 3.235574 1.385981 2.480149 2.146129 2.639318 2.506951 1.295896 1.169831 1.219722 1.658052 1.236532 1.161590 1.147623 1.177968 1.126039 1.249817 1.520048 1.419761 1.283961 1.281933 0.850551 0.851458 1.226895 1.117436 1.201232 1.192221 1.329649 1.466541 1.430071 1.178920 1.474301 1.265123 1.278191 1.426351 1.281870 1.265329 1.547636 1.467256 1.271069 1.299462 1.249820 1.386058 1.678402 1.495837 2.009172 1.792655 1.939729 1.527315 2.224612 2.037171 1.114394 1.641619 2.139340 2.447389 1.808490 1.720327 2.133784 1.901198 2.246817 1.947180 2.050855 1.764314 2.124199 2.160859 1.973784 2.212890 2.069617 2.363795 2.543264 2.133018 2.628353 2.745547 2.507340 2.341745 2.196458 2.333955 2.394812 2.428433 2.436339 2.614154 2.649719 2.575812 2.846585 2.687925 2.645677 2.948155 2.926984 2.914866 2.926692 3.040302 2.967956 3.041046 3.025204 3.026074 3.110943 2.974016 2.896863 2.775485 2.741647 2.967521 2.630193 2.694858 2.640069 2.622206 2.696353 2.744387 2.757312 2.997929 2.926449 2.781086 2.871705 2.913963 3.371208 3.229845 4.399957 2.943350 4.536433 13.847067 13.875463 13.840881 29.731317 57.408257 57.401344 57.417747 57.405451 57.404739 57.398313 57.386620 57.397583 57.382887 57.397261 57.399615 57.379226 80.072945 105.856588 105.853068 495.367150 1.065117437452D+03 PT3056.700S 2018-03-30T00:26:44.000+02:00 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 33 S O O N 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 H H 1.157441 -0.556108 -0.592382 -0.692472 0.340384 -0.725944 -0.744241 -0.704370 -0.442945 -0.185711 0.413820 -0.390447 -0.388897 -0.223643 -0.228147 -0.233485 0.343880 0.234991 0.224567 0.214730 0.266236 0.218419 0.220334 0.212561 0.208016 0.275998 0.290754 0.275943 0.250642 0.250928 0.236509 0.234792 0.237847 0.00000 -9.95188 -9.94407 -9.94037 -9.92648 -9.92598 -9.92575 -9.92503 -9.92395 -9.89788 -9.88976 -9.88462 -7.88738 -5.90716 -5.90574 -5.90447 -0.96890 -0.87410 -0.83430 -0.80063 -0.75286 -0.71682 -0.69525 -0.69180 -0.63590 -0.62613 -0.62307 -0.57459 -0.56095 -0.52742 -0.51080 -0.48769 -0.46327 -0.44758 -0.43636 -0.43054 -0.41957 -0.40306 -0.40008 -0.39181 -0.38691 -0.38477 -0.36498 -0.35444 -0.35139 -0.35009 -0.33779 -0.32797 -0.32618 -0.31684 -0.30736 -0.30472 -0.29564 -0.25513 -0.24536 -0.24443 -0.23857 -0.23614 -0.22810 -0.21334 -0.10052 -0.08334 -0.05531 -0.02965 -0.00616 0.00125 0.01509 0.06024 0.07705 0.08897 0.09041 0.09994 0.11067 0.11749 0.12022 0.12332 0.12575 0.12889 0.13363 0.14949 0.15894 0.16072 0.16313 0.17203 0.17581 0.19102 0.19581 0.20454 0.20593 0.21923 0.22190 0.23452 0.24890 0.25147 0.25568 0.27154 0.27353 0.27879 0.28494 0.28902 0.29672 0.30682 0.30837 0.32333 0.33747 0.34883 0.35328 0.35595 0.36124 0.36733 0.37050 0.37523 0.37747 0.39069 0.39209 0.40162 0.40883 0.41529 0.42435 0.43438 0.43867 0.46462 0.46958 0.47687 0.49537 0.50433 0.53071 0.53958 0.54659 0.56922 0.58103 0.60033 0.61493 0.62053 0.63736 0.64991 0.66281 0.68315 0.71040 0.71921 0.72576 0.74629 0.78138 0.81271 0.81929 0.82998 0.86462 0.88817 0.90619 0.91141 0.92253 0.94456 0.96437 0.97282 0.98257 1.00509 1.01898 1.03589 1.04938 1.07403 1.09806 1.11501 1.12113 1.13065 1.15372 1.17387 1.17532 1.20279 1.24456 1.25954 1.26765 1.27917 1.30195 1.32172 1.37115 1.42551 1.46438 1.60381 5.06178 5.08430 5.17599 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74106 1.22734 0.97817 1.00491 1.14602 0.59505 1.79781 1.79587 1.79656 0.20942 0.20968 0.20812 0.70550 0.68028 0.70491 0.49516 0.46500 0.28515 1.13286 0.85893 0.97729 1.02219 1.16830 1.12150 0.97066 0.46542 0.44565 0.37480 1.13286 0.85891 0.97817 1.01776 1.20673 1.13946 0.91549 0.50052 0.46022 0.35301 1.15984 0.83041 0.86153 0.89868 1.02588 0.95078 0.92329 0.31732 0.37548 0.19857 1.17451 0.81406 0.74168 0.45871 0.78933 0.86236 0.85620 0.00277 0.00013 0.04732 1.17428 0.81424 0.72711 0.69774 0.92105 0.87355 0.90513 0.21827 0.15483 0.19364 1.17424 0.81429 0.72335 0.70362 0.91889 0.92957 0.86593 0.21750 0.22543 0.13486 1.17425 0.81429 0.72367 0.70218 0.88431 0.90384 0.92164 0.16609 0.18762 0.21143 1.17443 0.81394 0.74904 0.67022 0.83858 0.83733 0.90807 0.02559 0.23339 0.19266 1.17444 0.81393 0.76229 0.52896 0.90542 0.78477 0.90809 -0.06684 0.19686 0.15478 1.17437 0.81397 0.75907 0.41268 0.89420 0.81750 0.88930 -0.11325 0.07982 -0.19789 1.17441 0.81403 0.75568 0.55582 0.91222 0.79987 0.89106 0.06509 0.22610 0.18225 1.17439 0.81402 0.75323 0.56051 0.92881 0.79713 0.88344 0.12849 0.18722 0.13493 1.17441 0.81414 0.75566 0.53071 0.92449 0.79553 0.88615 0.09069 0.16738 0.09213 1.17442 0.81413 0.75635 0.52515 0.90622 0.80245 0.89577 -0.02463 0.21716 0.15916 1.17444 0.81415 0.75853 0.53079 0.93103 0.79181 0.87266 0.13074 0.18483 0.04191 0.49014 0.19540 0.50881 0.25188 0.50796 0.27575 0.51051 0.27943 0.50693 0.24168 0.50953 0.27058 0.50957 0.27519 0.51016 0.28556 0.50975 0.28207 0.50447 0.22158 0.50510 0.22005 0.50274 0.21816 0.51461 0.24549 0.51692 0.25617 0.51522 0.25045 0.51526 0.25290 0.51509 0.24968 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 S O O N 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 H H 0.954002 -0.537573 -0.563137 -0.541776 0.252935 -0.679846 -0.707661 -0.689314 -0.443243 -0.162698 0.470215 -0.376545 -0.362185 -0.231288 -0.226176 -0.230907 0.314462 0.239314 0.216288 0.210063 0.251395 0.219882 0.215239 0.204274 0.208172 0.273946 0.274852 0.279099 0.239904 0.226908 0.234329 0.231834 0.235233 0.00000 6.79764633e-01 -1.87636594e+00 2.21299234e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7278 -4.7692 0.5625 5.1037 -80.8670 -118.6533 -102.7063 8.4356 2.2017 -4.0325 19.8752 -17.9111 -1.9641 8.4356 2.2017 -4.0325 126.9763 -91.5747 -3.1675 50.7396 -60.9131 -20.3657 43.6563 -37.2010 4.6563 -11.9419 -6023.1169 -1027.6182 -651.7759 110.4737 -150.0411 194.3546 111.0801 -139.6259 94.9380 -1350.4287 -1174.2837 -296.5007 -62.5513 -45.3971 49.6205 0 -1069.5917766 4.252E-9 3.811E-5 14.7767544,-13.3164909,-1.4602635,6.271683,1.6368961,-2.9980432 C01 [X(C12H17N1O2S1)] 0.6797646 -1.8763659 0.2212992 @ -0.000039155 -0.000084415 0.000047031 0.000028752 -0.000027578 -0.000004669 0.000000370 0.000030577 -0.000018850 0.000170183 0.000082479 -0.000078746 -0.000203214 -0.000076644 0.000109063 0.000051419 0.000031375 0.000001434 0.000016235 0.000019957 -0.000021782 0.000052312 0.000013587 -0.000008171 -0.000082986 0.000031035 -0.000011933 0.000064295 -0.000034921 0.000021534 -0.000031543 0.000024535 -0.000006823 0.000016165 0.000004113 -0.000003518 -0.000000303 -0.000008964 0.000001116 -0.000003499 0.000014493 -0.000001619 0.000002620 -0.000001982 0.000008002 0.000005596 0.000001797 0.000003591 -0.000022241 0.000011858 -0.000006752 0.000006964 -0.000003740 -0.000012629 -0.000008377 -0.000009980 -0.000011141 -0.000003932 0.000003881 -0.000016088 -0.000000109 -0.000008748 -0.000001853 0.000011610 -0.000014254 -0.000006913 -0.000004156 -0.000018874 -0.000013013 -0.000006654 -0.000003095 -0.000007517 -0.000013148 -0.000012768 0.000000013 -0.000004599 -0.000008509 0.000008736 0.000013994 0.000016064 0.000023358 -0.000012980 0.000012046 0.000002374 -0.000004762 0.000014068 0.000004084 -0.000006765 -0.000005173 0.000000138 0.000003497 0.000014683 0.000003069 0.000000496 -0.000007194 -0.000000968 0.000003919 0.000000291 -0.000000560 222.19889999999992 AuxInfo=1/0/N:6,7,8,16,14,15,12,13,10,9,11,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33SO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s1;s9;s10;s11;s11;s12;s13;s14s15;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000284347 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.19889999999992 0 1 AuxInfo=1/0/N:6,7,8,16,14,15,12,13,10,9,11,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33SO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s1;s9;s10;s11;s11;s12;s13;s14s15;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11649.inp" -scrdir="/scratch/" chk=000284347-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 000284347 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 32 16 16 14 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 1 1 31.9720718 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 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 1.0078250 1.0078250 0 0 0 2 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 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 (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| 0.000204 0.000050 0.095556 0.029793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.184849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1187.2134236003 202 464 202 64 64 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 33 33 33 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 0 222.19889999999992 AuxInfo=1/0/N:6,7,8,16,14,15,12,13,10,9,11,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33SO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s1;s9;s10;s11;s11;s12;s13;s14s15;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.635756 0.000000 1.635225 2.850675 0.000000 1.881948 2.933835 2.777348 0.000000 2.932929 3.266291 4.074991 1.510190 0.000000 4.204743 4.792066 5.091153 2.397760 1.553708 0.000000 3.332767 3.294959 4.827559 2.488356 1.546189 2.539070 0.000000 3.441562 3.246330 4.378264 2.554535 1.552613 2.551488 2.555209 0.000000 1.866735 2.818034 2.837772 2.911147 3.935888 5.004412 3.750751 4.886506 0.000000 2.770645 3.910882 3.027359 3.813238 5.056761 5.958331 5.024641 6.023412 1.353635 0.000000 4.202767 5.203059 4.462114 5.104665 6.266738 7.052298 6.026226 7.351854 2.527827 1.472776 0.000000 5.218465 6.323656 5.077336 6.123891 7.413829 8.108859 7.332110 8.467910 3.769262 2.485253 1.423320 0.000000 4.921398 5.671671 5.542352 5.683625 6.601500 7.365110 6.035090 7.772141 3.063650 2.547484 1.424383 2.449681 0.000000 6.558152 7.590134 6.486669 7.402540 8.632197 9.263492 8.422725 9.754697 4.982641 3.791103 2.463990 1.410538 2.829450 0.000000 6.320427 7.052582 6.852770 7.039097 7.942223 8.616982 7.318564 9.154043 4.468382 3.827315 2.458601 2.821599 1.407964 2.448326 0.000000 7.030339 7.908885 7.261461 7.802821 8.868041 9.493845 8.420475 10.064007 5.267457 4.317421 2.845609 2.445491 2.450572 1.413562 1.417087 0.000000 2.325254 3.473526 2.580430 1.041920 2.128925 2.646055 3.414871 2.766522 3.591742 4.255317 5.595706 6.438577 6.357678 7.762677 7.692120 8.317730 0.000000 4.415720 5.216259 5.308601 2.617020 2.200439 1.103085 2.772054 3.516120 4.819158 5.657664 6.584888 7.613040 6.815279 8.674863 7.981037 8.842160 2.978955 0.000000 5.076635 5.403673 6.066840 3.379939 2.184503 1.105275 2.789546 2.789156 5.869875 6.912023 7.970108 9.087281 8.160902 10.208020 9.390094 10.347834 3.670742 1.796972 0.000000 4.484732 5.211566 5.034832 2.665434 2.212102 1.106251 3.513578 2.803441 5.495620 6.310545 7.474702 8.401842 7.960154 9.606092 9.219203 9.977773 2.460901 1.793545 1.787605 0.000000 2.985796 2.513045 4.585588 2.821253 2.198107 3.509817 1.104454 2.784586 3.397381 4.745366 5.764048 7.107092 5.756073 8.206696 7.066000 8.192634 3.765301 3.798760 3.795623 4.375936 0.000000 3.565620 3.859141 5.029266 2.681610 2.190605 2.778590 1.104934 3.516556 3.464596 4.630978 5.440180 6.749239 5.320479 7.741630 6.530694 7.650671 3.664396 2.553698 3.147893 3.793845 1.805999 0.000000 4.379779 4.134247 5.853685 3.444913 2.181647 2.772487 1.104194 2.816523 4.825648 6.107594 7.053673 8.380294 6.950551 9.426359 8.178856 9.341001 4.268355 3.102853 2.565715 3.797834 1.785064 1.790771 0.000000 3.774674 3.823186 4.310484 2.809347 2.203931 2.784871 3.521104 1.106749 5.393245 6.380228 7.768960 8.761467 8.349404 10.094733 9.735978 10.536017 2.591881 3.801324 3.122348 2.580115 3.809903 4.367478 3.823125 0.000000 4.456484 4.069870 5.476105 3.502552 2.195903 2.814971 2.807357 1.105492 5.767091 6.968485 8.238782 9.412957 8.532586 10.660874 9.889230 10.878444 3.770456 3.826182 2.598458 3.170549 3.124093 3.826572 2.617134 1.788216 0.000000 3.065618 2.426446 4.053074 2.844728 2.196503 3.514278 2.806095 1.103239 4.596073 5.759950 7.111476 8.240237 7.542061 9.538828 8.939364 9.852840 3.140422 4.366032 3.807510 3.810641 2.581935 3.809771 3.186245 1.796021 1.794109 0.000000 2.485688 2.962303 3.782347 3.228685 3.877803 4.960979 3.267403 4.898470 1.091617 2.223391 2.965562 4.354399 2.979292 5.388875 4.349758 5.390464 4.109128 4.734204 5.681374 5.645562 2.842719 2.875511 4.252552 5.594792 5.623475 4.616341 0.000000 2.794447 4.096715 2.422269 3.887607 5.287546 6.148588 5.552517 6.112516 2.090718 1.101989 2.202081 2.656999 3.505739 4.066037 4.660561 4.888776 4.061010 5.934159 7.170285 6.312863 5.311163 5.282437 6.656193 6.285460 7.139643 5.851397 3.132889 0.000000 5.153367 6.360437 4.670906 6.090138 7.488281 8.168159 7.622267 8.441537 4.030404 2.676995 2.180268 1.096645 3.442760 2.176508 3.918240 3.439236 6.232295 7.746184 9.201529 8.322415 7.415878 7.137871 8.705380 8.602993 9.448786 8.214812 4.821772 2.375816 0.000000 4.621000 5.169009 5.545346 5.293516 6.002688 6.816691 5.239396 7.169794 2.788179 2.792640 2.189454 3.447282 1.095651 3.925049 2.167959 3.439168 6.098289 6.302648 7.515872 7.525915 4.926229 4.521112 6.083366 7.856696 7.838682 6.936911 2.327769 3.876894 4.354318 0.000000 7.386373 8.469465 7.123566 8.233054 9.527218 10.114970 9.412149 10.624302 5.923548 4.659369 3.453737 2.174711 3.924662 1.095214 3.442593 2.179758 8.497844 9.523105 11.092376 10.380078 9.212888 8.744354 10.432438 10.891817 11.564509 10.414452 6.413521 4.738828 2.504162 5.020261 0.000000 7.013796 7.604769 7.712994 7.651404 8.399557 9.048864 7.602994 9.634085 5.148450 4.715640 3.449705 3.917084 2.171981 3.440347 1.095488 2.180080 8.388389 8.381759 9.730389 9.742540 7.349751 6.770761 8.362063 10.301175 10.280811 9.428437 4.817688 5.631372 5.013726 2.491901 4.347434 0.000000 8.121946 8.972955 8.347795 8.865844 9.904689 10.487671 9.408319 11.125270 6.346518 5.412787 3.941039 3.439116 3.441735 2.180588 2.182600 1.095433 9.385208 9.792670 11.320147 10.985680 9.190365 8.600573 10.294732 11.611030 11.919116 10.921731 6.415729 5.963025 4.345398 4.340420 2.513807 2.510936 0.000000 C12H17NO2S 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 0 222.19889999999992 AuxInfo=1/0/N:6,7,8,16,14,15,12,13,10,9,11,5,4,2,3,1/E:(1,2,3)(5,6)(7,8)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:33SO1O1NCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s5;s5;s5;s1;s9;s10;s11;s11;s12;s13;s14s15;s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9954343 0.1923917 0.1800117 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= 9045 NPrTT= 44937 LenC2= 7860 LenP2D= 24809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.01D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1068.92997616954 -1068.51772045567 0.412255713869 -1068.84239932521 -0.324678869544 -1068.64497218778 0.197427137429 -1069.56718653163 -0.922214343842 -1069.48128986783 0.085896663793 -1069.56824409644 -0.086954228605 -1069.59115171227 -0.022907615830 -1069.59162460669 -0.000472894422 -1069.59176767242 -0.000143065733 -1069.59178158830 -0.000013915876 -1069.59178359453 -0.000002006232 -1069.59179664200 -0.000013047470 -1069.59179661814 0.000000023861 -1069.59179664830 -0.000000030163 -1069.59179685106 -0.000000202757 -1069.59179692174 -0.000000070679 -1069.59179692642 -0.000000004682 -1069.59179692681 -0.000000000390 -1069.59179692686 -0.000000000050 -1069.59179692685 0.000000000011 -1069.59179693 21 1.065117390587e+03 -4.883402025303e+03 1.561479414189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523156. IVT= 143788 IEndB= 143788 NGot= 939524096 MDV= 729183553 LenX= 729183553 LenY= 729142308 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214389167. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 8.83D-15 1.00D-09 XBig12= 5.97D+02 1.17D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.83D-15 1.00D-09 XBig12= 1.77D+02 2.64D+00. 99 vectors produced by pass 2 Test12= 8.83D-15 1.00D-09 XBig12= 4.88D-01 1.09D-01. 99 vectors produced by pass 3 Test12= 8.83D-15 1.00D-09 XBig12= 1.37D-04 9.86D-04. 62 vectors produced by pass 4 Test12= 8.83D-15 1.00D-09 XBig12= 2.91D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 8.83D-15 1.00D-09 XBig12= 2.15D-12 1.23D-07. 3 vectors produced by pass 6 Test12= 8.83D-15 1.00D-09 XBig12= 6.99D-16 3.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 469 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.604 2.460 151.125 10.503 -17.832 124.819 459.139 -5.397 314.240 52.515 -55.612 284.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1826.500S 2018-03-30T00:34:31.000+02:00 -88.29640 -18.76030 -18.76018 -14.03061 -9.96132 -9.95189 -9.94407 -9.94037 -9.92648 -9.92599 -9.92575 -9.92503 -9.92395 -9.89787 -9.88976 -9.88463 -7.88738 -5.90716 -5.90575 -5.90447 -0.96891 -0.87410 -0.83430 -0.80063 -0.75286 -0.71683 -0.69524 -0.69180 -0.63590 -0.62613 -0.62307 -0.57459 -0.56095 -0.52742 -0.51079 -0.48769 -0.46327 -0.44758 -0.43636 -0.43054 -0.41957 -0.40306 -0.40008 -0.39181 -0.38691 -0.38477 -0.36498 -0.35444 -0.35139 -0.35009 -0.33778 -0.32797 -0.32618 -0.31684 -0.30736 -0.30472 -0.29564 -0.25513 -0.24536 -0.24443 -0.23857 -0.23614 -0.22811 -0.21334 -0.10052 -0.08333 -0.05531 -0.02966 -0.00616 0.00127 0.01508 0.06023 0.07704 0.08896 0.09041 0.09994 0.11067 0.11749 0.12022 0.12332 0.12575 0.12889 0.13362 0.14949 0.15892 0.16072 0.16312 0.17203 0.17581 0.19101 0.19582 0.20455 0.20594 0.21923 0.22190 0.23451 0.24891 0.25143 0.25567 0.27151 0.27352 0.27880 0.28491 0.28900 0.29671 0.30683 0.30836 0.32331 0.33747 0.34881 0.35327 0.35592 0.36124 0.36733 0.37048 0.37522 0.37746 0.39068 0.39210 0.40160 0.40882 0.41529 0.42435 0.43439 0.43866 0.46461 0.46956 0.47687 0.49538 0.50433 0.53071 0.53961 0.54663 0.56920 0.58103 0.60032 0.61496 0.62053 0.63735 0.64992 0.66280 0.68315 0.71041 0.71919 0.72575 0.74627 0.78138 0.81271 0.81929 0.83001 0.86461 0.88818 0.90618 0.91140 0.92253 0.94455 0.96436 0.97283 0.98258 1.00506 1.01897 1.03590 1.04938 1.07402 1.09805 1.11501 1.12112 1.13065 1.15373 1.17388 1.17532 1.20280 1.24458 1.25954 1.26766 1.27916 1.30193 1.32170 1.37110 1.42550 1.46435 1.60380 5.06180 5.08429 5.17599 7.36846 22.25875 22.46243 22.48800 22.53566 22.55601 22.62142 22.62774 22.63530 22.64062 22.66707 22.72157 22.75654 31.45287 41.42382 41.45092 191.60416 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 S O O N 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 H H 0.954012 -0.537620 -0.563120 -0.541723 0.252819 -0.679846 -0.707595 -0.689215 -0.443170 -0.162857 0.470176 -0.376502 -0.362213 -0.231308 -0.226187 -0.230884 0.314435 0.239329 0.216294 0.210054 0.251414 0.219847 0.215240 0.204260 0.208177 0.273924 0.274858 0.279183 0.239911 0.226905 0.234336 0.231851 0.235213 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 S O O N C C C C C C C C C C C C 0.954012 -0.537620 -0.563120 -0.227288 0.252819 -0.014169 -0.021094 -0.002853 -0.168312 0.116326 0.470176 -0.136591 -0.135308 0.003028 0.005663 0.004330 0.00000 7.67802913e-01 1.70706945e+00 7.26131599e-01 2.79603721e+02 2.46008105e+00 1.51124967e+02 1.05026830e+01 -1.78320270e+01 1.24818927e+02 -12.8983 -6.3200 -0.0014 -0.0012 0.0008 7.0214 17.3108 26.6928 43.5807 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9681 26.6433 43.5440 82.9411 90.5564 112.2259 154.5555 174.9206 189.2932 202.8712 205.1661 221.1543 251.9710 263.1456 264.8237 294.5257 328.0597 346.7893 383.3762 401.5818 404.5366 420.4106 431.7161 468.9316 507.3208 510.8750 571.4047 615.2459 693.4169 696.4120 740.9256 755.2548 793.2686 812.0315 817.4980 831.0267 848.9489 882.2976 911.7918 925.0269 926.7346 928.7609 952.3336 979.4825 989.8821 995.2780 1006.2389 1022.8868 1026.4120 1033.7341 1082.2905 1164.6350 1177.5587 1194.7943 1195.3371 1217.9100 1230.8108 1235.5891 1292.1902 1336.1967 1341.7853 1370.8521 1373.7843 1386.6489 1400.7002 1439.4644 1450.1796 1463.6440 1466.2554 1478.3616 1483.9871 1484.6428 1502.2704 1583.3952 1611.2008 1624.9447 2975.1394 2979.4052 2984.4720 3067.9950 3075.6330 3080.3612 3086.5698 3088.1856 3096.7405 3100.0434 3127.5427 3131.1238 3142.9583 3154.4200 3169.5674 3198.9467 3328.3174 3.8586 3.9151 3.5056 5.1496 4.4892 3.1938 4.4689 4.9675 1.6764 3.2385 2.0375 3.9568 3.7714 1.1035 1.0911 4.5010 2.5357 2.9851 5.5126 2.8910 3.2031 3.8063 2.4130 3.4661 3.2378 3.7360 7.1927 6.4535 2.0504 3.6531 4.0149 1.5763 9.5128 1.9684 1.8532 4.4701 1.2575 2.5833 1.6910 1.5254 5.4578 1.5748 1.2036 1.3853 6.2090 1.2849 1.3050 1.4248 2.1840 1.4099 1.5884 1.1680 1.0610 1.1615 1.8992 2.1241 2.7879 2.6745 1.4829 1.2563 1.4044 1.2059 1.2210 7.2691 1.2062 2.2786 1.0475 1.0513 1.0501 1.0534 1.1032 2.0983 1.0534 5.8592 5.9866 6.1199 1.0358 1.0350 1.0358 1.0995 1.0991 1.0887 1.1012 1.0992 1.1000 1.1000 1.0863 1.0874 1.0919 1.0966 1.1017 1.0970 1.0739 0.0006 0.0016 0.0039 0.0209 0.0217 0.0237 0.0629 0.0896 0.0354 0.0785 0.0505 0.1140 0.1411 0.0450 0.0451 0.2300 0.1608 0.2115 0.4774 0.2747 0.3088 0.3964 0.2650 0.4491 0.4910 0.5745 1.3837 1.4393 0.5809 1.0439 1.2986 0.5297 3.5270 0.7647 0.7297 1.8188 0.5340 1.1848 0.8283 0.7690 2.7617 0.8003 0.6432 0.7831 3.5846 0.7499 0.7785 0.8783 1.3556 0.8877 1.0962 0.9334 0.8669 0.9769 1.5989 1.8563 2.4883 2.4057 1.4588 1.3216 1.4897 1.3352 1.3577 8.2350 1.3943 2.7818 1.2979 1.3269 1.3302 1.3565 1.4314 2.7250 1.4007 8.6549 9.1565 9.5207 5.4019 5.4132 5.4358 6.0977 6.1255 6.0865 6.1810 6.1763 6.2153 6.2284 6.2604 6.2814 6.3547 6.4287 6.5209 6.6143 7.0093 0.5505 0.7685 0.5982 1.6176 0.4604 1.5346 1.7948 8.8084 1.9730 0.5942 0.6697 2.4302 6.5357 0.6429 0.7493 2.5782 1.3708 3.8774 32.8146 22.8164 46.7748 6.6102 14.1680 72.6117 4.1360 20.5414 19.6896 0.0490 39.4331 26.5823 16.4467 95.1909 82.0450 51.9112 115.1872 7.1146 0.3384 2.7043 1.9507 6.1764 52.6181 1.5279 0.2139 1.3923 0.6559 23.3648 18.0382 8.1707 5.7983 1.2686 5.1355 7.9998 0.9430 14.6076 50.2111 57.3692 32.9809 10.3122 7.4526 9.9001 0.1331 23.3206 34.1410 5.5098 18.6455 11.4254 1.8453 3.5512 2.8140 16.0446 11.1755 7.4242 25.3899 4.4278 3.3520 28.1763 28.3622 39.9722 18.3115 6.6731 42.3206 1.0911 17.3685 31.2315 9.7331 37.8279 3.9397 0.8229 8.2948 33.0749 25.0398 11.2943 11.0291 16 8 8 7 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 1 1 -0.02 -0.07 -0.03 -0.05 -0.05 -0.02 -0.01 -0.07 -0.05 0.00 -0.10 0.01 0.09 0.03 0.03 0.13 0.00 0.06 0.19 0.03 0.10 0.02 0.16 -0.04 -0.03 -0.06 -0.06 -0.03 -0.01 0.00 -0.04 0.01 0.00 -0.06 0.10 0.11 -0.04 -0.05 -0.11 -0.07 0.13 0.13 -0.05 -0.02 -0.09 -0.06 0.07 0.02 -0.07 -0.13 -0.05 0.17 -0.08 0.10 0.18 0.08 0.09 0.07 -0.01 0.03 0.15 0.06 0.07 0.25 -0.07 0.14 0.26 0.13 0.13 -0.06 0.15 -0.08 0.09 0.24 -0.02 -0.01 0.17 -0.06 -0.02 -0.09 -0.11 -0.03 0.02 0.05 -0.06 0.15 0.19 -0.02 -0.12 -0.20 -0.08 0.20 0.22 -0.04 -0.07 -0.18 -0.07 0.09 0.03 -0.01 -0.06 0.04 -0.01 -0.10 0.03 -0.01 -0.04 0.07 -0.02 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