Gaussian 09 GINC-KIMIK2075 CBGUSER 000190554 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.2237063999998 0 1 AuxInfo=1/0/N:18,19,12,13,10,11,15,9,20,16,14,17,2,3,7,4,5,8,6,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:10.3,11.3,12.3,17.2,18.2,19.2/rA:39SFFNN2N2NN2CCCCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s10;s11s12;s4s5s6;s7;s5s7s8;s1s6s8;s15;s15;s1s2s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s7;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7734.inp" -scrdir="/scratch/" chk=000190554.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190554 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 32 19 19 14 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 1 31.9720718 18.9984033 18.9984033 14.0030740 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 1.0078250 0 1 1 2 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 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 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 R39 R40 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 18 18 18 19 19 19 20 17 20 20 20 9 14 30 14 16 14 17 15 16 32 16 17 10 11 21 12 22 23 13 24 25 13 26 27 28 29 18 19 31 33 34 35 36 37 38 39 1.7662 1.8349 1.3478 1.3478 1.4887 1.3704 1.0207 1.3868 1.3862 1.4048 1.3585 1.4957 1.3708 1.0215 1.4069 1.3526 1.5468 1.5465 1.1194 1.5374 1.1032 1.1047 1.5375 1.1048 1.1033 1.5418 1.1037 1.1031 1.1031 1.1037 1.5307 1.5315 1.126 1.0971 1.0961 1.0979 1.0991 1.0955 1.0954 1.1147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 17 9 9 14 14 14 15 15 16 16 4 4 4 10 10 11 9 9 9 12 12 22 9 9 9 13 13 24 10 10 10 13 13 26 11 11 11 12 12 28 4 4 5 7 7 7 18 18 19 5 5 7 1 1 6 15 15 15 33 33 34 15 15 15 36 36 37 1 1 1 2 2 3 1 4 4 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 20 20 20 20 20 20 20 14 30 30 16 17 16 32 32 17 10 11 21 11 21 21 12 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 5 6 6 18 19 31 19 31 31 7 8 8 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38 2 3 39 3 39 39 102.2554 123.894 117.3991 118.5796 115.6751 114.7127 123.0357 118.2219 117.9923 114.5985 110.0379 109.4277 109.3224 105.7527 111.0943 111.1503 106.975 112.0818 109.4886 111.843 110.7871 105.7008 106.9557 109.3972 112.226 110.7358 111.8623 105.6956 107.5099 110.7759 110.8591 110.6236 111.06 106.0545 107.4845 110.8687 110.7907 111.0683 110.6231 106.0486 120.0922 116.1455 123.7581 107.9437 109.8142 108.1591 111.8328 109.6639 109.3484 120.1321 123.9153 115.938 118.7066 113.9621 127.3313 110.5881 112.695 111.6779 106.921 107.1463 107.5279 110.8994 111.1215 112.5296 107.3005 107.3035 107.4402 106.3879 106.3597 117.4359 102.7838 111.356 111.3584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 20 20 17 17 17 14 14 14 30 30 30 9 9 30 30 16 16 14 14 17 17 14 14 16 16 16 32 32 32 15 15 32 32 17 17 16 16 4 4 4 11 11 11 21 21 21 4 4 4 10 10 10 21 21 21 9 9 9 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 7 7 7 19 19 19 31 31 31 7 7 7 18 18 18 31 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 20 20 20 9 9 9 9 9 9 14 14 14 14 14 14 16 16 14 14 17 17 15 15 15 15 15 15 16 16 16 16 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 8 2 3 39 10 11 21 10 11 21 5 6 5 6 4 6 7 8 4 5 1 8 18 19 31 18 19 31 5 8 5 8 5 7 1 6 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -0.364 179.5961 -125.1329 125.7981 0.3429 114.0696 -130.1411 -8.1959 -61.7621 54.0272 175.9723 2.701 -178.0228 178.4868 -2.237 179.5212 0.3027 177.5143 -1.0418 -178.9121 0.3347 179.636 -0.3181 -151.1922 86.6542 -32.6073 38.9399 -83.2138 157.5248 5.9415 -175.3909 175.8313 -5.5011 1.0579 -177.5535 179.7105 -0.3335 95.6636 -27.2685 -144.2276 -22.4191 -145.3512 97.6896 -143.1253 93.9426 -23.0166 -95.9045 144.1105 27.129 22.585 -97.4 145.6185 143.2547 23.2697 -93.7117 13.798 -107.1806 135.3618 136.8784 15.8998 -101.5578 -105.4756 133.5458 16.0882 -14.2335 -135.7971 106.7372 104.8891 -16.6745 -134.1401 -137.4926 100.9438 -16.5218 0.2676 121.7064 -120.8084 121.3419 -117.2193 0.2659 -121.1706 0.2682 117.7533 175.9194 -64.4703 56.6963 -63.1785 56.4318 177.5984 58.3 177.9103 -60.9231 -61.1743 179.5665 59.03 179.0159 59.7567 -60.7798 57.3555 -61.9037 177.5598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 234 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11090 LenP2D= 34285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 2.55D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00211 0.00235 0.00333 0.00350 0.00357 0.00375 0.00825 0.01064 0.01201 0.01761 0.01864 0.01886 0.01964 0.02096 0.02138 0.02292 0.03695 0.03912 0.04039 0.04199 0.04600 0.04654 0.04732 0.04912 0.04937 0.05194 0.05249 0.05460 0.05497 0.05571 0.05592 0.05627 0.05642 0.05911 0.05956 0.06748 0.07043 0.07112 0.07212 0.07282 0.08785 0.09490 0.10716 0.11263 0.12664 0.13852 0.15790 0.15951 0.15978 0.15996 0.16003 0.16016 0.16039 0.16137 0.16646 0.17119 0.17747 0.18113 0.20347 0.21473 0.21904 0.22079 0.23700 0.24257 0.24883 0.24994 0.25091 0.25209 0.25351 0.25649 0.26170 0.26370 0.27019 0.27187 0.28388 0.28927 0.29342 0.29920 0.31325 0.32098 0.32271 0.33155 0.33180 0.33216 0.33245 0.33293 0.33313 0.33341 0.33384 0.33418 0.33775 0.33916 0.34032 0.34109 0.34191 0.34271 0.34468 0.42056 0.42339 0.44077 0.44416 0.44977 0.47447 0.47996 0.50115 0.51093 0.51711 0.53812 0.55446 0.56085 RFO step: Lambda=-2.26617335D-08. 1 2 0.00124698 0.00000076 0.00000043 0.00000004 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 R39 R40 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 A69 A70 A71 A72 A73 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.48633 3.54047 2.69570 2.69674 2.79419 2.57831 1.93064 2.58847 2.59294 2.62459 2.55735 2.79750 2.57814 1.93235 2.62463 2.55115 2.93633 2.92498 2.08466 2.94422 2.08364 2.09200 2.94886 2.08827 2.08824 2.96612 2.08774 2.08621 2.08614 2.09071 2.91308 2.92433 2.08883 2.08570 2.09273 2.08716 2.08499 2.08920 2.08944 2.08177 1.72054 2.17199 2.08886 2.02182 2.00403 1.99152 2.17621 2.09049 2.01527 1.98643 1.95696 1.91353 1.87867 1.78967 1.94722 1.97853 1.83090 1.95064 1.89076 1.98152 1.93113 1.87768 1.83259 1.88734 1.96783 1.92152 1.98073 1.87236 1.84853 1.92736 1.94357 1.92726 1.95238 1.86588 1.84520 1.94019 1.93697 1.95615 1.92927 1.85769 2.07660 2.02886 2.17764 1.90051 1.93891 1.85761 1.95870 1.91632 1.88904 2.07747 2.18312 2.02255 2.08314 1.97643 2.22361 1.92164 1.93857 1.94202 1.87612 1.88992 1.89361 1.92385 1.92599 1.93569 1.89127 1.89671 1.88925 1.92574 1.92789 1.90822 1.84613 1.92926 1.92612 0.00675 -3.13539 -2.14943 2.09873 -0.02409 1.42726 -2.88021 -0.72075 -1.67845 0.29726 2.45673 0.02751 -3.12655 3.13446 -0.01959 3.13297 0.00499 3.12986 -0.00185 -3.13275 -0.00443 3.14156 0.00059 -2.69281 1.42461 -0.62802 0.50427 -1.66149 2.56906 0.02969 -3.12088 3.11795 -0.03263 -0.00141 -3.13341 -3.13890 0.00210 1.38266 -0.77185 -2.83755 -0.66849 -2.82299 1.39449 -2.79168 1.33700 -0.72870 -1.41054 2.82154 0.75436 0.67125 -1.37986 2.83614 2.77293 0.72182 -1.34536 0.41163 -1.67518 2.53781 2.54620 0.45939 -1.61080 -1.62380 2.57258 0.50239 -0.41958 -2.54631 1.67286 1.60813 -0.51860 -2.58261 -2.57625 1.58021 -0.48380 0.00367 2.12010 -2.09382 2.09054 -2.07621 -0.00695 -2.11686 -0.00043 2.06883 3.11254 -1.09456 1.01701 -1.01665 1.05944 -3.11217 1.08507 -3.12203 -1.01045 -0.99850 -3.08685 1.10289 -3.13081 1.06402 -1.02943 1.03493 -1.05343 3.13631 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 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 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00109 0.00116 0.00122 0.00008 0.00011 0.00014 0.00008 0.00011 0.00014 0.00004 0.00007 0.00009 -0.00019 -0.00019 -0.00023 -0.00016 -0.00016 -0.00020 -0.00009 -0.00010 -0.00014 -0.00006 -0.00008 0.00000 0.00000 0.00011 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00015 0.00001 0.00017 -0.00004 0.00002 -0.00009 0.00002 0.00001 -0.00011 0.00000 -0.00001 0.00001 0.00002 -0.00005 -0.00004 0.00003 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00011 0.00008 0.00003 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00003 -0.00003 0.00002 0.00004 0.00005 0.00004 -0.00014 0.00003 0.00000 -0.00003 -0.00013 0.00012 0.00001 -0.00002 0.00004 0.00003 -0.00005 -0.00008 0.00004 0.00000 0.00006 -0.00006 0.00001 -0.00007 0.00012 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00007 0.00002 -0.00006 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00008 0.00007 0.00007 0.00001 0.00002 -0.00010 0.00077 0.00023 0.00073 0.00072 0.00075 -0.00167 -0.00168 -0.00164 -0.00170 -0.00171 -0.00166 0.00027 0.00016 0.00030 0.00018 0.00008 0.00020 0.00016 -0.00010 -0.00016 -0.00028 -0.00035 0.00027 0.00036 0.00034 0.00031 0.00023 0.00021 0.00019 -0.00023 0.00001 -0.00010 0.00013 0.00009 -0.00016 0.00041 -0.00018 0.00033 0.00045 0.00041 0.00030 0.00042 0.00038 0.00030 0.00043 0.00038 0.00038 0.00044 0.00041 0.00039 0.00045 0.00042 0.00035 0.00042 0.00038 -0.00083 -0.00087 -0.00086 -0.00083 -0.00087 -0.00085 -0.00091 -0.00095 -0.00094 -0.00090 -0.00101 -0.00097 -0.00106 -0.00117 -0.00113 -0.00102 -0.00113 -0.00109 0.00104 0.00109 0.00116 0.00102 0.00106 0.00114 0.00112 0.00116 0.00124 0.00007 0.00009 0.00011 0.00008 0.00011 0.00013 0.00003 0.00005 0.00007 -0.00023 -0.00024 -0.00028 -0.00022 -0.00023 -0.00027 -0.00015 -0.00015 -0.00019 3.48626 3.54038 2.69570 2.69673 2.79430 2.57830 1.93065 2.58848 2.59291 2.62458 2.55737 2.79752 2.57813 1.93235 2.62464 2.55117 2.93636 2.92483 2.08467 2.94438 2.08361 2.09202 2.94877 2.08828 2.08826 2.96601 2.08773 2.08620 2.08615 2.09073 2.91303 2.92429 2.08886 2.08570 2.09273 2.08718 2.08499 2.08921 2.08945 2.08175 1.72053 2.17188 2.08894 2.02185 2.00405 1.99150 2.17623 2.09050 2.01524 1.98642 1.95697 1.91357 1.87866 1.78963 1.94720 1.97856 1.83094 1.95069 1.89079 1.98137 1.93117 1.87767 1.83256 1.88722 1.96796 1.92153 1.98071 1.87240 1.84856 1.92731 1.94349 1.92729 1.95238 1.86594 1.84514 1.94021 1.93690 1.95627 1.92927 1.85769 2.07658 2.02889 2.17764 1.90048 1.93893 1.85768 1.95872 1.91627 1.88901 2.07745 2.18311 2.02259 2.08313 1.97643 2.22363 1.92160 1.93858 1.94200 1.87615 1.88992 1.89363 1.92383 1.92600 1.93571 1.89128 1.89668 1.88927 1.92566 1.92797 1.90829 1.84613 1.92928 1.92603 0.00752 -3.13516 -2.14869 2.09945 -0.02333 1.42559 -2.88190 -0.72238 -1.68014 0.29555 2.45507 0.02778 -3.12639 3.13476 -0.01941 3.13305 0.00519 3.13002 -0.00196 -3.13291 -0.00471 3.14121 0.00086 -2.69246 1.42495 -0.62770 0.50449 -1.66128 2.56925 0.02947 -3.12087 3.11784 -0.03250 -0.00132 -3.13357 -3.13849 0.00192 1.38299 -0.77140 -2.83714 -0.66818 -2.82257 1.39487 -2.79138 1.33742 -0.72832 -1.41015 2.82198 0.75476 0.67164 -1.37940 2.83656 2.77328 0.72223 -1.34499 0.41079 -1.67605 2.53696 2.54537 0.45852 -1.61165 -1.62471 2.57163 0.50146 -0.42048 -2.54733 1.67189 1.60708 -0.51977 -2.58374 -2.57727 1.57907 -0.48489 0.00471 2.12119 -2.09266 2.09156 -2.07514 -0.00581 -2.11574 0.00074 2.07007 3.11261 -1.09447 1.01713 -1.01656 1.05954 -3.11204 1.08510 -3.12198 -1.01038 -0.99873 -3.08709 1.10261 -3.13103 1.06379 -1.02969 1.03478 -1.05358 3.13612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.004845 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.287391e-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 R39 R40 1 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 15 15 18 18 18 19 19 19 20 17 20 20 20 9 14 30 14 16 14 17 15 16 32 16 17 10 11 21 12 22 23 13 24 25 13 26 27 28 29 18 19 31 33 34 35 36 37 38 39 1.8449 1.8735 1.4265 1.4271 1.4786 1.3644 1.0217 1.3698 1.3721 1.3889 1.3533 1.4804 1.3643 1.0226 1.3889 1.35 1.5538 1.5478 1.1032 1.558 1.1026 1.107 1.5605 1.1051 1.1051 1.5696 1.1048 1.104 1.1039 1.1064 1.5415 1.5475 1.1054 1.1037 1.1074 1.1045 1.1033 1.1056 1.1057 1.1016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 17 9 9 14 14 14 15 15 16 16 4 4 4 10 10 11 9 9 9 12 12 22 9 9 9 13 13 24 10 10 10 13 13 26 11 11 11 12 12 28 4 4 5 7 7 7 18 18 19 5 5 7 1 1 6 15 15 15 33 33 34 15 15 15 36 36 37 1 1 1 2 2 3 1 4 4 4 5 6 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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 20 20 20 20 20 20 20 14 30 30 16 17 16 32 32 17 10 11 21 11 21 21 12 22 23 22 23 23 13 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 5 6 6 18 19 31 19 31 31 7 8 8 6 8 8 33 34 35 34 35 35 36 37 38 37 38 38 2 3 39 3 39 39 98.5798 124.4458 119.6829 115.8419 114.8222 114.1058 124.6879 119.7761 115.4663 113.8141 112.1258 109.6373 107.64 102.5404 111.5677 113.3616 104.9026 111.7635 108.3323 113.5326 110.6458 107.5829 104.9997 108.1368 112.7484 110.0948 113.4874 107.2783 105.9128 110.4296 111.3585 110.4237 111.8631 106.9073 105.7224 111.165 110.98 112.0792 110.539 106.438 118.9806 116.2453 124.7698 108.8911 111.0916 106.433 112.2254 109.7972 108.2339 119.0304 125.0836 115.8837 119.3549 113.2414 127.4037 110.102 111.0717 111.2693 107.4939 108.2847 108.4961 110.2287 110.3513 110.9071 108.3617 108.6736 108.2461 110.3367 110.46 109.3328 105.7752 110.5386 110.3588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 20 20 17 17 17 14 14 14 30 30 30 9 9 30 30 16 16 14 14 17 17 14 14 16 16 16 32 32 32 15 15 32 32 17 17 16 16 4 4 4 11 11 11 21 21 21 4 4 4 10 10 10 21 21 21 9 9 9 22 22 22 23 23 23 9 9 9 24 24 24 25 25 25 10 10 10 26 26 26 27 27 27 7 7 7 19 19 19 31 31 31 7 7 7 18 18 18 31 31 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 20 20 20 9 9 9 9 9 9 14 14 14 14 14 14 16 16 14 14 17 17 15 15 15 15 15 15 16 16 16 16 16 16 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 8 2 3 39 10 11 21 10 11 21 5 6 5 6 4 6 7 8 4 5 1 8 18 19 31 18 19 31 5 8 5 8 5 7 1 6 12 22 23 12 22 23 12 22 23 13 24 25 13 24 25 13 24 25 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 11 28 29 11 28 29 11 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 0.3865 -179.6446 -123.1531 120.2482 -1.3801 81.7762 -165.024 -41.2957 -96.1679 17.0319 140.7602 1.5761 -179.138 179.5915 -1.1225 179.5061 0.2858 179.3279 -0.1063 -179.4934 -0.2538 179.9979 0.0338 -154.2867 81.6243 -35.9827 28.8925 -95.1965 147.1964 1.7014 -178.8134 178.6451 -1.8696 -0.0809 -179.5309 -179.8458 0.1202 79.2203 -44.2239 -162.5797 -38.3014 -161.7457 79.8986 -159.9515 76.6042 -41.7515 -80.8177 161.6623 43.2215 38.4599 -79.0601 162.4991 158.8771 41.3572 -77.0837 23.5844 -95.9809 145.4059 145.8864 26.3211 -92.292 -93.0367 147.3981 28.7849 -24.0401 -145.8929 95.848 92.1392 -29.7135 -147.9726 -147.6081 90.5391 -27.7199 0.2102 121.4729 -119.9672 119.7794 -118.9579 -0.398 -121.2872 -0.0245 118.5354 178.3353 -62.7139 58.2707 -58.2495 60.7012 -178.3142 62.17 -178.8793 -57.8947 -57.2096 -176.8635 63.1908 -179.3822 60.9639 -58.9818 59.297 -60.3569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 284.2237063999998 AuxInfo=1/0/N:18,19,12,13,10,11,15,9,20,16,14,17,2,3,7,4,5,8,6,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:10.3,11.3,12.3,17.2,18.2,19.2/rA:39SFFNN2N2NN2CCCCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s10;s11s12;s4s5s6;s7;s5s7s8;s1s6s8;s15;s15;s1s2s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s7;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.564915 0.000000 2.564455 2.106397 0.000000 5.051282 5.805814 5.822354 0.000000 4.509922 6.175471 6.187178 2.388887 0.000000 2.696277 3.856785 3.860818 2.355424 2.462098 0.000000 4.976072 7.192982 7.186620 4.773627 2.389185 4.138325 0.000000 2.624780 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0.24246 1.17421 0.81430 0.72527 0.69294 0.92607 0.88613 0.91417 0.23295 0.15057 0.20157 1.17423 0.81430 0.72824 0.67179 0.92285 0.93164 0.86860 0.20918 0.23566 0.12676 1.17460 0.81400 0.80251 0.55098 0.84449 0.95525 0.65927 0.09740 0.14401 0.07643 0.50640 0.21571 0.51329 0.24613 0.51528 0.26100 0.51512 0.25989 0.51341 0.24721 0.51753 0.25606 0.51688 0.25048 0.51687 0.24975 0.51766 0.25655 0.49165 0.18761 0.50413 0.25697 0.48948 0.18722 0.51227 0.26276 0.51372 0.27648 0.51178 0.24760 0.51136 0.24142 0.51359 0.27176 0.51325 0.27620 0.49751 0.23401 -7.4491 -0.7931 0.2984 7.4971 -142.4510 -105.6032 -128.8554 -3.5049 0.2515 -0.5322 -16.8145 20.0333 -3.2188 -3.5049 0.2515 -0.5322 -190.3095 7.8530 -19.5517 -49.9607 -2.4578 -5.3338 -23.8156 -9.1343 -4.3141 1.1912 -6301.9780 -4480.4955 -566.8743 -10.4833 74.9731 -185.7596 47.3900 79.0146 49.3305 -1717.5800 -1112.7757 -907.1932 8.1901 30.4598 -24.3486 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 0 0 284.2237063999998 AuxInfo=1/0/N:18,19,12,13,10,11,15,9,20,16,14,17,2,3,7,4,5,8,6,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:10.3,11.3,12.3,17.2,18.2,19.2/rA:39SFFNN2N2NN2CCCCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s10;s11s12;s4s5s6;s7;s5s7s8;s1s6s8;s15;s15;s1s2s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s7;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720787 0.000000 2.723190 2.275575 0.000000 5.109574 5.785294 5.746716 0.000000 4.568404 6.222585 6.183558 2.355580 0.000000 2.771787 3.898745 3.864798 2.338045 2.444387 0.000000 5.010832 7.282865 7.246854 4.710335 2.358150 4.103521 0.000000 2.681744 5.027262 5.001003 4.111355 2.449999 2.423513 2.333391 0.000000 6.498349 7.243224 7.195643 1.478620 2.864665 3.741637 5.083556 5.117828 0.000000 7.140879 8.143803 7.683859 2.516233 3.415282 4.496884 5.367414 5.642096 1.553839 0.000000 7.526745 7.784057 7.852476 2.473940 4.347431 4.774122 6.590963 6.481340 1.547832 2.419632 0.000000 7.666713 8.299538 7.657576 3.111092 4.645501 5.065528 6.723182 6.632820 2.467189 1.558012 2.495225 0.000000 7.900387 8.069712 7.764437 3.088227 5.126023 5.225794 7.395880 7.112123 2.465990 2.496403 1.560471 1.569604 0.000000 4.031153 5.226423 5.185936 1.364381 1.369757 1.388872 3.569643 2.747525 2.515958 3.303804 3.773070 4.151306 4.402336 0.000000 6.419114 8.561822 8.528530 5.089883 2.872917 5.116597 1.480373 3.741402 5.028674 5.154607 6.498855 6.650378 7.376159 4.240559 0.000000 3.969808 6.073430 6.039930 3.569839 1.372126 2.739828 1.364292 1.388896 4.234803 4.687747 5.703677 5.891227 6.446184 2.310193 2.520239 0.000000 1.844884 3.844389 3.818717 3.538822 2.724964 1.353289 3.530231 1.350013 4.816213 5.461416 5.996106 6.189805 6.501385 2.301230 4.813625 2.294718 0.000000 7.375927 9.731194 9.545830 6.518322 4.290978 6.413913 2.458771 4.734951 6.418290 6.313311 7.892556 7.784178 8.670008 5.637942 1.541535 3.732154 5.940806 0.000000 7.042057 8.904185 9.231227 5.363005 3.405622 5.619091 2.496999 4.469713 5.151926 5.599180 6.448981 7.131738 7.584848 4.676535 1.547489 3.284509 5.432814 2.564311 0.000000 1.873534 1.426501 1.427052 4.897162 5.239262 2.867908 6.345608 4.077619 6.375349 7.089274 7.074199 7.262055 7.249672 4.246904 7.620707 5.101226 2.818695 8.745547 8.152722 0.000000 6.671108 7.588080 7.740782 2.095676 2.600088 4.025147 4.571568 4.970284 1.103155 2.211695 2.228653 3.433835 3.442873 2.697066 4.337258 3.918611 4.904965 5.765030 4.223208 6.786164 0.000000 6.616086 7.933101 7.292686 2.694943 2.949780 4.170276 4.667265 4.991846 2.213746 1.102617 3.399170 2.239414 3.424213 3.038632 4.539984 4.050138 4.941369 5.588403 5.261445 6.766017 2.687498 0.000000 8.076501 9.154948 8.762672 3.431268 4.001399 5.445648 5.696461 6.351182 2.173022 1.107037 2.799879 2.206629 3.029103 4.160572 5.190844 5.242609 6.332237 6.247336 5.508528 8.125565 2.423430 1.782910 0.000000 8.463593 8.797646 8.928906 3.394806 4.916137 5.705848 6.996839 7.198843 2.163754 2.787149 1.105062 3.012021 2.200265 4.588227 6.679106 6.276549 6.856844 8.019636 6.474943 8.111651 2.440764 3.843000 2.719611 0.000000 7.357963 7.289936 7.627392 2.649641 4.656228 4.708680 6.920979 6.572919 2.222549 3.411048 1.105051 3.432559 2.242927 3.910239 6.964453 5.942286 5.961299 8.433114 6.778012 6.762477 2.724572 4.288450 3.860491 1.779802 0.000000 7.116265 7.743586 6.863549 3.164198 4.684225 4.704377 6.727018 6.350746 3.023469 2.202177 3.244649 1.104782 2.212338 4.034974 6.858270 5.799140 5.796989 7.951608 7.511093 6.631968 4.049648 2.429100 3.065855 3.963691 4.004119 0.000000 8.677362 9.362185 8.612835 4.186069 5.531042 6.120224 7.461069 7.559956 3.379610 2.213373 3.268276 1.103975 2.230016 5.176424 7.240243 6.750648 7.195111 8.249347 7.751152 8.296212 4.218050 2.814915 2.405769 3.493521 4.262454 1.774461 0.000000 8.990611 9.049397 8.756896 4.159674 6.144113 6.321734 8.375552 8.197110 3.378150 3.272359 2.213075 2.232706 1.103938 5.483148 8.243010 7.483887 7.602045 9.501858 8.381233 8.278803 4.228945 4.262177 3.516267 2.398052 2.804295 2.959949 2.395671 0.000000 7.494267 7.377644 7.044952 3.138310 5.387514 4.966094 7.715660 7.089571 3.028781 3.249144 2.212549 2.214994 1.106357 4.421588 7.894903 6.628755 6.292259 9.224484 8.153305 6.617282 4.067670 3.993954 3.981748 3.069205 2.446703 2.343299 2.957840 1.770293 0.000000 5.087941 5.313262 5.273061 1.021652 3.256118 2.445831 5.571466 4.630092 2.173987 3.120583 2.590799 3.233407 2.912147 2.029902 6.065217 4.339741 3.786367 7.485113 6.334483 4.501822 2.952188 3.394521 4.098471 3.657048 2.511220 3.116449 4.335065 3.971923 2.608921 0.000000 6.584928 8.611898 8.415651 4.500573 2.535257 4.911163 2.083062 3.995179 4.258001 4.171977 5.730134 5.673878 6.497646 3.853712 1.105359 2.657065 4.860551 2.179994 2.164943 7.582038 3.657122 3.543099 4.158125 5.887984 6.324438 5.925118 6.197955 7.328694 7.082047 5.499435 0.000000 4.947065 7.383540 7.359298 5.568928 3.256731 4.616764 1.022556 2.432536 6.057911 6.342982 7.558018 7.656727 8.341810 4.336374 2.177299 2.026478 3.769871 2.614355 3.095455 6.496627 5.565967 5.594865 6.698066 7.995233 7.839332 7.585332 8.400500 9.342372 8.602945 6.365354 2.964409 0.000000 8.393503 10.675338 10.496907 7.025022 4.947205 7.222937 3.420389 5.729764 6.698745 6.494048 8.095511 7.988871 8.888745 6.305794 2.182660 4.616651 6.879456 1.103704 2.800861 9.686721 5.984321 5.855446 6.238136 8.077323 8.705167 8.274383 8.339041 9.628565 9.551927 8.025589 2.533295 3.687546 0.000000 7.477189 9.879674 9.833117 7.208046 4.896543 6.851426 2.748476 4.911064 7.224617 7.266158 8.695522 8.741334 9.551637 6.219477 2.197788 4.111843 6.207451 1.107426 2.836709 8.988204 6.521716 6.557320 7.243889 8.843572 9.142706 8.882169 9.264333 10.413224 10.056883 8.148828 3.107009 2.531325 1.783086 0.000000 7.257002 9.726821 9.292810 6.662464 4.482766 6.431703 2.714487 4.729700 6.646260 6.346617 8.157012 7.720786 8.755575 5.748234 2.198054 3.863470 5.910657 1.104479 3.528085 8.639906 6.151945 5.483830 6.356840 8.365421 8.760415 7.765973 8.141173 9.606725 9.266049 7.586534 2.523814 2.767429 1.789676 1.795081 0.000000 6.624645 8.227370 8.697405 4.567075 2.884717 4.973044 2.736921 4.223771 4.381822 5.082865 5.595024 6.563259 6.829875 3.991334 2.189242 3.054589 4.968157 3.517550 1.103330 7.549285 3.409564 4.902125 5.075129 5.654071 5.817098 6.976423 7.268034 7.632979 7.355317 5.502428 2.497804 3.474755 3.813186 3.839420 4.364630 0.000000 8.090421 9.903636 10.192354 5.922216 4.170968 6.498218 3.451948 5.505132 5.443253 5.755664 6.636667 7.308086 7.779823 5.427014 2.192476 4.249932 6.428630 2.828507 1.105557 9.133090 4.459192 5.507233 5.449373 6.483618 7.053304 7.810823 7.801443 8.468465 8.469714 6.918431 2.507729 4.059816 2.614053 3.208990 3.832038 1.791117 0.000000 7.159571 9.061869 9.539970 6.159635 4.128737 6.107275 2.795038 4.666940 6.095733 6.638893 7.371483 8.152626 8.552819 5.348623 2.199643 3.712403 5.727352 2.821430 1.105682 8.415524 5.165990 6.277058 6.596368 7.425869 7.598211 8.485652 8.812885 9.373064 9.061331 7.084391 3.093921 3.052590 3.148225 2.643809 3.844001 1.794730 1.791717 0.000000 2.467846 2.085942 2.084203 3.913418 4.613691 2.169384 6.078433 3.982355 5.387558 6.142633 6.004768 6.258267 6.168013 3.457851 7.222295 4.750340 2.633327 8.452259 7.701948 1.101627 5.870799 5.922407 7.187515 7.055528 5.691555 5.676509 7.309331 7.190496 5.532862 3.432941 7.061861 6.400064 9.320184 8.802448 8.391485 7.019237 8.617375 8.081558 0.000000 0.2807370 0.1956238 0.1249557 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 66179 LenC2= 11177 LenP2D= 34659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.90D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1338.53705550181 -1338.59736435681 -0.060308854999 -1338.92431028775 -0.326945930937 -1338.92661200236 -0.002301714612 -1338.94316539510 -0.016553392739 -1338.94592542950 -0.002760034398 -1338.94605028545 -0.000124855950 -1338.94607137300 -0.000021087552 -1338.94601779564 0.000053577355 -1338.94601884372 -0.000001048075 -1338.94601901726 -0.000000173537 -1338.94602004136 -0.000001024108 -1338.94602011807 -0.000000076710 -1338.94602011985 -0.000000001782 -1338.94602011996 -0.000000000108 -1338.94602012003 -0.000000000064 -1338.94602012 16 1.334088355425e+03 -6.566949152818e+03 2.184018066565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.93069248e+00 -3.12033502e-01 1.17392309e-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 38 39 16 9 9 7 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 1 0.008691464 0.022472494 -0.001751532 0.033078073 -0.012035854 0.064264472 0.030630739 -0.019838237 -0.063496183 -0.010306468 0.014829107 -0.001044824 0.004474930 0.000153767 -0.000216416 -0.014958823 -0.004851991 0.000420547 -0.011418609 -0.013663323 0.002105841 -0.015222229 0.005353003 -0.000137695 0.005957772 0.009552047 0.001742251 -0.006914437 0.005754017 -0.007580153 -0.006758798 0.004619317 0.007601002 -0.001277756 -0.010561142 -0.008360451 -0.001047965 -0.011441289 0.007485226 0.013524425 0.011594187 -0.000123078 0.005552915 -0.004615217 -0.006447344 0.015438006 -0.011224462 -0.001381652 -0.027572104 -0.003669228 0.001290827 -0.004503965 0.000101528 -0.006154196 -0.002538147 -0.006412499 0.006288346 -0.044265363 -0.000663502 0.000906272 0.012952151 -0.007721216 -0.000951635 0.001191689 0.002556016 0.000980131 -0.001723635 0.000079691 0.001169122 -0.001494465 0.000103864 -0.001190408 0.001216230 0.002750185 -0.000746934 0.000948367 -0.000903001 -0.000455249 -0.000298456 -0.000710250 -0.000942322 -0.000199054 -0.000864584 0.000941051 0.001036575 -0.001019095 0.000350648 0.004280203 0.002664491 0.000154180 0.009120935 0.009761591 0.004890683 0.003315766 -0.002172516 -0.000845864 -0.005123922 -0.000019519 0.001181114 0.003828462 0.005006995 0.004594326 0.001991483 -0.001855585 -0.003988185 0.001507006 -0.003510948 0.000688228 -0.007123988 0.000740287 -0.000533313 0.003765958 0.006452683 0.000101401 0.000245033 0.013208190 -0.000808237 0.064264472 0.012345211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1338.97232221745 -1338.97234923952 -0.000027022074 -1338.97234915928 0.000000080246 -1338.97234936174 -0.000000202461 -1338.97234936976 -0.000000008017 -1338.97234937356 -0.000000003800 -1338.97234937380 -0.000000000241 -1338.97234937382 -0.000000000020 -1338.97234937384 -0.000000000025 -1338.97234937 9 1.333558685223e+03 -6.576389443666e+03 2.188946975705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.109506 -24.275719 -24.275249 -14.035731 -14.034224 -14.009385 -14.004946 -14.003216 -10.068145 -10.019971 -10.018109 -10.008187 -9.953115 -9.948310 -9.908535 -9.904489 -9.902562 -9.899823 -9.899174 -9.892561 -7.711159 -5.734267 -5.729198 -5.720533 -1.129016 -1.077085 -0.959627 -0.897417 -0.872055 -0.822228 -0.810860 -0.757361 -0.731049 -0.717021 -0.658595 -0.651525 -0.632906 -0.622279 -0.608535 -0.579304 -0.561914 -0.530006 -0.527539 -0.513921 -0.502876 -0.479699 -0.467575 -0.462632 -0.446261 -0.440693 -0.434143 -0.428717 -0.418574 -0.407608 -0.405710 -0.384210 -0.375652 -0.359814 -0.354652 -0.345645 -0.344468 -0.342717 -0.341074 -0.331967 -0.326164 -0.322576 -0.316810 -0.314453 -0.311020 -0.308666 -0.306750 -0.304126 -0.303862 -0.284406 -0.282153 -0.228998 -0.223287 -0.220215 -0.217565 -0.210304 -0.060449 -0.048843 -0.013969 0.006795 0.044122 0.046986 0.064380 0.069114 0.072553 0.077193 0.084716 0.090231 0.096830 0.099739 0.101194 0.107753 0.119414 0.120377 0.128092 0.134434 0.140941 0.147321 0.153719 0.160529 0.164307 0.168549 0.174279 0.178365 0.180988 0.183428 0.196184 0.202799 0.204735 0.208378 0.223092 0.231146 0.235317 0.244909 0.248508 0.251284 0.259253 0.266776 0.273122 0.274478 0.286061 0.287466 0.290800 0.291745 0.293829 0.298994 0.305441 0.309088 0.320180 0.323662 0.324933 0.331907 0.337911 0.345039 0.352566 0.355677 0.364778 0.383764 0.389427 0.398117 0.407254 0.416692 0.420173 0.430148 0.436605 0.438247 0.445960 0.455966 0.463517 0.477483 0.488309 0.499721 0.536720 0.542816 0.552540 0.554749 0.564547 0.571244 0.574252 0.597406 0.623475 0.634505 0.660819 0.667900 0.691231 0.703520 0.715759 0.732366 0.749265 0.775952 0.785051 0.803405 0.827396 0.836622 0.851321 0.856408 0.859629 0.868104 0.895129 0.906627 0.915509 0.936861 0.944879 0.951317 0.961250 0.999541 1.011211 1.012558 1.021913 1.024414 1.040772 1.041794 1.051787 1.063483 1.091019 1.099916 1.103065 1.115207 1.118815 1.126608 1.133548 1.145686 1.157190 1.194140 1.208586 1.234345 1.251920 1.268157 1.275460 1.321144 1.356425 1.417395 1.453089 1.477005 1.524141 1.578856 1.720121 1.925821 5.109762 5.115574 5.220062 7.414778 22.353048 22.413150 22.446329 22.451184 22.472741 22.505445 22.592304 22.607652 22.623193 22.627245 22.645000 22.674720 31.470300 31.485651 31.513095 31.550813 31.572372 52.884449 52.975665 191.670255 121.095776 37.168355 37.168384 22.044718 22.044881 22.045333 22.045294 22.045111 15.962331 15.957034 15.957163 15.956108 15.960693 15.959589 15.957231 15.958879 15.956505 15.958898 15.957273 15.956627 18.391756 17.451982 17.459837 17.472216 3.463234 3.900236 1.803590 1.905519 1.917679 2.026948 2.014692 1.493898 2.161740 1.583510 1.563589 1.402373 1.358968 2.034196 1.802848 2.093401 1.460835 1.510273 1.626029 1.377491 1.694143 1.875131 2.825253 1.445660 1.481346 1.154324 1.596314 1.382456 1.377567 1.107788 1.219701 1.099815 1.131139 1.964335 1.068572 1.602199 2.376343 2.678244 2.169450 1.883584 2.769573 1.395348 1.603060 1.287197 1.424137 1.376391 1.294685 1.423566 1.380203 1.131652 2.527426 1.955718 2.052256 1.968817 1.781572 1.841353 1.964105 1.965016 2.170602 3.258644 2.628988 1.236635 1.291176 2.234305 2.134510 2.045151 1.215673 1.337656 1.209814 1.069898 1.115988 1.192912 1.088493 1.621432 1.348890 1.296202 1.143804 1.361410 1.253673 1.356078 1.556074 1.614303 1.113567 1.210056 1.467009 1.841153 1.422155 1.543730 1.420064 1.867741 1.512154 1.509034 1.297562 1.450029 1.277843 1.437473 1.395995 1.710935 1.340540 1.510768 1.799087 1.492517 1.686035 1.588625 1.619642 1.920146 1.555395 1.682213 1.511441 1.652096 1.493831 1.620268 1.865054 1.216090 1.750923 1.636301 2.006738 1.914309 1.651307 1.953402 2.490329 3.161297 2.566861 2.477979 2.529841 2.458275 2.176991 2.160600 1.837138 2.260443 3.063263 2.168312 2.795102 3.018361 2.345555 2.498903 2.095181 2.601897 2.309156 2.326778 2.294648 2.425692 2.190383 2.171943 2.265256 2.784791 2.223909 2.458125 2.505838 2.560121 2.355790 2.730276 2.833827 3.370246 2.690473 2.835759 2.840517 3.271877 2.918387 2.813131 2.967640 2.978366 3.023401 2.926375 2.894861 2.922136 2.913559 2.977923 3.041591 3.012570 3.080646 2.641682 2.940183 2.646100 2.811176 2.718769 2.697436 2.667256 2.677365 2.740845 2.803928 2.729391 2.664549 2.916105 2.750797 2.873210 2.811025 2.778647 3.114792 3.131800 3.603935 3.665618 3.847410 3.042708 3.926660 4.041089 6.217372 6.294767 13.837105 13.880492 13.872647 29.770436 57.390015 57.393598 57.401172 57.401729 57.416552 57.414338 57.411091 57.408793 57.389231 57.382781 57.369863 57.375480 80.072932 80.071947 80.074675 80.070485 80.071109 135.448113 135.441853 495.240781 1.333558685223D+03 PT9724.900S 2017-10-18T10:36:01.000+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 34 35 36 37 38 39 S F F N 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 H 0.302281 -0.143970 -0.144077 -0.344732 -0.152974 -0.122776 -0.341850 -0.065107 -0.093240 -0.464242 -0.473951 -0.456767 -0.457486 0.096695 -0.029543 0.079451 -0.291344 -0.718188 -0.683260 -0.118934 0.277892 0.240580 0.223718 0.224986 0.239373 0.226409 0.232642 0.233383 0.225792 0.320741 0.238900 0.323301 0.224968 0.209800 0.240626 0.247219 0.214658 0.210555 0.268471 0.00000 -14.00938 -14.00495 -14.00322 -10.06814 -10.01997 -10.01811 -10.00819 -9.95312 -9.94831 -9.90853 -9.90449 -9.90256 -9.89982 -9.89917 -9.89256 -7.71116 -5.73427 -5.72920 -5.72053 -1.12902 -1.07708 -0.95963 -0.89742 -0.87205 -0.82223 -0.81086 -0.75736 -0.73105 -0.71702 -0.65860 -0.65153 -0.63291 -0.62228 -0.60853 -0.57930 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5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74111 1.22724 0.97903 1.00637 1.10216 0.83868 1.79115 1.79349 1.80960 0.21150 0.21118 0.20874 0.61193 0.64166 0.84686 0.37720 0.44102 0.89029 1.13104 0.86130 1.02772 0.91721 1.27731 1.41251 1.21516 0.42499 0.50205 0.41027 1.13104 0.86130 1.02767 0.91738 1.33643 1.35475 1.21366 0.45874 0.46909 0.40977 1.15912 0.83114 0.82373 0.71740 0.97356 0.98019 1.16863 0.10547 0.14691 0.44140 1.15962 0.83044 0.87455 0.72947 1.12152 0.90045 0.94888 0.30812 -0.07343 0.32062 1.15962 0.83046 0.87038 0.73097 0.94591 1.06621 0.95590 0.02835 0.19983 0.32207 1.15913 0.83114 0.82440 0.71749 0.97178 0.97942 1.16758 0.09660 0.14716 0.44876 1.15968 0.83040 0.87934 0.73149 0.93948 1.06644 0.94745 -0.02511 0.20283 0.31758 1.17440 0.81411 0.73668 0.55478 0.74504 0.93730 0.89572 0.03793 0.09850 0.06916 1.17433 0.81419 0.72712 0.62260 0.90700 0.87554 0.86826 0.19932 0.12010 0.13781 1.17431 0.81418 0.72331 0.64994 0.92641 0.83788 0.89260 0.26742 0.06979 0.15361 1.17432 0.81429 0.72452 0.61877 0.92330 0.84567 0.87849 0.22714 0.09007 0.12876 1.17433 0.81429 0.72479 0.61576 0.91908 0.89084 0.83507 0.25181 0.14788 0.07533 1.17440 0.81428 0.78524 0.21422 0.87664 0.87932 0.78735 0.13718 0.06010 0.17762 1.17438 0.81420 0.73598 0.53664 0.74595 0.94121 0.89282 0.05078 0.09507 0.04273 1.17441 0.81429 0.78437 0.22754 0.87778 0.87674 0.78594 0.14112 0.06642 0.18865 1.17442 0.81420 0.77217 0.49247 0.87316 0.88270 0.78426 0.02365 0.22885 0.23544 1.17424 0.81432 0.72378 0.70417 0.92297 0.88232 0.90637 0.23252 0.15509 0.19476 1.17426 0.81432 0.72706 0.68194 0.91579 0.92751 0.86252 0.20535 0.23119 0.13116 1.17478 0.81396 0.79126 0.60370 0.85354 0.88095 0.64805 0.11162 0.13573 0.08643 0.51578 0.22164 0.51311 0.24098 0.51422 0.27816 0.51375 0.26695 0.51358 0.24807 0.51573 0.25738 0.51554 0.26520 0.51554 0.25710 0.51644 0.26562 0.49128 0.18303 0.51331 0.24639 0.48936 0.18253 0.50930 0.26595 0.50928 0.28333 0.50941 0.25555 0.50928 0.24460 0.50987 0.27988 0.50935 0.28415 0.49942 0.20061 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 38 39 S F F N 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 H 0.270788 -0.179560 -0.179838 -0.347537 -0.120249 -0.109713 -0.343458 -0.049580 -0.063621 -0.446262 -0.509443 -0.425328 -0.449169 0.093645 -0.029755 0.062740 -0.281327 -0.710532 -0.671096 -0.100017 0.262583 0.245902 0.207615 0.219302 0.238350 0.226885 0.219260 0.227361 0.217939 0.325693 0.240290 0.328111 0.224750 0.207389 0.235041 0.246124 0.210247 0.206500 0.299971 0.00000 -3.12285741e+00 3.74393132e-02 1.87924887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.9375 0.0952 0.4777 7.9524 -145.1768 -108.2963 -128.5983 0.5973 0.1119 -4.1079 -17.8197 19.0609 -1.2412 0.5973 0.1119 -4.1079 -197.7231 20.9235 -24.9636 -56.4703 18.5039 -8.4614 -25.5088 -3.6336 -6.6552 3.8064 -6259.3846 -4214.5271 -608.1837 196.2959 17.2468 -11.5953 116.6493 53.2570 162.7344 -1683.4316 -1112.9927 -857.4875 35.4968 32.0840 23.4783 0 -1338.9723494 3.297E-9 1.022E-5 -13.2485029,14.1712779,-0.922775,0.4440664,0.0831929,-3.0541033 C01 [X(C12H19F2N5S1)] -3.1228574 0.0374393 0.1879249 @ 0.000007117 -0.000003467 0.000023736 -0.000004115 0.000018847 -0.000010739 -0.000007131 -0.000006999 0.000006641 0.000005957 0.000008279 0.000010542 0.000009893 0.000018675 0.000012112 0.000005345 0.000000212 0.000017688 -0.000000265 0.000006931 0.000008061 0.000008360 0.000009454 0.000006646 -0.000014524 -0.000013755 0.000016104 -0.000011662 0.000014809 -0.000002420 0.000028215 0.000011064 -0.000022149 0.000028606 -0.000021524 0.000010182 -0.000022861 0.000007217 -0.000001302 -0.000001095 -0.000002938 -0.000016596 -0.000000442 0.000005073 0.000000652 -0.000014032 -0.000008127 -0.000012301 -0.000008054 -0.000008930 -0.000039631 0.000000083 -0.000004981 0.000007442 -0.000006605 -0.000003202 -0.000010768 -0.000005375 0.000019058 0.000001677 0.000004544 -0.000005472 0.000003292 0.000001883 -0.000011710 0.000003491 -0.000003867 -0.000000020 0.000000707 -0.000007231 0.000008819 -0.000003976 -0.000002903 -0.000009257 0.000003163 -0.000002965 -0.000006259 -0.000003538 -0.000004572 0.000004580 0.000007364 0.000013090 -0.000006738 0.000005554 0.000012654 0.000007287 0.000001007 0.000010692 0.000000455 0.000000965 -0.000011903 -0.000006262 -0.000001729 -0.000000739 -0.000002544 0.000002059 -0.000003732 -0.000006140 0.000001373 -0.000002918 -0.000001354 -0.000001974 -0.000003027 -0.000004190 -0.000004673 0.000000485 -0.000000249 -0.000001501 -0.000005084 -0.000001444 0.000001300 0.000000556 0.000000123 0.000000998 0.000007624 -0.000005321 -0.000019456 284.2237063999998 AuxInfo=1/0/N:18,19,12,13,10,11,15,9,20,16,14,17,2,3,7,4,5,8,6,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:10.3,11.3,12.3,17.2,18.2,19.2/rA:39SFFNN2N2NN2CCCCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s10;s11s12;s4s5s6;s7;s5s7s8;s1s6s8;s15;s15;s1s2s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s7;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000190554 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C12H19F2N5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.2237063999998 0 1 AuxInfo=1/0/N:18,19,12,13,10,11,15,9,20,16,14,17,2,3,7,4,5,8,6,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:10.3,11.3,12.3,17.2,18.2,19.2/rA:39SFFNN2N2NN2CCCCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s10;s11s12;s4s5s6;s7;s5s7s8;s1s6s8;s15;s15;s1s2s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s7;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8931.inp" -scrdir="/scratch/" chk=000190554-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000190554 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 32 19 19 14 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 1 31.9720718 18.9984033 18.9984033 14.0030740 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 1.0078250 0 1 1 2 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 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 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| 0.000181 0.000047 0.082640 0.027673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.268228e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.9114368289 246 568 246 80 80 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 39 39 39 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 0 0 284.2237063999998 AuxInfo=1/0/N:18,19,12,13,10,11,15,9,20,16,14,17,2,3,7,4,5,8,6,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:10.3,11.3,12.3,17.2,18.2,19.2/rA:39SFFNN2N2NN2CCCCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s10;s11s12;s4s5s6;s7;s5s7s8;s1s6s8;s15;s15;s1s2s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s7;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.720787 0.000000 2.723190 2.275575 0.000000 5.109573 5.785293 5.746715 0.000000 4.568404 6.222585 6.183558 2.355580 0.000000 2.771788 3.898745 3.864798 2.338044 2.444386 0.000000 5.010832 7.282865 7.246854 4.710335 2.358151 4.103522 0.000000 2.681744 5.027262 5.001002 4.111355 2.449999 2.423513 2.333392 0.000000 6.498349 7.243224 7.195643 1.478621 2.864665 3.741637 5.083557 5.117828 0.000000 7.140879 8.143803 7.683859 2.516233 3.415281 4.496884 5.367414 5.642096 1.553839 0.000000 7.526745 7.784057 7.852476 2.473940 4.347431 4.774122 6.590963 6.481340 1.547832 2.419633 0.000000 7.666714 8.299538 7.657576 3.111092 4.645500 5.065528 6.723182 6.632820 2.467188 1.558012 2.495224 0.000000 7.900388 8.069712 7.764437 3.088227 5.126023 5.225794 7.395881 7.112123 2.465990 2.496403 1.560471 1.569604 0.000000 4.031153 5.226422 5.185935 1.364381 1.369757 1.388871 3.569643 2.747525 2.515958 3.303805 3.773071 4.151306 4.402337 0.000000 6.419114 8.561821 8.528529 5.089882 2.872916 5.116596 1.480373 3.741402 5.028674 5.154606 6.498855 6.650377 7.376159 4.240559 0.000000 3.969809 6.073430 6.039930 3.569839 1.372127 2.739828 1.364292 1.388896 4.234804 4.687747 5.703678 5.891227 6.446185 2.310193 2.520238 0.000000 1.844884 3.844389 3.818716 3.538822 2.724964 1.353290 3.530231 1.350012 4.816213 5.461417 5.996107 6.189806 6.501386 2.301230 4.813625 2.294718 0.000000 7.375926 9.731193 9.545829 6.518322 4.290978 6.413912 2.458770 4.734951 6.418290 6.313310 7.892556 7.784177 8.670008 5.637941 1.541535 3.732153 5.940805 0.000000 7.042057 8.904185 9.231226 5.363005 3.405622 5.619091 2.496998 4.469713 5.151926 5.599179 6.448981 7.131737 7.584848 4.676535 1.547488 3.284508 5.432814 2.564311 0.000000 1.873534 1.426501 1.427051 4.897161 5.239262 2.867908 6.345609 4.077619 6.375349 7.089274 7.074199 7.262055 7.249672 4.246904 7.620706 5.101226 2.818695 8.745547 8.152722 0.000000 6.671108 7.588081 7.740782 2.095677 2.600087 4.025146 4.571568 4.970284 1.103156 2.211695 2.228654 3.433835 3.442873 2.697066 4.337257 3.918612 4.904965 5.765030 4.223207 6.786165 0.000000 6.616086 7.933101 7.292686 2.694944 2.949780 4.170276 4.667265 4.991846 2.213746 1.102616 3.399170 2.239413 3.424213 3.038633 4.539984 4.050138 4.941370 5.588403 5.261444 6.766018 2.687498 0.000000 8.076502 9.154948 8.762672 3.431268 4.001399 5.445648 5.696461 6.351182 2.173021 1.107037 2.799879 2.206629 3.029104 4.160573 5.190844 5.242609 6.332238 6.247335 5.508528 8.125565 2.423429 1.782910 0.000000 8.463593 8.797646 8.928906 3.394807 4.916136 5.705848 6.996840 7.198844 2.163754 2.787149 1.105063 3.012021 2.200265 4.588227 6.679105 6.276550 6.856845 8.019636 6.474943 8.111651 2.440764 3.843001 2.719611 0.000000 7.357963 7.289935 7.627391 2.649642 4.656227 4.708679 6.920979 6.572919 2.222549 3.411048 1.105051 3.432558 2.242927 3.910239 6.964452 5.942286 5.961299 8.433113 6.778011 6.762477 2.724572 4.288449 3.860490 1.779802 0.000000 7.116265 7.743586 6.863550 3.164198 4.684224 4.704377 6.727018 6.350746 3.023469 2.202176 3.244648 1.104782 2.212338 4.034974 6.858269 5.799140 5.796989 7.951608 7.511092 6.631968 4.049647 2.429099 3.065855 3.963691 4.004118 0.000000 8.677363 9.362184 8.612835 4.186070 5.531041 6.120224 7.461070 7.559955 3.379609 2.213374 3.268276 1.103975 2.230016 5.176424 7.240243 6.750648 7.195111 8.249346 7.751152 8.296212 4.218050 2.814915 2.405769 3.493521 4.262454 1.774460 0.000000 8.990612 9.049397 8.756896 4.159674 6.144113 6.321734 8.375553 8.197110 3.378150 3.272359 2.213075 2.232706 1.103938 5.483148 8.243010 7.483888 7.602046 9.501858 8.381233 8.278803 4.228946 4.262177 3.516267 2.398052 2.804295 2.959949 2.395672 0.000000 7.494267 7.377644 7.044952 3.138310 5.387513 4.966094 7.715660 7.089570 3.028780 3.249144 2.212549 2.214993 1.106357 4.421588 7.894903 6.628755 6.292259 9.224483 8.153305 6.617282 4.067671 3.993954 3.981748 3.069205 2.446702 2.343298 2.957839 1.770293 0.000000 5.087941 5.313261 5.273060 1.021652 3.256118 2.445831 5.571466 4.630092 2.173988 3.120584 2.590799 3.233407 2.912147 2.029902 6.065217 4.339741 3.786367 7.485112 6.334482 4.501822 2.952189 3.394521 4.098471 3.657049 2.511220 3.116449 4.335065 3.971923 2.608921 0.000000 6.584928 8.611898 8.415650 4.500573 2.535258 4.911163 2.083062 3.995179 4.258001 4.171977 5.730134 5.673877 6.497646 3.853712 1.105359 2.657065 4.860551 2.179994 2.164943 7.582039 3.657122 3.543099 4.158124 5.887984 6.324437 5.925117 6.197955 7.328694 7.082046 5.499435 0.000000 4.947065 7.383540 7.359298 5.568928 3.256731 4.616763 1.022555 2.432535 6.057911 6.342981 7.558018 7.656727 8.341810 4.336374 2.177299 2.026477 3.769871 2.614355 3.095454 6.496627 5.565967 5.594865 6.698066 7.995233 7.839331 7.585331 8.400499 9.342372 8.602944 6.365354 2.964409 0.000000 8.393502 10.675337 10.496906 7.025021 4.947205 7.222936 3.420389 5.729764 6.698745 6.494047 8.095511 7.988870 8.888745 6.305794 2.182660 4.616650 6.879456 1.103704 2.800861 9.686721 5.984320 5.855446 6.238135 8.077323 8.705166 8.274382 8.339040 9.628565 9.551926 8.025588 2.533295 3.687546 0.000000 7.477189 9.879674 9.833116 7.208046 4.896543 6.851426 2.748476 4.911065 7.224617 7.266158 8.695522 8.741334 9.551637 6.219477 2.197789 4.111842 6.207451 1.107426 2.836709 8.988204 6.521715 6.557320 7.243889 8.843572 9.142706 8.882168 9.264333 10.413225 10.056882 8.148828 3.107010 2.531326 1.783085 0.000000 7.257002 9.726821 9.292810 6.662464 4.482766 6.431703 2.714487 4.729700 6.646260 6.346617 8.157012 7.720785 8.755575 5.748234 2.198054 3.863469 5.910657 1.104479 3.528085 8.639906 6.151945 5.483830 6.356840 8.365421 8.760415 7.765973 8.141173 9.606725 9.266049 7.586534 2.523814 2.767430 1.789676 1.795081 0.000000 6.624646 8.227370 8.697405 4.567076 2.884717 4.973043 2.736920 4.223771 4.381822 5.082865 5.595025 6.563258 6.829876 3.991334 2.189242 3.054589 4.968157 3.517549 1.103329 7.549285 3.409564 4.902126 5.075129 5.654071 5.817098 6.976423 7.268034 7.632979 7.355317 5.502429 2.497804 3.474755 3.813185 3.839420 4.364630 0.000000 8.090421 9.903637 10.192354 5.922217 4.170969 6.498218 3.451948 5.505132 5.443254 5.755664 6.636667 7.308086 7.779823 5.427014 2.192477 4.249932 6.428631 2.828507 1.105557 9.133090 4.459191 5.507233 5.449373 6.483618 7.053305 7.810822 7.801443 8.468465 8.469713 6.918432 2.507730 4.059816 2.614053 3.208989 3.832038 1.791117 0.000000 7.159572 9.061869 9.539969 6.159635 4.128737 6.107275 2.795037 4.666940 6.095733 6.638893 7.371483 8.152625 8.552819 5.348623 2.199643 3.712402 5.727352 2.821430 1.105682 8.415524 5.165989 6.277058 6.596368 7.425869 7.598211 8.485651 8.812885 9.373064 9.061330 7.084391 3.093921 3.052591 3.148225 2.643809 3.844001 1.794729 1.791717 0.000000 2.467847 2.085941 2.084203 3.913417 4.613691 2.169385 6.078433 3.982355 5.387558 6.142634 6.004768 6.258267 6.168013 3.457851 7.222295 4.750341 2.633328 8.452258 7.701948 1.101627 5.870799 5.922407 7.187516 7.055528 5.691555 5.676510 7.309331 7.190496 5.532862 3.432941 7.061861 6.400064 9.320184 8.802448 8.391485 7.019237 8.617375 8.081559 0.000000 C12H19F2N5S 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 0 0 284.2237063999998 AuxInfo=1/0/N:18,19,12,13,10,11,15,9,20,16,14,17,2,3,7,4,5,8,6,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:10.3,11.3,12.3,17.2,18.2,19.2/rA:39SFFNN2N2NN2CCCCCC3CC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s9;s9;s10;s11s12;s4s5s6;s7;s5s7s8;s1s6s8;s15;s15;s1s2s3;s9;s10;s10;s11;s11;s12;s12;s13;s13;s4;s15;s7;s18;s18;s18;s19;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2807370 0.1956238 0.1249557 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= 13203 NPrTT= 66179 LenC2= 11177 LenP2D= 34659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.90D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1338.57192774415 -1338.60896757153 -0.037039827374 -1338.94355941877 -0.334591847238 -1338.95301673751 -0.009457318739 -1338.96908568036 -0.016068942852 -1338.97207478416 -0.002989103803 -1338.97221767519 -0.000142891030 -1338.97224385744 -0.000026182254 -1338.97230716236 -0.000063304919 -1338.97230805609 -0.000000893726 -1338.97230835139 -0.000000295302 -1338.97230903479 -0.000000683393 -1338.97230911336 -0.000000078579 -1338.97230911503 -0.000000001667 -1338.97230911515 -0.000000000114 -1338.97230911516 -0.000000000011 -1338.97230911522 -0.000000000060 -1338.97230912 17 1.333559019830e+03 -6.576390151883e+03 2.188947386108e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203536 IEndB= 203536 NGot= 402653184 MDV= 402527051 LenX= 402527051 LenY= 402466094 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 3.66D+02 1.02D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.79D+02 3.14D+00. 117 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 8.25D-01 9.68D-02. 117 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 5.84D-04 4.13D-03. 72 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.33D-07 4.20D-05. 10 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 9.13D-12 3.51D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.72D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.981 -9.748 221.661 2.262 7.667 124.580 386.572 -19.869 394.849 5.350 24.336 199.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4011.400S 2017-10-18T10:52:55.000+02:00 -88.10949 -24.27572 -24.27526 -14.03572 -14.03423 -14.00938 -14.00494 -14.00321 -10.06815 -10.01997 -10.01810 -10.00818 -9.95312 -9.94830 -9.90853 -9.90449 -9.90256 -9.89982 -9.89916 -9.89256 -7.71115 -5.73425 -5.72918 -5.72052 -1.12902 -1.07709 -0.95962 -0.89741 -0.87205 -0.82222 -0.81086 -0.75736 -0.73105 -0.71702 -0.65859 -0.65153 -0.63290 -0.62228 -0.60853 -0.57930 -0.56191 -0.53001 -0.52754 -0.51392 -0.50287 -0.47970 -0.46758 -0.46263 -0.44626 -0.44069 -0.43414 -0.42871 -0.41857 -0.40761 -0.40571 -0.38421 -0.37565 -0.35981 -0.35465 -0.34564 -0.34447 -0.34272 -0.34108 -0.33196 -0.32616 -0.32257 -0.31681 -0.31445 -0.31102 -0.30867 -0.30675 -0.30412 -0.30386 -0.28441 -0.28216 -0.22899 -0.22328 -0.22021 -0.21756 -0.21030 -0.06044 -0.04884 -0.01397 0.00679 0.04412 0.04699 0.06438 0.06913 0.07255 0.07720 0.08472 0.09026 0.09684 0.09975 0.10120 0.10776 0.11942 0.12039 0.12810 0.13445 0.14094 0.14732 0.15373 0.16054 0.16431 0.16855 0.17428 0.17836 0.18099 0.18343 0.19619 0.20280 0.20473 0.20838 0.22309 0.23115 0.23537 0.24492 0.24852 0.25131 0.25926 0.26678 0.27313 0.27449 0.28607 0.28747 0.29081 0.29174 0.29384 0.29899 0.30545 0.30909 0.32018 0.32367 0.32494 0.33191 0.33795 0.34503 0.35257 0.35568 0.36479 0.38374 0.38942 0.39811 0.40726 0.41670 0.42017 0.43016 0.43662 0.43825 0.44599 0.45599 0.46352 0.47749 0.48832 0.49972 0.53672 0.54281 0.55257 0.55476 0.56455 0.57124 0.57424 0.59745 0.62346 0.63450 0.66083 0.66792 0.69123 0.70355 0.71579 0.73243 0.74929 0.77597 0.78506 0.80344 0.82740 0.83663 0.85131 0.85643 0.85963 0.86810 0.89514 0.90664 0.91553 0.93687 0.94489 0.95134 0.96126 0.99955 1.01123 1.01257 1.02193 1.02443 1.04078 1.04180 1.05179 1.06350 1.09103 1.09993 1.10308 1.11520 1.11882 1.12661 1.13356 1.14569 1.15720 1.19414 1.20859 1.23437 1.25193 1.26817 1.27548 1.32114 1.35648 1.41740 1.45309 1.47701 1.52420 1.57887 1.72010 1.92578 5.10977 5.11556 5.22007 7.41481 22.35305 22.41315 22.44633 22.45119 22.47275 22.50545 22.59231 22.60766 22.62319 22.62725 22.64501 22.67473 31.47031 31.48565 31.51310 31.55082 31.57238 52.88444 52.97566 191.67027 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 38 39 S F F N 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 H 0.270783 -0.179544 -0.179832 -0.347728 -0.120195 -0.109817 -0.343454 -0.049546 -0.063302 -0.446076 -0.509432 -0.425279 -0.449337 0.093791 -0.029686 0.062736 -0.281421 -0.710486 -0.671183 -0.100035 0.262493 0.245809 0.207549 0.219273 0.238359 0.226865 0.219241 0.227370 0.217982 0.325693 0.240253 0.328134 0.224737 0.207369 0.235023 0.246139 0.210257 0.206521 0.299980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S F F N N N N N C C C C C C C C C C C C 0.270783 -0.179544 -0.179832 -0.022035 -0.120195 -0.109817 -0.015320 -0.049546 0.199191 0.007281 -0.051800 0.020826 -0.003986 0.093791 0.210568 0.062736 -0.281421 -0.043357 -0.008267 0.199945 0.00000 3.10017130e+00 4.03335495e-01 1.24180370e-01 2.38981093e+02 -9.74808898e+00 2.21661381e+02 2.26246327e+00 7.66738889e+00 1.24579868e+02 -30.0682 -7.3524 -3.5777 0.0004 0.0010 0.0019 11.1562 20.5362 31.8975 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 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|A|A|A|A|A|A -25.3225 20.5251 31.8592 35.8537 46.2971 60.5667 65.2597 68.9413 80.6971 121.9750 152.3951 169.7027 177.9894 193.5239 208.0598 211.8184 249.4618 273.5944 309.8615 315.5160 336.6858 355.5091 402.0256 414.2236 444.3041 476.6727 509.6280 528.5760 549.4552 577.7874 610.9288 640.3023 649.1136 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