Gaussian 09 GINC-KIMIK2023 CBGUSER 000264539 EM64L-G09RevD.01 26-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 264.2189999999998 0 1 AuxInfo=1/0/N:13,14,15,18,19,12,11,9,10,16,17,8,4,7,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CC3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s4s7;s1s11;s8;s8;s8;s2s6s9;s3s5s6;s5;s6;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19529.inp" -scrdir="/scratch/" chk=000264539.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 000264539 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 32 16 16 14 14 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 8 12 16 17 9 11 22 10 17 18 16 17 19 10 11 13 14 15 10 16 12 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.8677 1.8111 1.2139 1.2164 1.4055 1.3898 1.0102 1.3915 1.4316 1.4828 1.4412 1.4265 1.4896 1.3903 1.3807 1.5193 1.5229 1.5175 1.4229 1.4433 1.4767 1.114 1.1149 1.0985 1.0991 1.0973 1.0988 1.0989 1.0989 1.0988 1.099 1.098 1.1072 1.1044 1.1047 1.1066 1.1037 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 9 9 11 10 10 17 16 16 17 10 1 1 1 13 13 14 4 4 10 5 5 7 4 4 7 1 1 1 11 11 20 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 6 3 3 5 5 5 5 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 11 22 22 17 18 18 17 19 19 11 13 14 15 14 15 15 10 16 16 7 9 9 7 12 12 11 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 9 9 5 6 6 32 33 34 33 34 34 35 36 37 36 37 37 106.0766 106.7878 124.5051 128.6416 119.7971 120.3577 119.8416 126.3789 118.2514 115.3692 104.9222 108.2169 101.7736 109.0923 112.3725 112.3221 112.4146 105.9082 129.9875 124.1041 128.8715 120.6385 110.4899 111.8904 123.9967 124.1069 109.3575 112.0242 107.5366 111.0165 111.267 105.552 112.3407 110.996 112.6319 106.7179 107.3438 106.4395 112.6027 112.6566 110.7453 107.2855 106.553 106.6182 112.7657 111.0749 112.5723 106.3274 107.133 106.5557 120.2358 128.0386 111.7254 120.4297 122.2149 117.3551 110.1032 110.2097 110.239 108.9491 108.9374 108.3609 109.8961 110.388 110.3957 108.9344 108.8932 108.2898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 12 12 12 8 8 8 11 11 22 22 9 9 22 22 17 17 18 18 10 10 18 18 10 10 10 17 17 17 17 17 19 19 16 16 19 19 16 16 16 17 17 17 11 11 10 10 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 14 4 4 16 16 4 4 10 10 4 4 4 7 7 7 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 10 10 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 12 12 13 14 15 11 20 21 10 16 10 16 7 12 7 12 7 9 7 9 3 6 3 6 32 33 34 32 33 34 2 9 2 9 3 5 3 5 35 36 37 35 36 37 5 9 4 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 7 5 7 2 6 2 6 1 20 21 1 20 21 62.0693 -179.3811 -60.4134 84.9181 -38.5975 -154.1376 -0.3823 179.7713 -177.6568 2.4968 0.2841 179.4188 177.4084 -3.457 -179.9695 0.1314 -0.6643 179.4366 179.8744 -0.315 0.5656 -179.6238 -179.1186 60.6683 -58.9014 0.1862 -120.0268 120.4035 -179.8654 -0.0185 0.4093 -179.7439 -179.9272 0.2658 -0.1949 179.998 -0.6317 -120.8076 119.4978 179.613 59.4372 -60.2574 179.8998 -0.1929 -0.0577 -179.1912 54.2681 173.664 -67.099 -57.3096 62.0863 -178.6766 174.757 -65.8472 53.3899 61.4212 -60.0821 -179.3899 176.9597 55.4564 -63.8514 -55.1557 -176.6589 64.0333 67.1015 -173.6596 -54.2598 -52.8803 66.3586 -174.2416 179.2085 -61.5526 57.8472 -179.7195 0.3644 0.1384 -179.7778 -0.5346 179.6334 179.6438 -0.1882 35.4275 159.5364 -83.222 -145.5423 -21.4333 95.8082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10412 LenP2D= 32884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.24D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00267 0.00464 0.00507 0.00515 0.00573 0.00599 0.00995 0.01162 0.01266 0.01393 0.01432 0.01525 0.01577 0.01726 0.01742 0.03318 0.04237 0.04354 0.04616 0.04750 0.05506 0.05518 0.05547 0.05771 0.05780 0.05809 0.05885 0.06375 0.06640 0.07323 0.07382 0.07405 0.07581 0.07597 0.11482 0.13961 0.14310 0.15358 0.15776 0.15988 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16022 0.16037 0.16050 0.16074 0.16382 0.16476 0.16757 0.17013 0.19642 0.22302 0.23448 0.24389 0.24694 0.24784 0.25000 0.25004 0.25027 0.25125 0.25797 0.26715 0.29187 0.29840 0.30207 0.30670 0.31864 0.32104 0.32272 0.32925 0.32988 0.33156 0.33201 0.33274 0.33290 0.33794 0.33805 0.33813 0.33815 0.33831 0.33918 0.33947 0.33989 0.34051 0.34329 0.34680 0.35856 0.37049 0.38232 0.39013 0.40172 0.41463 0.42656 0.45252 0.46060 0.46655 0.48367 0.50497 0.81578 0.97977 RFO step: Lambda=-4.29688451D-08. 1 2 3 0.00194331 0.00000173 0.00000000 0.00000087 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.68570 3.57263 2.39829 2.38877 2.63976 2.61239 1.93207 2.61960 2.67868 2.78825 2.72482 2.69382 2.79902 2.62880 2.58014 2.91355 2.91983 2.91377 2.65310 2.71753 2.83381 2.08118 2.08820 2.08508 2.09305 2.08807 2.08698 2.08754 2.09068 2.08738 2.09360 2.08631 2.07787 2.08432 2.08412 2.07834 2.08288 2.08288 1.80681 1.87808 2.21999 2.18257 2.08825 2.10522 2.08972 2.21832 2.05310 2.01176 1.81840 1.90431 1.79523 1.93137 1.93722 1.94832 1.94151 1.82975 2.28877 2.16458 2.21306 2.12209 1.94799 1.95052 2.15524 2.17657 1.99033 1.92897 1.81623 1.91474 1.93459 1.87379 1.93921 1.91177 1.95448 1.89224 1.89290 1.87099 1.94447 1.94401 1.90731 1.89381 1.88672 1.88574 1.95488 1.90648 1.94556 1.87623 1.89303 1.88512 2.13822 2.20888 1.93608 2.13039 2.11583 2.03697 1.87769 1.92179 1.92056 1.92356 1.92442 1.89598 1.87175 1.92137 1.92137 1.93040 1.93023 1.88904 1.12964 -3.09571 -1.02060 1.48117 -0.68545 -2.69211 -0.00787 3.11919 -3.07540 0.05167 0.00508 3.10431 3.07460 -0.10934 3.12750 -0.00395 -0.01573 3.13600 3.13971 -0.00316 -0.00026 3.14006 -3.13032 1.05616 -1.03329 0.00963 -2.08708 2.10666 -3.13560 0.00500 0.00454 -3.13804 -3.14045 0.00240 0.00256 -3.13777 -0.00344 -2.10458 2.09749 3.13687 1.03573 -1.04538 -3.13760 -0.00530 0.00007 -3.09855 0.97617 3.06633 -1.14356 -0.99009 1.10008 -3.10982 3.11628 -1.07674 0.99654 1.07892 -1.03836 -3.12056 3.11342 0.99614 -1.08606 -0.98910 -3.10639 1.09460 1.12373 -3.08285 -1.00099 -1.00082 1.07579 -3.12554 3.10794 -1.09864 0.98323 3.14117 0.00831 0.01278 -3.12008 0.00347 -3.13709 3.12812 -0.01244 0.47405 2.64829 -1.56856 -2.71540 -0.54116 1.52518 0.00002 0.00006 -0.00002 -0.00005 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 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0.00002 0.00006 0.00005 -0.00003 0.00014 -0.00005 -0.00004 -0.00004 0.00002 0.00004 0.00001 0.00005 -0.00001 -0.00003 -0.00007 0.00001 0.00009 0.00005 -0.00008 -0.00003 -0.00004 0.00006 -0.00005 -0.00001 0.00001 0.00003 -0.00004 0.00000 -0.00005 0.00006 0.00006 -0.00008 0.00001 -0.00001 0.00004 0.00001 -0.00004 0.00000 0.00000 0.00188 0.00185 0.00194 0.00055 0.00060 0.00058 -0.00020 -0.00046 0.00033 0.00007 0.00016 0.00015 -0.00034 -0.00035 -0.00024 -0.00009 -0.00038 -0.00023 -0.00004 -0.00008 0.00010 0.00006 -0.00113 -0.00119 -0.00120 -0.00127 -0.00133 -0.00134 0.00000 0.00009 -0.00006 0.00003 0.00003 0.00007 0.00009 0.00014 0.00017 0.00020 0.00017 0.00011 0.00015 0.00011 0.00006 -0.00008 -0.00005 -0.00004 0.00008 0.00011 0.00019 0.00010 0.00012 0.00021 0.00004 0.00006 0.00015 -0.00018 -0.00020 -0.00015 -0.00029 -0.00031 -0.00026 -0.00026 -0.00028 -0.00023 -0.00046 -0.00050 -0.00046 -0.00033 -0.00037 -0.00033 -0.00037 -0.00040 -0.00036 0.00005 0.00018 0.00029 0.00042 0.00013 0.00004 -0.00017 -0.00027 -0.00112 -0.00121 -0.00110 -0.00113 -0.00123 -0.00112 3.68576 3.57289 2.39827 2.38875 2.63970 2.61239 1.93212 2.61962 2.67868 2.78827 2.72473 2.69386 2.79905 2.62873 2.58014 2.91353 2.91973 2.91366 2.65309 2.71758 2.83384 2.08118 2.08816 2.08510 2.09309 2.08810 2.08700 2.08757 2.09072 2.08742 2.09364 2.08635 2.07786 2.08430 2.08414 2.07834 2.08287 2.08287 1.80676 1.87806 2.22011 2.18243 2.08827 2.10518 2.08974 2.21837 2.05306 2.01175 1.81841 1.90419 1.79528 1.93140 1.93722 1.94831 1.94155 1.82978 2.28873 2.16458 2.21310 2.12208 1.94797 1.95052 2.15519 2.17663 1.99030 1.92890 1.81621 1.91476 1.93465 1.87384 1.93918 1.91191 1.95442 1.89220 1.89286 1.87101 1.94451 1.94402 1.90736 1.89380 1.88669 1.88567 1.95488 1.90657 1.94561 1.87615 1.89300 1.88508 2.13828 2.20883 1.93607 2.13040 2.11586 2.03693 1.87770 1.92174 1.92062 1.92363 1.92433 1.89599 1.87174 1.92141 1.92138 1.93036 1.93023 1.88904 1.13152 -3.09386 -1.01865 1.48172 -0.68484 -2.69153 -0.00807 3.11873 -3.07507 0.05174 0.00524 3.10446 3.07426 -0.10970 3.12726 -0.00404 -0.01611 3.13578 3.13968 -0.00324 -0.00015 3.14012 -3.13145 1.05497 -1.03449 0.00836 -2.08840 2.10532 -3.13560 0.00509 0.00448 -3.13801 -3.14043 0.00247 0.00265 -3.13764 -0.00328 -2.10438 2.09766 3.13698 1.03588 -1.04527 -3.13755 -0.00539 0.00003 -3.09858 0.97625 3.06644 -1.14337 -0.98999 1.10020 -3.10961 3.11632 -1.07668 0.99669 1.07875 -1.03856 -3.12071 3.11314 0.99583 -1.08632 -0.98936 -3.10666 1.09437 1.12326 -3.08335 -1.00145 -1.00116 1.07542 -3.12586 3.10757 -1.09904 0.98286 3.14122 0.00849 0.01306 -3.11966 0.00360 -3.13705 3.12794 -0.01271 0.47293 2.64708 -1.56966 -2.71653 -0.54238 1.52406 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000011 0.008165 0.001943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.190073e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 13 14 14 14 15 15 15 18 18 18 19 19 19 8 12 16 17 9 11 22 10 17 18 16 17 19 10 11 13 14 15 10 16 12 20 21 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.9504 1.8906 1.2691 1.2641 1.3969 1.3824 1.0224 1.3862 1.4175 1.4755 1.4419 1.4255 1.4812 1.3911 1.3654 1.5418 1.5451 1.5419 1.404 1.4381 1.4996 1.1013 1.105 1.1034 1.1076 1.105 1.1044 1.1047 1.1063 1.1046 1.1079 1.104 1.0996 1.103 1.1029 1.0998 1.1022 1.1022 -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 = 0.0001|-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 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 A62 A63 A64 A65 A66 A67 A68 8 9 9 11 10 10 17 16 16 17 10 1 1 1 13 13 14 4 4 10 5 5 7 4 4 7 1 1 1 11 11 20 8 8 8 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 2 2 6 3 3 5 5 5 5 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 11 22 22 17 18 18 17 19 19 11 13 14 15 14 15 15 10 16 16 7 9 9 7 12 12 11 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 9 9 5 6 6 32 33 34 33 34 34 35 36 37 36 37 37 103.5229 107.6061 127.1959 125.0522 119.6479 120.6199 119.7321 127.1005 117.6341 115.2654 104.1865 109.1087 102.8593 110.6594 110.9943 111.6304 111.2401 104.8367 131.1366 124.0214 126.7991 121.587 111.6117 111.7568 123.4864 124.7084 114.0376 110.5216 104.0624 109.7066 110.8438 107.3602 111.1084 109.5364 111.9833 108.4176 108.4554 107.1997 111.41 111.3836 109.2806 108.5072 108.1008 108.0447 112.0061 109.2332 111.4726 107.5003 108.4627 108.0094 122.5108 126.5598 110.9294 122.0623 121.2279 116.7097 107.584 110.1103 110.0402 110.212 110.261 108.6316 107.2433 110.0863 110.0864 110.604 110.594 108.2338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 12 8 8 8 11 11 22 22 9 9 22 22 17 17 18 18 10 10 18 18 10 10 10 17 17 17 17 17 19 19 16 16 19 19 16 16 16 17 17 17 11 11 10 10 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 14 4 4 16 16 4 4 10 10 4 4 4 7 7 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 8 8 8 12 12 12 9 9 9 9 11 11 11 11 10 10 10 10 17 17 17 17 18 18 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 19 19 10 10 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 16 16 16 16 12 12 12 12 12 13 14 15 11 20 21 10 16 10 16 7 12 7 12 7 9 7 9 3 6 3 6 32 33 34 32 33 34 2 9 2 9 3 5 3 5 35 36 37 35 36 37 5 9 4 12 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 5 7 5 7 2 6 2 6 1 20 21 1 20 64.7236 -177.3712 -58.4759 84.865 -39.2732 -154.2467 -0.4511 178.7166 -176.2074 2.9602 0.2909 177.8641 176.1618 -6.265 179.1927 -0.2262 -0.9013 179.6798 179.8922 -0.1808 -0.0146 179.9123 -179.3542 60.5134 -59.2032 0.5517 -119.5806 120.7028 -179.6568 0.2865 0.2603 -179.7964 -179.9348 0.1376 0.1464 -179.7812 -0.1973 -120.5837 120.1771 179.7296 59.3432 -59.896 -179.7714 -0.3038 0.0042 -177.5336 55.9304 175.688 -65.5214 -56.7279 63.0298 -178.1796 178.5496 -61.6928 57.0978 61.8178 -59.4937 -178.7949 178.386 57.0745 -62.2267 -56.6713 -177.9828 62.716 64.3848 -176.6345 -57.3524 -57.3428 61.6379 -179.08 178.0719 -62.9473 56.3348 179.9759 0.4764 0.7322 -178.7673 0.1986 -179.7418 179.2278 -0.7126 27.161 151.7359 -89.8716 -155.581 -31.0061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2189999999998 AuxInfo=1/0/N:13,14,15,18,19,12,11,9,10,16,17,8,4,7,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CC3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s4s7;s1s11;s8;s8;s8;s2s6s9;s3s5s6;s5;s6;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.764693 0.000000 8.201347 4.621010 0.000000 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1.17441 0.81390 0.78657 0.18073 0.85804 0.86381 0.81968 0.12314 0.12135 0.11588 1.17439 0.81436 0.78620 0.14991 0.85785 0.83164 0.83704 0.07756 0.14092 0.12476 1.17424 0.81438 0.73384 0.71049 0.98498 0.84415 0.85947 0.20644 0.13457 0.15612 1.17424 0.81437 0.73367 0.70341 0.83478 0.87828 0.97323 0.12033 0.16356 0.20941 0.49922 0.21864 0.49915 0.20923 0.48202 0.17892 0.51064 0.24766 0.51140 0.26658 0.51484 0.26433 0.51080 0.25233 0.51061 0.24989 0.51092 0.26633 0.51273 0.24374 0.51201 0.26710 0.51138 0.25517 0.50061 0.22842 0.50928 0.24692 0.50888 0.24525 0.50136 0.22927 0.50843 0.24276 0.50844 0.24244 3.9604 -1.0404 0.9382 4.2009 -118.4332 -119.9766 -123.9342 1.3492 6.4406 4.0725 2.3482 0.8048 -3.1529 1.3492 6.4406 4.0725 -117.9813 30.3628 90.0122 -70.3602 36.4295 20.8320 -59.5187 -5.5518 38.1796 2.0035 -7123.4682 -1230.8087 -1042.8154 133.6048 570.8955 172.1320 188.8510 273.3337 178.9314 -1297.5321 -1448.2067 -378.6012 39.8057 42.6494 95.0902 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2189999999998 AuxInfo=1/0/N:13,14,15,18,19,12,11,9,10,16,17,8,4,7,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CC3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s4s7;s1s11;s8;s8;s8;s2s6s9;s3s5s6;s5;s6;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.858765 0.000000 8.435324 4.722974 0.000000 3.156524 3.113153 5.445652 0.000000 6.307470 4.203093 2.347246 3.549059 0.000000 6.855624 2.378411 2.344867 3.742098 2.420291 0.000000 4.129771 4.729437 4.822702 2.274759 2.483354 4.125469 0.000000 1.950386 6.525007 8.759971 4.077135 6.705323 7.341908 4.686521 0.000000 4.519927 2.419278 4.086743 1.396901 2.435482 2.372448 2.311910 5.199249 0.000000 4.937828 3.693660 3.588419 2.219643 1.386233 2.744807 1.391099 5.470229 1.403959 0.000000 2.851772 4.410965 5.757581 1.382418 3.529389 4.532802 1.365353 3.708547 2.242903 2.174930 0.000000 1.890554 5.646223 7.222885 2.539177 4.943684 6.018357 2.538624 3.017057 3.687046 3.635250 1.499589 0.000000 2.854805 7.815707 9.463041 5.115644 7.296499 8.334929 5.112229 1.541786 6.183594 6.143840 4.370567 3.407047 0.000000 2.744585 7.100685 9.904736 5.077548 7.977899 8.280399 6.088586 1.545108 6.225878 6.729815 5.001948 4.320576 2.543904 0.000000 2.881577 5.703249 7.626702 3.615747 5.743739 6.294932 4.132807 1.541900 4.414212 4.654021 3.419350 3.363016 2.550916 2.547742 0.000000 5.643992 1.269123 3.699124 2.581153 2.934713 1.441910 3.684957 6.260469 1.438052 2.509648 3.658727 5.056568 7.385929 7.090198 5.354665 0.000000 7.198203 3.711509 1.264083 4.183490 1.417496 1.425506 3.746088 7.594912 2.823042 2.423833 4.560347 6.045121 8.361743 8.723960 6.522533 2.567280 0.000000 7.075259 5.678569 2.828086 4.689028 1.475479 3.782872 2.975181 7.358304 3.786102 2.486413 4.285890 5.494914 7.669820 8.753883 6.441986 4.410107 2.502171 0.000000 8.126553 2.821417 2.725339 5.047457 3.748577 1.481178 5.606626 8.580579 3.746259 4.224769 5.963008 7.430700 9.658212 9.387032 7.481055 2.500838 2.455263 4.957367 0.000000 2.499376 6.471027 7.508483 3.383247 5.176797 6.577472 2.711796 3.016488 4.352258 4.002328 2.139029 1.101311 2.914190 4.469220 3.364215 5.765324 6.407102 5.465222 8.028124 0.000000 2.410497 6.077579 7.651727 3.072819 5.394855 6.474554 3.057873 3.904536 4.188597 4.131688 2.156177 1.105025 4.182180 5.066507 4.431087 5.519967 6.493541 5.892930 7.869975 1.777697 0.000000 2.809691 3.085531 6.250595 1.022408 4.506473 4.320359 3.248944 3.872934 2.173354 3.217003 2.140067 2.829633 5.105615 4.601726 3.601583 2.973578 4.989348 5.697857 5.466219 3.791324 3.300755 0.000000 2.995777 8.495389 10.328339 5.714358 8.104955 9.140790 5.793733 2.195414 6.895825 6.897222 4.953210 3.743638 1.103376 2.779368 3.514458 8.122416 9.198556 8.470942 10.476612 3.304957 4.276653 5.610353 0.000000 3.850747 8.422142 9.926498 5.908601 7.854124 8.881497 5.837991 2.178527 6.867083 6.795794 5.220470 4.416955 1.107595 2.807950 2.806803 7.998822 8.880765 8.171653 10.158552 3.859904 5.250777 5.910176 1.793439 0.000000 3.099941 7.741237 8.878526 4.888731 6.655222 7.968061 4.426993 2.207597 5.848742 5.577305 3.907878 2.983464 1.104959 3.518577 2.806817 7.146190 7.825534 6.866526 9.354566 2.200528 3.755070 5.090704 1.791725 1.780867 0.000000 2.915744 6.434296 9.660757 4.807991 7.876204 7.857174 6.188978 2.202912 5.913277 6.629108 5.035609 4.580874 3.512989 1.104384 2.789817 6.597761 8.467183 8.810309 8.854112 4.954353 5.302373 4.170261 3.796423 3.823373 4.379284 0.000000 2.891648 7.836680 10.738336 5.680405 8.729149 9.090897 6.678941 2.202803 6.934461 7.428934 5.523683 4.598228 2.787793 1.104680 3.515785 7.852280 9.532224 9.472512 10.225074 4.745244 5.151853 5.152215 2.566711 3.156884 3.806912 1.792900 0.000000 3.764735 7.751620 10.365349 5.877937 8.511463 8.835381 6.732853 2.177204 6.910763 7.347128 5.774224 5.170877 2.797677 1.106338 2.806425 7.725305 9.237171 9.225816 9.901508 5.162873 5.994605 5.472168 3.135549 2.606414 3.818922 1.789654 1.789257 0.000000 3.123075 5.537416 6.832932 3.236395 4.853179 5.737342 3.212475 2.207706 3.872105 3.824365 2.770020 2.929887 2.808928 3.521216 1.104595 4.954995 5.761971 5.422879 7.020240 2.780370 4.034568 3.533650 3.822753 3.161604 2.612248 3.808547 4.380218 3.826248 0.000000 3.869112 6.464811 8.156872 4.641757 6.406215 6.959838 4.984668 2.174928 5.293982 5.456672 4.437403 4.381596 2.801869 2.807507 1.107887 6.130187 7.137961 7.008088 8.070621 4.216127 5.454465 4.643349 3.815449 2.601897 3.154817 3.153540 3.823916 2.611478 1.784248 0.000000 3.049893 4.832208 7.281232 3.210669 5.576496 5.703438 4.259228 2.200593 3.939930 4.483825 3.453239 3.685642 3.517994 2.787143 1.104028 4.662505 6.149553 6.493526 6.778170 3.978561 4.697147 3.021616 4.369303 3.820769 3.825636 2.573404 3.803286 3.146647 1.792041 1.789586 0.000000 8.118125 6.102141 2.311274 5.585120 2.089576 3.935672 4.043360 8.362288 4.525016 3.367688 5.320304 6.575318 8.701527 9.726293 7.360037 4.865054 2.517323 1.099563 4.846356 6.561658 6.962684 6.568507 9.531592 9.154250 7.907974 9.738798 10.483913 10.162092 6.362035 7.863642 7.350875 0.000000 6.890443 6.143994 3.579394 4.853920 2.124309 4.408738 2.959785 6.911175 4.128194 2.799481 4.275412 5.348375 7.081414 8.339331 5.948374 4.895800 3.223101 1.102973 5.617769 5.129234 5.883020 5.851980 7.933748 7.476375 6.243380 8.497585 9.084607 8.709929 4.885722 6.391233 6.141936 1.806547 0.000000 7.051224 6.145524 3.590248 4.840442 2.123351 4.413085 2.952316 7.540661 4.118030 2.789599 4.264703 5.321175 7.752079 8.982315 6.822320 4.894889 3.228951 1.102871 5.626742 5.276156 5.529143 5.854691 8.445337 8.351326 6.883940 9.091716 9.596768 9.535358 5.788740 7.478992 6.943944 1.807001 1.791684 0.000000 8.000735 2.272452 3.803540 5.039271 4.508991 2.090272 6.024778 8.505519 3.904652 4.701158 6.141302 7.540449 9.707837 9.153223 7.467794 2.486376 3.362814 5.834379 1.099808 8.240327 7.970900 5.253763 10.485790 10.220759 9.520940 8.510320 9.969972 9.688886 7.157717 8.075642 6.644627 5.840427 6.451072 6.459746 0.000000 8.683581 3.580651 2.688379 5.687188 4.063775 2.128409 6.070320 8.913203 4.374421 4.701612 6.523513 7.999744 9.950986 9.714768 7.681498 3.231466 2.732084 5.117780 1.102212 8.497595 8.542445 6.137251 10.840796 10.345118 9.643943 9.207440 10.622868 10.119913 7.212615 8.136662 7.004357 4.869644 5.652014 5.938275 1.810422 0.000000 8.823187 3.578868 2.694048 5.684360 4.068708 2.128410 6.077847 9.419816 4.370866 4.703933 6.527780 7.994466 10.450600 10.281010 8.384540 3.228962 2.736148 5.124671 1.102212 8.600460 8.316669 6.147691 11.233299 11.004977 10.082884 9.765975 11.074195 10.846734 7.861177 9.023288 7.723448 4.873595 5.936543 5.671043 1.810313 1.786057 0.000000 0.6941567 0.1693209 0.1529301 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= 226 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10349 LenP2D= 32552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.27D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1234.01639933824 -1233.72624154328 0.290157794960 -1234.32744949524 -0.601207951957 -1234.39823868573 -0.070789190494 -1234.46943230754 -0.071193621807 -1234.48045340250 -0.011021094962 -1234.48221025546 -0.001756852956 -1234.48232434336 -0.000114087904 -1234.48235343099 -0.000029087631 -1234.48235342918 0.000000001813 -1234.48235197402 0.000001455159 -1234.48235422256 -0.000002248537 -1234.48235428025 -0.000000057690 -1234.48235435438 -0.000000074136 -1234.48235436025 -0.000000005864 -1234.48235436076 -0.000000000513 -1234.48235436078 -0.000000000022 -1234.48235436081 -0.000000000026 -1234.48235436 18 1.230059480632e+03 -6.130422497381e+03 2.048693823207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55813480e+00 -4.09331630e-01 3.69126743e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 8 8 7 7 7 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 1 0.019724555 0.008085770 -0.040220600 0.010601169 0.056848227 -0.055788366 -0.057763458 -0.001187768 0.033714853 -0.017499182 -0.012069855 0.017370846 0.005255999 -0.002240335 -0.001390743 -0.002405096 -0.004314232 0.004797939 0.004050044 0.003231806 -0.005697684 -0.001440885 -0.001820247 0.002413684 -0.002172063 -0.008479060 0.007560373 0.002103547 0.014752023 -0.014964369 -0.023962347 -0.003994273 0.012496126 -0.004048102 -0.023512814 0.005649256 0.009961090 -0.005344480 0.007771796 0.009255616 0.010602956 0.000538465 -0.007986832 0.006669750 0.011689765 -0.006056986 -0.047506707 0.045484938 0.050155997 -0.001006405 -0.027075434 -0.001680366 -0.000634448 0.001445857 -0.000205267 0.001544221 -0.001088011 -0.005090435 0.005138193 -0.004138924 0.001710823 0.005350978 0.002720180 0.008179003 0.003870453 -0.005692519 0.002017135 0.000267568 -0.004288616 0.001113440 0.003372581 0.005243191 -0.004276946 -0.003048500 0.001443231 -0.004372447 0.001455999 -0.001881506 0.001826398 -0.003810209 -0.002478237 0.001153271 0.000840334 0.005765655 -0.001316701 -0.004355181 0.000210741 0.004162973 0.001944260 0.004876764 -0.000864263 0.002635684 -0.004171445 0.003622628 0.003581472 -0.005028559 0.000369611 0.000487141 -0.001067418 0.000674348 0.001186937 -0.000695871 0.003939112 -0.005670894 0.002706550 0.000418588 -0.001812811 0.000466160 0.000846028 -0.001058136 0.001301935 0.057763458 0.014916088 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1234.50115723435 -1234.50116932914 -0.000012094788 -1234.50116926097 0.000000068163 -1234.50116937105 -0.000000110078 -1234.50116938540 -0.000000014345 -1234.50116939058 -0.000000005185 -1234.50116939074 -0.000000000159 -1234.50116939075 -0.000000000011 -1234.50116939075 0.000000000000 -1234.50116939 9 1.229479933751e+03 -6.087496595517e+03 2.027474108417e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.089711 -18.747064 -18.744714 -14.075312 -14.068488 -14.059635 -14.014292 -10.041635 -10.021228 -9.994976 -9.987822 -9.963055 -9.958077 -9.953969 -9.933539 -9.922617 -9.903107 -9.903089 -9.901904 -7.690447 -5.714021 -5.708887 -5.699598 -0.986930 -0.966112 -0.952606 -0.895163 -0.858898 -0.824192 -0.772655 -0.744750 -0.706234 -0.667413 -0.652963 -0.637331 -0.636244 -0.616677 -0.602478 -0.580171 -0.570356 -0.528444 -0.502889 -0.490354 -0.469065 -0.453721 -0.436340 -0.433394 -0.419553 -0.410320 -0.408449 -0.406532 -0.404689 -0.401590 -0.384415 -0.380246 -0.368349 -0.363503 -0.357880 -0.354258 -0.347482 -0.343949 -0.343326 -0.336527 -0.327825 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0.868903 0.883701 0.891739 0.911252 0.922915 0.932840 0.941394 0.957567 0.965090 0.992903 1.005059 1.036569 1.045946 1.062030 1.066648 1.068802 1.082015 1.084859 1.103580 1.121995 1.127837 1.147142 1.151242 1.159981 1.191187 1.196187 1.226406 1.249565 1.262780 1.267775 1.278877 1.305448 1.423154 1.436920 1.471645 1.529790 1.677451 1.708717 5.160186 5.174042 5.289227 7.447398 22.337739 22.393839 22.461196 22.464552 22.551133 22.558410 22.579968 22.605179 22.617714 22.625797 22.643500 22.692415 31.465073 31.483754 31.498553 31.556861 41.550672 41.560483 191.689591 121.096184 29.117634 29.117529 22.043757 22.044950 22.045809 22.046589 15.959011 15.956326 15.955627 15.952811 15.961957 15.951515 15.956075 15.957105 15.956994 15.955986 15.956988 15.956354 18.393119 17.452878 17.461058 17.472877 2.098030 2.002591 2.488870 2.200812 2.187498 2.119222 1.511396 1.607628 1.647138 1.761680 1.722486 1.361608 1.349975 1.983388 1.722875 1.777873 1.659026 1.560062 1.605924 1.608755 1.590058 1.151996 1.533346 1.200667 1.119712 1.606909 1.026801 1.191262 1.226234 1.426631 1.149917 1.893068 2.020675 1.111002 1.048578 1.461808 1.285921 1.662746 1.499353 1.087133 1.473834 1.241741 1.366877 1.645722 1.716024 1.975321 1.711419 2.325341 2.040596 2.429033 1.897158 1.877115 2.012394 2.198115 2.136206 1.984999 2.112492 1.402449 1.715268 1.550212 2.122237 1.264280 1.569371 1.364551 1.188258 1.246815 1.217692 1.531178 1.204982 1.734540 1.507380 1.394664 0.985993 1.192316 1.251953 1.634646 1.480256 0.954234 1.730976 1.343479 0.943501 1.436176 1.386534 1.621900 1.253350 1.468960 1.529570 1.756239 1.554626 1.322364 1.548334 1.868046 1.510997 1.607958 1.338423 1.275663 1.364594 1.912854 1.723765 1.718334 2.200145 1.614609 1.985618 1.919544 2.001275 1.467502 2.111940 2.138917 1.983278 1.113258 1.783068 2.224134 2.293979 2.114247 1.843425 2.187633 2.431894 2.038689 2.257973 2.565390 2.640745 2.304326 2.044063 2.370574 2.269371 2.109391 2.180024 2.281405 3.503674 2.368984 2.550420 2.330847 2.238591 2.147892 2.341064 2.248985 2.416158 2.313001 2.373747 2.372727 2.328874 2.633496 2.652609 2.669431 2.743856 2.759259 2.694020 2.893322 2.900519 2.832063 2.881184 3.021525 2.995481 2.670233 2.819841 3.009708 3.043795 2.975793 2.771517 2.882119 2.649321 2.721576 2.661002 2.647321 2.580167 2.849450 2.729387 2.543999 2.784302 2.612836 2.772312 2.731973 2.707027 2.857637 2.868446 2.767170 2.812770 3.020293 2.741913 2.688411 2.923811 2.861645 3.846983 4.046254 4.012982 4.225286 5.190189 5.199867 13.894273 13.839917 13.868045 29.735440 57.402617 57.402480 57.407148 57.416037 57.393141 57.397439 57.396766 57.387388 57.398250 57.391088 57.376540 57.394920 80.073576 80.072797 80.072721 80.069000 105.844511 105.843026 495.238954 1.229479933751D+03 PT4967.200S 2018-02-26T18:44:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O N N N 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 H 0.180177 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1.26278 1.26778 1.27888 1.30545 1.42315 1.43692 1.47165 1.52979 1.67745 1.70872 5.16019 5.17404 5.28923 7.44740 22.33774 22.39384 22.46120 22.46455 22.55113 22.55841 22.57997 22.60518 22.61771 22.62580 22.64350 22.69242 31.46507 31.48375 31.49855 31.55686 41.55067 41.56048 191.68959 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08971 -18.74706 -18.74471 -14.07531 -14.06849 -14.05964 -14.01429 -10.04164 -10.02123 -9.99498 -9.98782 -9.96306 -9.95808 -9.95397 -9.93354 -9.92262 -9.90311 -9.90309 -9.90190 -7.69045 -5.71402 -5.70889 -5.69960 -0.98693 -0.96611 -0.95261 -0.89516 -0.85890 -0.82419 -0.77265 -0.74475 -0.70623 -0.66741 -0.65296 -0.63733 -0.63624 -0.61668 -0.60248 -0.58017 -0.57036 -0.52844 -0.50289 -0.49035 -0.46906 -0.45372 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74107 1.22731 0.97834 1.00790 1.06873 0.88014 1.80037 1.79911 1.79497 0.21116 0.21119 0.21230 0.71713 0.70367 0.64439 0.70133 0.61050 0.56033 1.13253 0.85917 0.97297 0.86596 1.26356 1.06106 1.04880 0.44155 0.29217 0.32710 1.13251 0.85919 0.97192 0.85981 1.05394 1.22394 1.10479 0.26636 0.42632 0.36929 1.15916 0.83103 0.83295 0.74377 0.99992 1.04071 1.07856 0.15834 0.22037 0.32115 1.15913 0.83109 0.82137 0.70637 0.98947 1.03312 1.08055 0.08107 0.19250 0.26807 1.15926 0.83099 0.82734 0.71866 0.99396 1.01444 1.05577 0.14860 0.20644 0.26515 1.15978 0.83027 0.88476 0.76697 0.88973 1.05079 0.97648 -0.03882 0.29676 0.25516 1.17456 0.81403 0.72069 0.63265 0.85665 0.85394 0.78477 0.07092 0.07034 0.07887 1.17413 0.81407 0.74615 0.31833 0.83402 0.92780 0.89585 -0.00875 0.05479 0.12333 1.17425 0.81405 0.76440 0.31833 0.85005 0.88619 0.86685 -0.03472 0.14328 0.14770 1.17442 0.81410 0.77599 0.27636 0.90571 0.81218 0.81822 -0.12678 0.13085 0.15825 1.17424 0.81419 0.70576 0.86978 0.83861 0.87997 0.95696 0.12231 0.17548 0.25527 1.17427 0.81430 0.72529 0.67907 0.90429 0.89285 0.90554 0.19041 0.16908 0.18503 1.17425 0.81430 0.72401 0.69956 0.89805 0.88675 0.92105 0.17741 0.16132 0.21446 1.17426 0.81428 0.72463 0.68799 0.89267 0.91405 0.89809 0.15582 0.20154 0.17603 1.17447 0.81394 0.78357 0.22181 0.84651 0.85835 0.80424 0.12943 0.11556 0.12243 1.17443 0.81438 0.78557 0.16225 0.85356 0.82581 0.82486 0.06896 0.14861 0.13480 1.17423 0.81436 0.73565 0.70910 0.98977 0.83392 0.87159 0.20125 0.12459 0.16089 1.17424 0.81434 0.73566 0.70194 0.84323 0.87428 0.97487 0.11713 0.15586 0.20757 0.50483 0.21917 0.50325 0.20657 0.47571 0.18287 0.50885 0.25407 0.50786 0.27699 0.51175 0.27101 0.50881 0.25806 0.50865 0.25775 0.50783 0.27535 0.51090 0.25285 0.50791 0.27717 0.50910 0.26308 0.50316 0.22424 0.50940 0.24585 0.50922 0.24412 0.50402 0.22786 0.50853 0.24166 0.50848 0.24092 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O N N N 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 H 0.130041 -0.264866 -0.268082 -0.385949 -0.162753 -0.220614 -0.071885 -0.057420 0.120276 0.069619 0.260713 -0.792570 -0.640128 -0.671170 -0.639340 0.129694 0.206764 -0.615362 -0.599111 0.275995 0.290179 0.341412 0.237084 0.215153 0.217246 0.233138 0.233603 0.216822 0.236256 0.214915 0.227821 0.272598 0.244745 0.246655 0.268115 0.249805 0.250601 0.00000 1.79959352e+00 -4.46958477e-01 4.71764366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5741 -1.1361 1.1991 4.8632 -118.9944 -121.3187 -124.9489 2.5267 7.1542 4.4605 2.7596 0.4353 -3.1949 2.5267 7.1542 4.4605 -84.6506 30.6325 90.8069 -68.4230 43.9418 19.9195 -57.7775 -2.0042 39.8729 -0.8003 -7521.5809 -1307.1324 -990.8732 106.1752 607.3685 146.5347 192.8191 307.2392 177.4468 -1380.4901 -1494.0376 -382.4799 41.7128 52.5106 84.4744 0 -1234.5011694 3.552E-9 2.465E-5 2.0516797,0.3236401,-2.3753198,1.878574,5.3190001,3.3162649 C01 [X(C12H18N4O2S1)] 1.7995935 -0.4469585 0.4717644 @ 0.000049884 0.000020052 -0.000039345 0.000009997 -0.000020763 0.000002020 0.000043269 0.000015171 -0.000027018 -0.000061201 0.000001149 -0.000017614 -0.000004215 0.000021459 -0.000000592 0.000060557 0.000007847 -0.000044351 -0.000019234 0.000049425 0.000001999 -0.000015617 0.000017743 -0.000001406 0.000032052 -0.000046665 0.000040029 0.000029258 -0.000018839 -0.000015623 0.000002895 -0.000032171 0.000031844 -0.000052525 -0.000043528 0.000005224 -0.000006888 0.000018324 0.000003873 -0.000030338 -0.000045840 0.000017672 0.000051464 -0.000018296 -0.000023369 -0.000039643 0.000070116 -0.000019794 -0.000088166 -0.000048391 0.000067248 0.000004104 0.000010501 0.000003102 -0.000001542 -0.000006952 0.000003671 -0.000003233 0.000005575 0.000002487 0.000005944 0.000003788 0.000011277 0.000031424 0.000005746 -0.000002394 0.000010697 -0.000007148 -0.000002033 0.000005180 -0.000000268 0.000015791 -0.000006535 -0.000012103 0.000002917 0.000001647 0.000006599 -0.000010549 0.000011644 -0.000006723 -0.000007287 0.000011297 0.000008553 0.000005986 -0.000010695 -0.000008937 0.000005576 -0.000002968 0.000013423 0.000013857 -0.000010959 0.000007930 -0.000005740 0.000001506 0.000004839 0.000001305 -0.000001442 0.000004493 -0.000003249 -0.000012493 0.000000340 0.000007883 0.000000755 0.000005033 -0.000005260 0.000001718 0.000011003 -0.000012037 0.000002400 0.000007514 -0.000006102 264.2189999999998 AuxInfo=1/0/N:13,14,15,18,19,12,11,9,10,16,17,8,4,7,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CC3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s4s7;s1s11;s8;s8;s8;s2s6s9;s3s5s6;s5;s6;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000264539 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.2189999999998 0 1 AuxInfo=1/0/N:13,14,15,18,19,12,11,9,10,16,17,8,4,7,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CC3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s4s7;s1s11;s8;s8;s8;s2s6s9;s3s5s6;s5;s6;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20404.inp" -scrdir="/scratch/" chk=000264539-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 000264539 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 32 16 16 14 14 14 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 1 31.9720718 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000351 0.000072 0.099446 0.028393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.286757e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.0414059500 234 540 234 75 75 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2189999999998 AuxInfo=1/0/N:13,14,15,18,19,12,11,9,10,16,17,8,4,7,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CC3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s4s7;s1s11;s8;s8;s8;s2s6s9;s3s5s6;s5;s6;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.858765 0.000000 8.435324 4.722974 0.000000 3.156525 3.113153 5.445651 0.000000 6.307470 4.203094 2.347246 3.549058 0.000000 6.855624 2.378411 2.344866 3.742098 2.420290 0.000000 4.129772 4.729437 4.822701 2.274759 2.483353 4.125468 0.000000 1.950386 6.525007 8.759971 4.077135 6.705322 7.341907 4.686521 0.000000 4.519927 2.419279 4.086743 1.396900 2.435482 2.372448 2.311909 5.199248 0.000000 4.937828 3.693660 3.588418 2.219643 1.386233 2.744806 1.391098 5.470229 1.403959 0.000000 2.851772 4.410965 5.757581 1.382418 3.529388 4.532801 1.365353 3.708546 2.242903 2.174930 0.000000 1.890554 5.646223 7.222885 2.539178 4.943684 6.018357 2.538625 3.017057 3.687046 3.635251 1.499590 0.000000 2.854805 7.815708 9.463041 5.115645 7.296499 8.334929 5.112229 1.541787 6.183594 6.143840 4.370568 3.407047 0.000000 2.744585 7.100684 9.904735 5.077549 7.977898 8.280399 6.088586 1.545108 6.225877 6.729815 5.001948 4.320576 2.543904 0.000000 2.881577 5.703249 7.626701 3.615748 5.743739 6.294932 4.132807 1.541900 4.414212 4.654021 3.419350 3.363016 2.550916 2.547742 0.000000 5.643992 1.269123 3.699124 2.581153 2.934713 1.441910 3.684957 6.260468 1.438052 2.509647 3.658727 5.056568 7.385929 7.090198 5.354664 0.000000 7.198203 3.711509 1.264084 4.183489 1.417497 1.425505 3.746088 7.594911 2.823042 2.423833 4.560346 6.045121 8.361743 8.723959 6.522533 2.567280 0.000000 7.075260 5.678570 2.828086 4.689028 1.475479 3.782872 2.975181 7.358303 3.786102 2.486413 4.285890 5.494915 7.669820 8.753883 6.441985 4.410107 2.502171 0.000000 8.126553 2.821417 2.725340 5.047457 3.748577 1.481179 5.606626 8.580578 3.746260 4.224770 5.963008 7.430701 9.658213 9.387032 7.481055 2.500838 2.455263 4.957368 0.000000 2.499376 6.471028 7.508483 3.383248 5.176797 6.577472 2.711797 3.016488 4.352258 4.002328 2.139029 1.101312 2.914190 4.469220 3.364215 5.765324 6.407102 5.465222 8.028124 0.000000 2.410498 6.077579 7.651726 3.072819 5.394854 6.474554 3.057873 3.904536 4.188597 4.131688 2.156177 1.105025 4.182181 5.066508 4.431087 5.519967 6.493541 5.892930 7.869976 1.777697 0.000000 2.809691 3.085532 6.250595 1.022408 4.506473 4.320359 3.248944 3.872934 2.173354 3.217003 2.140067 2.829632 5.105616 4.601725 3.601583 2.973579 4.989348 5.697858 5.466219 3.791325 3.300756 0.000000 2.995776 8.495388 10.328338 5.714358 8.104954 9.140789 5.793733 2.195413 6.895824 6.897222 4.953209 3.743637 1.103376 2.779367 3.514457 8.122415 9.198556 8.470942 10.476612 3.304956 4.276652 5.610353 0.000000 3.850747 8.422143 9.926498 5.908602 7.854124 8.881497 5.837991 2.178528 6.867082 6.795794 5.220470 4.416955 1.107594 2.807950 2.806803 7.998822 8.880765 8.171653 10.158552 3.859903 5.250777 5.910176 1.793439 0.000000 3.099941 7.741237 8.878525 4.888731 6.655222 7.968060 4.426993 2.207598 5.848741 5.577305 3.907877 2.983464 1.104959 3.518578 2.806817 7.146189 7.825533 6.866525 9.354566 2.200527 3.755070 5.090704 1.791725 1.780867 0.000000 2.915744 6.434296 9.660756 4.807992 7.876204 7.857173 6.188978 2.202912 5.913277 6.629108 5.035609 4.580873 3.512990 1.104384 2.789818 6.597760 8.467182 8.810309 8.854111 4.954353 5.302373 4.170261 3.796422 3.823374 4.379284 0.000000 2.891648 7.836680 10.738336 5.680405 8.729149 9.090897 6.678942 2.202804 6.934461 7.428934 5.523683 4.598228 2.787794 1.104680 3.515786 7.852281 9.532224 9.472512 10.225075 4.745244 5.151853 5.152215 2.566710 3.156885 3.806912 1.792900 0.000000 3.764735 7.751620 10.365349 5.877937 8.511462 8.835381 6.732854 2.177205 6.910763 7.347128 5.774224 5.170877 2.797677 1.106338 2.806426 7.725305 9.237170 9.225816 9.901509 5.162873 5.994606 5.472168 3.135548 2.606414 3.818923 1.789655 1.789257 0.000000 3.123075 5.537417 6.832932 3.236396 4.853179 5.737342 3.212475 2.207705 3.872105 3.824366 2.770020 2.929887 2.808928 3.521215 1.104594 4.954995 5.761971 5.422879 7.020240 2.780371 4.034568 3.533651 3.822752 3.161604 2.612247 3.808547 4.380218 3.826248 0.000000 3.869112 6.464812 8.156872 4.641757 6.406215 6.959838 4.984668 2.174927 5.293982 5.456672 4.437403 4.381596 2.801869 2.807507 1.107887 6.130187 7.137960 7.008088 8.070621 4.216127 5.454465 4.643349 3.815448 2.601897 3.154817 3.153539 3.823916 2.611478 1.784248 0.000000 3.049893 4.832209 7.281232 3.210670 5.576496 5.703438 4.259228 2.200593 3.939930 4.483825 3.453239 3.685643 3.517995 2.787143 1.104029 4.662505 6.149552 6.493527 6.778171 3.978562 4.697148 3.021616 4.369303 3.820769 3.825636 2.573403 3.803286 3.146648 1.792041 1.789586 0.000000 8.118126 6.102141 2.311273 5.585120 2.089577 3.935671 4.043360 8.362288 4.525016 3.367688 5.320303 6.575318 8.701528 9.726293 7.360037 4.865054 2.517324 1.099563 4.846356 6.561658 6.962684 6.568508 9.531592 9.154251 7.907974 9.738798 10.483914 10.162092 6.362036 7.863642 7.350875 0.000000 6.890443 6.143994 3.579394 4.853920 2.124310 4.408738 2.959785 6.911174 4.128194 2.799481 4.275412 5.348376 7.081415 8.339331 5.948373 4.895799 3.223101 1.102972 5.617770 5.129235 5.883020 5.851981 7.933748 7.476375 6.243380 8.497585 9.084608 8.709930 4.885722 6.391234 6.141937 1.806547 0.000000 7.051224 6.145523 3.590248 4.840442 2.123350 4.413084 2.952316 7.540661 4.118030 2.789599 4.264703 5.321175 7.752080 8.982315 6.822319 4.894889 3.228951 1.102870 5.626742 5.276156 5.529143 5.854692 8.445337 8.351326 6.883940 9.091716 9.596768 9.535358 5.788741 7.478992 6.943944 1.807001 1.791683 0.000000 8.000735 2.272452 3.803540 5.039271 4.508991 2.090273 6.024777 8.505518 3.904651 4.701157 6.141302 7.540448 9.707837 9.153222 7.467793 2.486376 3.362814 5.834379 1.099808 8.240327 7.970900 5.253763 10.485789 10.220759 9.520939 8.510319 9.969972 9.688886 7.157717 8.075641 6.644626 5.840427 6.451072 6.459745 0.000000 8.683581 3.580651 2.688379 5.687188 4.063775 2.128409 6.070320 8.913202 4.374421 4.701613 6.523513 7.999744 9.950987 9.714767 7.681498 3.231466 2.732084 5.117781 1.102212 8.497595 8.542445 6.137251 10.840795 10.345118 9.643943 9.207439 10.622868 10.119913 7.212615 8.136662 7.004357 4.869644 5.652015 5.938275 1.810422 0.000000 8.823187 3.578868 2.694048 5.684359 4.068708 2.128410 6.077847 9.419815 4.370866 4.703933 6.527780 7.994466 10.450600 10.281010 8.384539 3.228961 2.736148 5.124671 1.102212 8.600460 8.316668 6.147691 11.233298 11.004977 10.082884 9.765974 11.074195 10.846734 7.861177 9.023288 7.723448 4.873595 5.936543 5.671042 1.810313 1.786057 0.000000 C12H18N4O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.2189999999998 AuxInfo=1/0/N:13,14,15,18,19,12,11,9,10,16,17,8,4,7,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:37SO1O1NNNN2CC3C3C3CCCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s4s7;s1s11;s8;s8;s8;s2s6s9;s3s5s6;s5;s6;s12;s12;s4;s13;s13;s13;s14;s14;s14;s15;s15;s15;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6941567 0.1693209 0.1529301 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= 11935 NPrTT= 59792 LenC2= 10349 LenP2D= 32552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.27D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1234.02715447095 -1233.61757506980 0.409579401149 -1234.32664887604 -0.709073806239 -1234.43450627791 -0.107857401873 -1234.48458945272 -0.050083174806 -1234.49923800070 -0.014648547984 -1234.50106007104 -0.001822070337 -1234.50117443866 -0.000114367617 -1234.50120700324 -0.000032564585 -1234.50121007778 -0.000003074538 -1234.50112723658 0.000082841193 -1234.50112572735 0.000001509235 -1234.50112804978 -0.000002322432 -1234.50112807659 -0.000000026808 -1234.50112821897 -0.000000142380 -1234.50112822324 -0.000000004272 -1234.50112822371 -0.000000000464 -1234.50112822370 0.000000000003 -1234.50112822370 0.000000000002 -1234.50112822 19 1.229480148093e+03 -6.087497198953e+03 2.027474516686e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501065. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 4.02D+02 1.29D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 2.50D+02 2.85D+00. 111 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 7.95D-01 8.76D-02. 111 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.44D-04 1.87D-03. 73 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 7.82D-08 2.67D-05. 12 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.52D-12 2.68D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.09D-15 3.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 531 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.729 -1.340 181.701 10.573 1.197 131.639 384.817 8.839 395.219 36.636 15.000 232.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2856.500S 2018-02-26T18:56:56.000+01:00 -88.08969 -18.74707 -18.74470 -14.07530 -14.06849 -14.05964 -14.01428 -10.04163 -10.02124 -9.99497 -9.98782 -9.96305 -9.95807 -9.95397 -9.93354 -9.92262 -9.90312 -9.90309 -9.90190 -7.69043 -5.71400 -5.70887 -5.69958 -0.98693 -0.96611 -0.95261 -0.89516 -0.85890 -0.82419 -0.77265 -0.74475 -0.70623 -0.66741 -0.65296 -0.63733 -0.63624 -0.61667 -0.60248 -0.58017 -0.57035 -0.52844 -0.50289 -0.49035 -0.46906 -0.45372 -0.43634 -0.43339 -0.41955 -0.41032 -0.40845 -0.40653 -0.40469 -0.40159 -0.38441 -0.38024 -0.36835 -0.36350 -0.35788 -0.35426 -0.34748 -0.34395 -0.34333 -0.33653 -0.32782 -0.31342 -0.30930 -0.29611 -0.27414 -0.25421 -0.25252 -0.23814 -0.23248 -0.21449 -0.21175 -0.19887 -0.07531 -0.02956 -0.02154 -0.01211 0.00423 0.04740 0.06641 0.06976 0.07560 0.08448 0.09055 0.09638 0.10191 0.10362 0.10791 0.11445 0.12395 0.13690 0.14241 0.14411 0.14790 0.15377 0.15551 0.16044 0.16711 0.16940 0.17074 0.17373 0.17852 0.17962 0.18807 0.18992 0.19700 0.20355 0.20403 0.20823 0.22966 0.23886 0.24144 0.24700 0.25522 0.26310 0.27033 0.27326 0.27388 0.28609 0.29135 0.30595 0.30666 0.31187 0.31263 0.33034 0.33087 0.33202 0.34125 0.34602 0.35839 0.36647 0.36930 0.37878 0.37978 0.38556 0.39292 0.40715 0.41962 0.42592 0.43265 0.43961 0.46171 0.47342 0.47732 0.48273 0.48460 0.50723 0.52055 0.52586 0.53315 0.56647 0.58456 0.59181 0.59759 0.61282 0.62313 0.62574 0.64378 0.66618 0.68119 0.72595 0.73229 0.76648 0.77219 0.78422 0.79465 0.81273 0.81812 0.82900 0.85582 0.86468 0.86890 0.88372 0.89175 0.91128 0.92292 0.93282 0.94140 0.95755 0.96509 0.99291 1.00504 1.03658 1.04593 1.06202 1.06665 1.06882 1.08202 1.08485 1.10358 1.12199 1.12787 1.14716 1.15124 1.15998 1.19120 1.19620 1.22642 1.24958 1.26280 1.26776 1.27886 1.30547 1.42310 1.43695 1.47165 1.52983 1.67747 1.70870 5.16022 5.17408 5.28924 7.44742 22.33774 22.39384 22.46120 22.46455 22.55113 22.55841 22.57997 22.60518 22.61771 22.62580 22.64350 22.69242 31.46507 31.48376 31.49855 31.55687 41.55068 41.56048 191.68961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O O N N N 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 H 0.130010 -0.264870 -0.268221 -0.386154 -0.162647 -0.220416 -0.071958 -0.057393 0.120671 0.069463 0.260751 -0.792504 -0.640313 -0.671180 -0.639061 0.129587 0.206722 -0.615372 -0.599060 0.275970 0.290148 0.341415 0.237120 0.215188 0.217289 0.233149 0.233585 0.216833 0.236171 0.214863 0.227755 0.272582 0.244727 0.246666 0.268116 0.249786 0.250584 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 S O O N N N N C C C C C C C C C C C C 0.130010 -0.264870 -0.268221 -0.044739 -0.162647 -0.220416 -0.071958 -0.057393 0.120671 0.069463 0.260751 -0.226387 0.029283 0.012386 0.039728 0.129587 0.206722 0.148604 0.169426 0.00000 -1.76890051e+00 6.56801555e-01 3.18720192e-01 2.45728800e+02 -1.33994747e+00 1.81701488e+02 1.05734284e+01 1.19651312e+00 1.31638903e+02 -17.5650 -11.0224 -0.0027 -0.0020 -0.0016 2.1657 6.8977 22.4894 32.8026 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.4733 21.9490 32.7776 73.9586 97.5915 102.8479 108.1278 117.5865 121.2280 181.3251 187.7033 191.4033 196.0962 234.0069 253.5616 263.7900 284.0097 293.8504 302.5586 319.9593 343.5505 349.1719 359.8096 370.0337 383.2954 392.5884 403.5402 452.2111 484.3320 517.1164 521.6339 625.6862 652.0497 664.8747 702.4150 707.4143 734.8432 743.9780 749.2865 767.3033 794.0610 876.7848 925.0862 927.5830 930.7109 950.8674 964.0202 990.1627 1018.1449 1022.7386 1040.3062 1104.1320 1129.0746 1132.3494 1147.4013 1160.3144 1185.6079 1204.2067 1224.4240 1228.5376 1237.1782 1242.2369 1263.1755 1297.0846 1369.3202 1376.5065 1378.1551 1380.3958 1403.2713 1417.2057 1427.5675 1434.6171 1449.8494 1460.1691 1461.8943 1464.3739 1472.9382 1474.2958 1477.4471 1478.1076 1479.2783 1481.5736 1491.2010 1520.6897 1577.6728 1614.2944 1658.1512 2970.9408 2975.8339 2980.8719 3006.8233 3011.8920 3020.0760 3060.0916 3065.2728 3076.6955 3085.8111 3090.7241 3094.1189 3095.1631 3095.7789 3103.9194 3137.7798 3138.8134 3548.2924 3.2710 4.1056 3.8492 4.4941 1.0696 6.1421 1.2808 3.0422 4.0372 3.5601 4.3379 3.2735 1.1418 3.0329 1.0835 1.1072 2.4689 2.8320 4.1835 3.7097 4.2847 3.6790 3.9634 6.2911 2.4382 6.7024 3.0593 9.3289 8.1853 3.1132 6.6020 5.8523 8.1619 6.7281 6.4001 6.3821 1.4713 8.8349 3.1837 4.8989 3.1398 1.8223 1.5882 4.1863 1.5730 1.2041 3.2652 6.1173 1.4189 1.4316 3.1186 3.7197 1.3055 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