Gaussian 09 GINC-KIMIK2020 CBGUSER 000232765 EM64L-G09RevD.01 15-Dec-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 305.21150959999983 0 1 AuxInfo=1/0/N:17,16,15,18,19,13,14,11,12,20,10,9,21,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:32SFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;s10;s11;s9;s9;s10;s12;s15s16;s13;s14;s8s18s19;s2s3s4s12;s7;s11;s13;s14;s15;s16;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24311.inp" -scrdir="/scratch/" chk=000232765.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 000232765 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 32 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 5 6 7 9 21 21 21 10 22 20 31 32 13 14 11 15 12 23 16 21 18 24 19 25 17 26 17 27 28 20 29 20 30 1.449 1.4447 1.7429 1.7004 1.3444 1.3466 1.3429 1.4098 1.0291 1.3838 1.0045 1.0041 1.4056 1.4061 1.4102 1.4171 1.3977 1.0973 1.3971 1.5109 1.3854 1.0976 1.3852 1.0981 1.3904 1.0877 1.4016 1.0884 1.0911 1.4214 1.0859 1.4209 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 1 1 10 20 20 31 1 1 13 7 7 11 10 10 12 11 11 16 9 9 18 9 9 19 10 10 17 12 12 17 15 15 16 13 13 20 14 14 20 8 8 18 2 2 2 3 3 4 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 7 9 7 9 9 10 22 22 31 32 32 13 14 14 11 15 15 12 23 23 16 21 21 18 24 24 19 25 25 17 26 26 17 27 27 16 28 28 20 29 29 20 30 30 18 19 19 3 4 12 4 12 12 121.391 101.2514 110.6214 107.7055 109.9684 104.1381 126.6004 117.792 115.4586 121.1363 121.2052 116.6047 120.0991 120.5538 119.3396 121.6553 118.7649 119.5727 119.2294 120.436 120.259 121.4413 117.9542 120.6024 121.0662 119.5219 119.4093 121.0029 119.6815 119.3136 119.8304 120.2034 119.966 118.9603 121.6367 119.401 120.9161 119.7004 119.3832 119.2764 120.3285 120.3951 119.3479 120.196 120.4559 120.0302 120.0005 119.9601 103.0412 103.5059 116.3123 103.8507 114.1506 114.4183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 9 9 5 5 6 6 7 7 1 1 22 22 31 31 32 32 1 1 14 14 1 1 13 13 7 7 15 15 7 7 11 11 10 10 23 23 11 11 21 21 11 11 11 16 16 16 9 9 24 24 9 9 25 25 10 10 26 26 12 12 27 27 13 13 29 29 14 14 30 30 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 20 20 20 20 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 10 22 10 22 10 22 13 14 13 14 13 14 11 15 11 15 18 19 18 19 18 24 18 24 19 25 19 25 12 23 12 23 17 26 17 26 16 21 16 21 17 27 17 27 2 3 4 2 3 4 20 29 20 29 20 30 20 30 16 28 16 28 15 28 15 28 8 19 8 19 8 18 8 18 -169.9663 5.3735 -41.5772 133.7627 75.1726 -109.4876 -20.3103 158.6894 -157.1011 21.8985 87.735 -93.2653 11.4231 -167.5963 -164.0112 16.9695 174.6276 -6.472 6.7661 -174.3335 179.7431 0.3336 0.7313 -178.6781 -179.7941 -0.306 -0.7869 178.7012 -176.3723 6.7796 2.6393 -174.2088 177.3857 -2.4688 -1.6545 178.491 -1.7806 178.7435 175.0732 -4.4027 -0.101 -179.5917 179.3611 -0.1296 -171.8356 -51.994 67.4581 8.6839 128.5255 -112.0224 -0.0477 179.9478 179.3624 -0.6421 0.1568 -179.6674 -179.3332 0.8427 -0.2435 179.9492 179.6113 -0.196 1.1259 -179.0663 -179.3718 0.436 178.312 -0.5889 -1.6836 179.4156 -178.3663 0.5349 1.4574 -179.6415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 10049 LenP2D= 31869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.33D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00351 0.00425 0.00760 0.01593 0.01676 0.01810 0.01860 0.01889 0.01906 0.01947 0.01992 0.02010 0.02043 0.02071 0.02111 0.02127 0.02131 0.02155 0.02162 0.02188 0.02254 0.02269 0.02450 0.02808 0.07968 0.09852 0.10298 0.10559 0.11012 0.12331 0.13229 0.15263 0.15730 0.15908 0.15981 0.15997 0.16002 0.16007 0.16011 0.16066 0.16107 0.16595 0.20105 0.21013 0.21906 0.22023 0.22487 0.23451 0.23612 0.24584 0.24804 0.25032 0.25400 0.25950 0.26995 0.29244 0.30114 0.31934 0.33189 0.33925 0.33949 0.34702 0.35001 0.35159 0.35215 0.35329 0.36311 0.38741 0.39904 0.40905 0.41350 0.42093 0.43163 0.43684 0.43995 0.44293 0.45775 0.45925 0.46224 0.46935 0.47010 0.47380 0.47606 0.48421 0.51128 0.51443 0.54892 0.56781 0.87374 RFO step: Lambda=-2.51559225D-08. 1 2 3 0.00160223 0.00000103 0.00000000 0.00000080 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 3.07870 3.08063 3.76464 3.50225 2.69564 2.68045 2.67491 2.68300 1.96369 2.62111 1.92060 1.92047 2.66063 2.66164 2.68515 2.69063 2.66072 2.06726 2.67728 2.83870 2.65267 2.06817 2.65305 2.06881 2.66444 2.07234 2.66721 2.06692 2.06838 2.70333 2.07088 2.70132 2.07036 2.13351 1.76830 1.92391 1.92321 1.88418 1.80103 2.01202 1.74408 1.98071 2.11125 2.11237 2.05948 2.07093 2.06843 2.14378 2.06526 2.13808 2.07940 2.09148 2.08360 2.10803 2.11334 2.08031 2.08842 2.06718 2.10190 2.11398 2.06722 2.09907 2.11675 2.10076 2.08572 2.09671 2.07737 2.09887 2.10686 2.10330 2.09055 2.08905 2.10430 2.08888 2.09001 2.10434 2.08665 2.09219 2.10157 2.10213 2.07948 1.84053 1.84200 1.97122 1.86114 1.96919 1.96906 -2.68879 -0.55927 -0.40608 1.72343 1.60210 -2.55157 -0.48942 2.64162 -2.85986 0.27118 1.38730 -1.76485 -1.28608 1.88783 3.00044 -0.10883 -3.13391 0.01311 -0.00626 3.14076 3.13520 0.01026 0.00463 -3.12030 -3.13799 -0.01529 -0.00741 3.11528 -3.12129 0.00750 -0.01090 3.11789 3.08695 -0.05770 -0.02207 3.11646 0.02974 3.12021 -3.09887 -0.00840 -0.01524 3.14053 -3.10547 0.05030 -1.53821 0.54711 2.65783 1.55301 -2.64486 -0.53414 0.00527 -3.13678 3.13009 -0.01196 0.00027 -3.13963 -3.12223 0.02106 0.03686 -3.13067 -3.10166 0.01399 -0.01815 -3.13383 3.10920 -0.00648 3.13490 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0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00006 -0.00003 -0.00009 0.00005 0.00047 0.00049 0.00047 0.00049 0.00051 0.00053 0.00000 -0.00010 -0.00003 -0.00014 -0.00009 -0.00020 0.00085 0.00098 0.00091 0.00105 -0.00005 -0.00003 0.00005 0.00007 0.00001 -0.00007 0.00012 0.00003 -0.00001 -0.00002 -0.00011 -0.00012 0.00024 0.00040 0.00011 0.00027 -0.00027 -0.00016 -0.00013 -0.00002 0.00001 0.00025 -0.00016 0.00008 -0.00010 -0.00007 -0.00034 -0.00030 0.00067 0.00062 0.00055 0.00091 0.00086 0.00079 -0.00003 -0.00006 0.00005 0.00002 0.00002 0.00006 0.00003 0.00006 0.00004 0.00002 -0.00007 -0.00009 0.00008 0.00010 0.00004 0.00006 -0.00004 -0.00006 -0.00001 -0.00003 0.00005 0.00006 0.00001 0.00003 -0.00004 -0.00002 0.00057 -0.00004 -0.00003 0.00005 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 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0.00001 0.00000 -0.00002 -0.00003 -0.00006 -0.00004 0.00002 0.00003 0.00005 0.00003 0.00072 -0.00007 -0.00009 0.00018 -0.00010 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 -0.00010 -0.00003 -0.00001 0.00001 0.00006 -0.00013 -0.00021 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00005 -0.00002 -0.00006 0.00010 0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00001 -0.00001 0.00007 -0.00005 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00015 -0.00001 -0.00006 -0.00010 0.00011 0.00077 0.00053 0.00077 0.00053 0.00081 0.00057 0.00009 0.00009 0.00002 0.00003 0.00000 0.00000 0.00072 0.00083 0.00110 0.00122 -0.00004 -0.00001 0.00005 0.00008 -0.00009 0.00000 -0.00009 0.00000 0.00005 -0.00004 0.00005 -0.00004 0.00012 0.00014 0.00001 0.00003 -0.00010 -0.00003 0.00002 0.00008 -0.00001 0.00040 -0.00003 0.00037 -0.00001 0.00003 -0.00041 -0.00037 0.00137 0.00118 0.00111 0.00177 0.00158 0.00151 0.00009 0.00009 0.00000 0.00001 -0.00002 -0.00006 0.00007 0.00003 -0.00004 0.00003 -0.00010 -0.00004 0.00003 -0.00003 -0.00001 -0.00008 -0.00003 -0.00006 -0.00003 -0.00006 -0.00001 0.00002 0.00003 0.00006 3.07874 3.08066 3.76536 3.50218 2.69554 2.68063 2.67481 2.68299 1.96374 2.62110 1.92060 1.92047 2.66064 2.66165 2.68512 2.69066 2.66073 2.06726 2.67727 2.83869 2.65266 2.06816 2.65305 2.06881 2.66441 2.07235 2.66723 2.06692 2.06837 2.70333 2.07087 2.70132 2.07036 2.13357 1.76820 1.92388 1.92320 1.88419 1.80110 2.01189 1.74386 1.98068 2.11124 2.11238 2.05948 2.07095 2.06843 2.14376 2.06527 2.13807 2.07940 2.09151 2.08362 2.10798 2.11332 2.08024 2.08851 2.06719 2.10188 2.11399 2.06723 2.09910 2.11670 2.10074 2.08573 2.09671 2.07735 2.09893 2.10681 2.10333 2.09055 2.08902 2.10431 2.08887 2.09001 2.10434 2.08665 2.09220 2.10156 2.10213 2.07948 1.84045 1.84215 1.97121 1.86108 1.96909 1.96917 -2.68802 -0.55874 -0.40531 1.72396 1.60291 -2.55100 -0.48933 2.64171 -2.85984 0.27120 1.38729 -1.76485 -1.28536 1.88867 3.00155 -0.10761 -3.13395 0.01310 -0.00621 3.14084 3.13511 0.01026 0.00454 -3.12030 -3.13793 -0.01533 -0.00736 3.11525 -3.12117 0.00764 -0.01090 3.11791 3.08685 -0.05773 -0.02206 3.11655 0.02973 3.12060 -3.09890 -0.00803 -0.01525 3.14056 -3.10589 0.04993 -1.53683 0.54830 2.65894 1.55477 -2.64328 -0.53263 0.00536 -3.13668 3.13009 -0.01196 0.00025 -3.13969 -3.12215 0.02109 0.03682 -3.13064 -3.10176 0.01396 -0.01812 -3.13386 3.10919 -0.00655 3.13487 -0.01211 -0.00627 3.12994 -3.13775 0.00923 0.00219 -3.13402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000008 0.006792 0.001602 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.660000e-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 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 5 6 7 9 21 21 21 10 22 20 31 32 13 14 11 15 12 23 16 21 18 24 19 25 17 26 17 27 28 20 29 20 30 1.6292 1.6302 1.9922 1.8533 1.4265 1.4184 1.4155 1.4198 1.0391 1.387 1.0163 1.0163 1.4079 1.4085 1.4209 1.4238 1.408 1.0939 1.4168 1.5022 1.4037 1.0944 1.4039 1.0948 1.41 1.0966 1.4114 1.0938 1.0945 1.4305 1.0959 1.4295 1.0956 -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|-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 5 5 5 6 6 7 1 1 10 20 20 31 1 1 13 7 7 11 10 10 12 11 11 16 9 9 18 9 9 19 10 10 17 12 12 17 15 15 16 13 13 20 14 14 20 8 8 18 2 2 2 3 3 4 1 1 1 1 1 1 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 6 7 9 7 9 9 10 22 22 31 32 32 13 14 14 11 15 15 12 23 23 16 21 21 18 24 24 19 25 25 17 26 26 17 27 27 16 28 28 20 29 29 20 30 30 18 19 19 3 4 12 4 12 12 122.2411 101.3159 110.2317 110.1918 107.9556 103.1916 115.2803 99.9282 113.4861 120.9655 121.0302 117.9997 118.6555 118.5122 122.8294 118.3308 122.5027 119.1411 119.8331 119.3814 120.7814 121.0853 119.1928 119.6574 118.4409 120.4298 121.1223 118.4427 120.2676 121.2806 120.3644 119.503 120.1324 119.0245 120.2562 120.7143 120.5101 119.7799 119.6935 120.5677 119.6838 119.7485 120.5701 119.556 119.8738 120.4109 120.4432 119.1453 105.4546 105.5391 112.9428 106.6352 112.8265 112.8187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 9 9 5 5 6 6 7 7 1 1 22 22 31 31 32 32 1 1 14 14 1 1 13 13 7 7 15 15 7 7 11 11 10 10 23 23 11 11 21 21 11 11 11 16 16 16 9 9 24 24 9 9 25 25 10 10 26 26 12 12 27 27 13 13 29 29 14 14 30 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 20 20 20 20 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 21 21 21 21 21 21 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 10 22 10 22 10 22 13 14 13 14 13 14 11 15 11 15 18 19 18 19 18 24 18 24 19 25 19 25 12 23 12 23 17 26 17 26 16 21 16 21 17 27 17 27 2 3 4 2 3 4 20 29 20 29 20 30 20 30 16 28 16 28 15 28 15 28 8 19 8 19 8 18 8 -154.0561 -32.0438 -23.2668 98.7455 91.7934 -146.1943 -28.042 151.3536 -163.8581 15.5374 79.4862 -101.1182 -73.6868 108.1649 171.9126 -6.2357 -179.5597 0.7513 -0.3588 179.9522 179.6335 0.5879 0.2655 -178.78 -179.7934 -0.8761 -0.4246 178.4927 -178.8368 0.4297 -0.6248 178.6417 176.8691 -3.3059 -1.2647 178.5602 1.7037 178.7746 -177.5523 -0.4814 -0.873 179.9392 -177.9305 2.8817 -88.1328 31.3473 152.2826 88.9807 -151.5393 -30.604 0.3021 -179.7241 179.3407 -0.6854 0.0154 -179.8878 -178.8904 1.2064 2.1119 -179.3744 -177.7119 0.8018 -1.0401 -179.5551 178.1439 -0.3711 179.6165 -0.6905 -0.3574 179.3357 -179.7794 0.5276 0.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.21150959999983 AuxInfo=1/0/N:17,16,15,18,19,13,14,11,12,20,10,9,21,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:32SFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;s10;s11;s9;s9;s10;s12;s15s16;s13;s14;s8s18s19;s2s3s4s12;s7;s11;s13;s14;s15;s16;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.738435 0.000000 5.344005 2.106570 0.000000 5.728392 2.110477 2.117204 0.000000 1.449007 8.115548 6.785831 7.039661 0.000000 1.444686 6.151214 4.666939 4.803241 2.523390 0.000000 1.742928 6.111026 5.208333 5.386865 2.474458 2.580015 0.000000 5.889991 8.563928 6.920142 8.740028 6.540543 6.530753 6.533126 0.000000 1.700434 6.806764 5.195040 6.183968 2.593580 2.580011 2.716084 4.189578 0.000000 2.820501 4.844562 4.263157 4.363132 3.831880 3.159452 1.409759 6.834491 3.469526 0.000000 3.205626 3.681113 2.923706 3.044207 4.497580 2.959472 2.462282 6.817527 3.688459 1.410216 0.000000 4.593448 2.427129 2.400195 2.400813 5.886241 4.271659 3.724596 7.458280 4.893375 2.422215 1.397673 0.000000 2.695277 7.974154 6.425357 7.520171 2.953953 3.842818 3.491116 3.685400 1.405609 4.394956 4.879212 6.031185 0.000000 2.701759 6.035883 4.228251 5.565206 3.863152 2.952751 3.553433 3.685203 1.406102 3.828353 3.559096 4.519692 2.426871 0.000000 4.086390 5.057346 5.000425 5.004642 4.883351 4.559414 2.432750 7.545490 4.607126 1.417091 2.443233 2.792684 5.289147 4.979886 0.000000 5.459512 2.823944 3.533600 3.428910 6.618167 5.385212 4.224149 8.096949 5.746571 2.815572 2.437727 1.397098 6.701701 5.514581 2.429029 0.000000 5.237839 4.223615 4.699879 4.619430 6.179433 5.485605 3.705180 8.135971 5.615675 2.429338 2.805011 2.410924 6.370688 5.701220 1.390426 1.401571 0.000000 3.988083 8.421889 6.821813 8.217567 4.326139 4.982698 4.692813 2.429806 2.430024 5.385195 5.738927 6.720642 1.385446 2.809819 6.166275 7.349039 7.095350 0.000000 3.991968 6.586182 4.774108 6.448038 4.999730 4.323212 4.739104 2.429017 2.429520 4.925917 4.650720 5.383587 2.808649 1.385243 5.898175 6.267924 6.490942 2.461037 0.000000 4.506527 7.792426 6.099097 7.746849 5.193022 5.182553 5.217497 1.383776 2.806111 5.612956 5.643540 6.437265 2.421967 2.422253 6.438406 7.152281 7.148832 1.421410 1.420921 0.000000 5.455725 1.344382 1.346578 1.342931 6.835800 4.811091 4.954290 7.824912 5.630998 3.793334 2.493225 1.510909 6.869880 4.937169 4.303433 2.526645 3.804992 7.437279 5.671109 6.908976 0.000000 2.402004 6.912111 6.170406 6.239295 2.559247 3.397539 1.029143 7.086771 3.392517 2.072166 3.341953 4.488677 3.844087 4.413234 2.572939 4.749476 3.954988 5.071021 5.520102 5.801153 5.817122 0.000000 2.823371 4.015243 2.766938 2.932764 4.193522 2.165613 2.720738 6.641905 3.357008 2.181864 1.097292 2.168684 4.699663 3.106241 3.440767 3.427720 3.900065 5.584907 4.309380 5.426268 2.688252 3.705100 0.000000 2.846414 8.704747 7.264100 8.162149 2.565720 4.173739 3.527762 4.574695 2.168192 4.655231 5.378086 6.599379 1.097641 3.420698 5.444787 7.172353 6.658430 2.148898 3.906168 3.418255 7.571840 3.595505 5.262232 0.000000 2.860182 5.231445 3.323145 4.585743 4.201477 2.579703 3.639312 4.573347 2.170767 3.657829 3.012977 3.890033 3.422171 1.098137 4.898860 5.059611 5.471714 3.907852 2.148097 3.418085 4.081697 4.617905 2.351780 4.326912 0.000000 4.388697 6.119720 6.061075 6.064425 4.891393 5.104085 2.659604 7.858427 4.944965 2.177671 3.430806 3.880415 5.385146 5.548580 1.087749 3.412169 2.151130 6.288499 6.429817 6.764748 5.391177 2.366812 4.343607 5.341106 5.632878 0.000000 6.522433 2.514535 3.826984 3.651084 7.702455 6.379311 5.312060 8.779181 6.738440 3.903844 3.429980 2.175254 7.683622 6.387370 3.407065 1.088408 2.155646 8.239596 7.026929 7.936816 2.762579 5.816624 4.333714 8.195202 5.886759 4.298689 0.000000 6.196836 4.870908 5.622122 5.497659 7.033310 6.530677 4.581405 8.849535 6.545847 3.418794 3.896074 3.398872 7.175462 6.675228 2.151109 2.157708 1.091142 7.844010 7.381310 7.937877 4.681530 4.654326 4.990681 7.396169 6.508759 2.474372 2.471270 0.000000 4.844193 9.408858 7.865134 9.268717 4.941039 5.939906 5.468793 2.676309 3.414049 6.229472 6.710042 7.680700 2.148919 3.895666 6.885554 8.210235 7.843751 1.085856 3.447210 2.182049 8.457406 5.690847 6.615261 2.472842 4.993674 6.871121 9.091092 8.507882 0.000000 4.849762 6.308176 4.457456 6.325556 5.959985 4.943169 5.537657 2.676582 3.413684 5.514837 5.001923 5.509725 3.895320 2.148014 6.454574 6.430184 6.853407 3.448465 1.086671 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74089 1.22759 0.97489 1.00625 1.15131 0.38391 1.79992 1.80131 1.79807 0.20769 0.20756 0.20855 0.75259 0.76928 0.72410 0.31022 0.39898 0.37204 1.13094 0.86129 1.02789 0.89223 1.25904 1.27272 1.41821 0.38924 0.40037 0.49194 1.13095 0.86130 1.02652 0.89868 1.32622 1.34560 1.27708 0.43006 0.45579 0.39779 1.13095 0.86129 1.02799 0.89763 1.34119 1.29107 1.31544 0.44923 0.40002 0.42158 1.13252 0.85905 0.95668 1.02167 1.12999 1.09003 1.19457 0.38375 0.35399 0.44445 1.13252 0.85905 0.95690 1.02234 1.11455 1.23782 1.06544 0.36293 0.45509 0.32669 1.15917 0.83105 0.79974 0.85983 1.02730 1.12728 0.95356 0.30376 0.42793 0.31273 1.15902 0.83138 0.81518 0.75043 1.02894 1.00260 1.13432 0.27550 0.24517 0.43269 1.17411 0.81396 0.74169 0.51685 0.91388 0.87325 0.92413 0.09171 -0.04124 0.14242 1.17440 0.81405 0.76865 0.26861 0.81434 0.80342 0.95317 -0.01003 0.09268 -0.25933 1.17426 0.81394 0.74561 0.56399 0.86586 0.83866 0.95195 0.12874 0.16655 0.21657 1.17427 0.81399 0.75452 0.40800 0.88437 0.85896 0.89696 -0.01544 0.10474 -0.15795 1.17438 0.81402 0.75540 0.53057 0.87790 0.92562 0.81294 0.03424 0.09012 0.19384 1.17438 0.81399 0.75722 0.52482 0.91761 0.89073 0.80852 0.14112 -0.04896 0.16155 1.17432 0.81410 0.75090 0.53643 0.89030 0.83684 0.91287 0.18916 0.22038 0.10447 1.17432 0.81407 0.74838 0.56275 0.89252 0.83962 0.90847 0.21351 0.21986 0.05806 1.17439 0.81412 0.75760 0.50395 0.86471 0.81196 0.94467 0.05505 0.13333 0.11525 1.17428 0.81414 0.74621 0.52898 0.91252 0.89363 0.84675 0.18960 0.10482 0.18756 1.17428 0.81414 0.74577 0.53718 0.87923 0.92057 0.85464 0.08519 0.19976 0.21207 1.17446 0.81408 0.77513 0.30717 0.88792 0.83851 0.82747 -0.10968 -0.06354 0.02781 1.17465 0.81374 0.82512 0.25846 0.76237 0.74448 0.86889 0.10105 0.09239 0.11767 0.48035 0.16589 0.50436 0.18167 0.50914 0.21865 0.50862 0.23399 0.51777 0.24768 0.51473 0.21926 0.51710 0.24706 0.51725 0.24302 0.51634 0.23919 0.49965 0.18402 0.50023 0.18596 5.7439 5.9533 3.7553 9.0850 -113.6847 -129.6549 -119.3238 23.5796 -9.2784 -11.8842 7.2031 -8.7671 1.5640 23.5796 -9.2784 -11.8842 98.2268 113.5703 24.2129 21.4050 103.1794 24.1580 -27.2126 7.4074 -17.2650 -34.0349 -4923.4727 -1930.2821 -1255.3413 502.3387 200.1923 369.4292 85.1039 223.3610 157.5806 -1054.5994 -1134.0271 -513.6831 42.2897 -3.4103 4.1219 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 0 305.21150959999983 AuxInfo=1/0/N:17,16,15,18,19,13,14,11,12,20,10,9,21,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:32SFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;s10;s11;s9;s9;s10;s12;s15s16;s13;s14;s8s18s19;s2s3s4s12;s7;s11;s13;s14;s15;s16;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.631215 0.000000 5.451284 2.263871 0.000000 6.773302 2.262811 2.272702 0.000000 1.629176 8.059320 7.021880 8.342892 0.000000 1.630197 6.698976 5.277018 6.287610 2.854030 0.000000 1.992160 5.560697 5.067400 6.084390 2.810089 2.977946 0.000000 6.042125 7.350341 5.855592 8.125064 6.780248 6.724092 6.782938 0.000000 1.853311 6.266832 4.832023 6.654527 2.859594 2.820477 3.014729 4.188818 0.000000 2.898316 4.522485 4.221308 4.842997 4.050209 3.220718 1.419783 7.251635 3.765366 0.000000 3.495091 3.265903 2.824612 3.680823 4.905233 3.670171 2.439171 6.517837 3.704630 1.420921 0.000000 4.756833 2.441707 2.433453 2.430934 6.209993 4.589351 3.730766 7.386030 4.964316 2.447855 1.407991 0.000000 2.814192 6.930625 5.711642 7.668504 3.176334 4.098730 3.648680 3.726390 1.407947 4.636528 4.616999 5.935654 0.000000 2.812588 5.804420 3.997627 5.929830 4.090413 3.067301 3.886079 3.726050 1.408479 4.194091 3.710336 4.698704 2.473120 0.000000 3.905183 5.029402 5.046215 5.047695 4.859338 3.885533 2.493097 8.653774 5.076068 1.423821 2.452889 2.814826 5.986990 5.465919 0.000000 5.442287 3.285931 3.692776 2.833249 6.775815 5.098292 4.265472 8.768066 6.028079 2.846651 2.459572 1.416755 7.045304 5.872820 2.449649 0.000000 5.082205 4.518888 4.835313 4.223739 6.188633 4.791988 3.772223 9.321191 6.064569 2.458630 2.828724 2.437152 7.055213 6.188910 1.409961 1.411427 0.000000 4.120150 7.140375 5.854201 8.004644 4.552971 5.219576 4.866104 2.445220 2.415634 5.688792 5.380191 6.576305 1.403732 2.840528 7.092304 7.824131 8.035131 0.000000 4.119358 6.053665 4.201810 6.361496 5.230754 4.458618 5.045024 2.444684 2.416288 5.333908 4.625880 5.486922 2.840927 1.403934 6.658182 6.788689 7.286843 2.466113 0.000000 4.655098 6.729668 5.176657 7.413409 5.437601 5.383856 5.468960 1.387030 2.801794 5.999888 5.393688 6.386402 2.461580 2.460854 7.399692 7.719700 8.150505 1.430542 1.429475 0.000000 5.756095 1.426469 1.418433 1.415503 7.286440 5.559864 4.948445 7.085016 5.530956 3.818338 2.510420 1.502177 6.433124 4.951003 4.316728 2.523860 3.813194 6.778437 5.393919 6.312188 0.000000 2.400489 6.414962 6.054825 6.902573 2.651926 3.367441 1.039138 7.635877 3.755416 2.066766 3.335281 4.507990 4.257475 4.760090 2.613356 4.791831 4.011678 5.561979 5.953654 6.308387 5.828456 0.000000 3.365053 3.335531 2.525682 4.031688 4.785651 3.776454 2.648071 5.446872 3.029222 2.177381 1.093946 2.180748 3.823664 2.949744 3.442835 3.452579 3.922304 4.413528 3.682321 4.360416 2.725975 3.667420 0.000000 2.931611 7.535536 6.533766 8.373541 2.753679 4.438259 3.584501 4.622235 2.177373 4.797835 5.052758 6.437606 1.094426 3.457557 6.059849 7.428886 7.255135 2.180903 3.935041 3.460664 7.099665 3.954445 4.395034 0.000000 2.925854 5.622868 3.669002 5.346273 4.385521 2.584283 3.998879 4.623695 2.176406 4.019258 3.503007 4.282264 3.456609 1.094767 5.121596 5.345845 5.698578 3.934844 2.183034 3.461159 4.557849 4.857707 2.987735 4.348067 0.000000 4.069125 6.098518 6.109380 6.112182 4.687846 4.109029 2.738284 9.328156 5.512918 2.183524 3.445698 3.911184 6.349289 6.088139 1.096637 3.442315 2.177843 7.568655 7.350491 8.024768 5.413215 2.421833 4.347494 6.256272 5.781287 0.000000 6.482746 3.373869 4.032736 2.520474 7.843445 6.018314 5.359089 9.507109 7.005835 3.940338 3.447770 2.182913 8.043017 6.721736 3.443431 1.093768 2.182989 8.747940 7.552591 8.535267 2.735613 5.871215 4.353466 8.474350 6.127050 4.349174 0.000000 5.948042 5.338532 5.800186 4.879236 6.934383 5.560679 4.660376 10.409505 7.070044 3.448535 3.923260 3.430648 8.066716 7.217082 2.172320 2.172708 1.094537 9.090153 8.345995 9.228685 4.693735 4.722187 5.016809 8.210135 6.676979 2.504130 2.512296 0.000000 4.980945 7.876566 6.758500 8.921728 5.158380 6.201088 5.599591 2.687589 3.412453 6.514291 6.258695 7.469328 2.166781 3.936368 7.910048 8.713089 8.893295 1.095860 3.459919 2.191598 7.654157 6.205087 5.291091 2.512159 5.030639 8.335341 9.644397 9.940907 0.000000 4.977948 6.049138 4.026463 6.142911 6.191914 5.038856 5.870362 2.689221 3.412015 5.955165 5.075599 5.697840 3.936514 2.165361 7.207060 7.004161 7.662959 3.460696 1.095589 2.191769 5.356261 6.815698 4.180626 5.030604 2.512934 7.978537 7.644377 8.704544 4.368463 0.000000 6.622576 7.342664 5.739205 7.969973 7.501498 7.106082 7.377634 1.016338 4.791906 7.692085 6.823993 7.535827 4.555422 4.054559 9.059291 8.929106 9.603709 3.371988 2.658893 2.099387 7.058791 8.282923 5.770895 5.518655 4.784863 9.803029 9.580126 10.686233 3.701470 2.469599 0.000000 6.623546 8.007187 6.687435 8.958703 7.182489 7.463475 7.294412 1.016268 4.792209 7.872326 7.207189 8.131874 4.055364 4.555348 9.291797 9.512145 10.019537 2.659920 3.371624 2.099979 7.860673 8.090242 6.125691 4.783406 5.520070 9.922001 10.276900 11.109827 2.468287 3.703053 1.742280 0.000000 0.3438567 0.2030933 0.1416481 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= 232 232 233 233 233 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59813 LenC2= 9971 LenP2D= 31393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 235 235 235 236 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1457.34676960065 -1457.31157063184 0.035198968812 -1457.77530627345 -0.463735641611 -1457.82182711883 -0.046520845379 -1457.96938900560 -0.147561886768 -1457.97864370492 -0.009254699325 -1457.98046507101 -0.001821366090 -1457.98080200135 -0.000336930332 -1457.98083879096 -0.000036789620 -1457.98084018211 -0.000001391145 -1457.98074947035 0.000090711763 -1457.98074971905 -0.000000248707 -1457.98074972021 -0.000000001156 -1457.98075005956 -0.000000339351 -1457.98075006387 -0.000000004311 -1457.98075006458 -0.000000000705 -1457.98075006467 -0.000000000087 -1457.98075006466 0.000000000005 -1457.98075006 18 1.454393473408e+03 -7.185127105008e+03 2.396383930956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.25983472e+00 2.34220479e+00 1.47744747e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006915476 0.081775709 0.075272471 -0.045660250 0.044686569 0.032797471 0.058642046 0.027701932 -0.037758257 -0.027667913 -0.063037050 -0.029668039 0.115669691 -0.129830792 0.048322760 -0.116883047 -0.025204016 -0.141725132 -0.029488974 0.005437856 0.039872075 -0.001443238 -0.005074201 -0.001357589 0.033283663 0.058641908 -0.011456883 0.009236642 -0.004171654 -0.002971956 0.002895764 -0.002304321 -0.009655294 -0.007209840 0.007130365 -0.006578976 0.004181151 -0.015638937 0.010912871 -0.017388219 -0.006273339 -0.006290315 0.005111497 -0.003821487 -0.001013598 -0.008633031 0.006367980 0.003958683 -0.006240423 0.002536550 0.007995313 -0.002345285 0.004579119 -0.003838186 0.006065838 0.002197073 0.002193906 0.004137497 0.011286421 0.000009898 0.015678396 -0.011730655 0.034222670 0.006122553 -0.000354224 -0.009278116 -0.000766207 0.000655342 0.003269494 -0.001040086 -0.000156061 -0.001186424 0.002182985 -0.000111605 0.000214765 0.003918790 -0.001895975 0.004163994 -0.002866056 0.002673809 -0.002106847 -0.000659792 0.000430126 0.002519129 0.005486501 0.001160805 0.002502186 -0.001853420 0.004096025 -0.002973964 -0.005910235 0.007761906 -0.006463104 0.010358475 0.000484823 0.006094994 0.141725132 0.033340045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1458.06906971911 -1458.06912280755 -0.000053088436 -1458.06912058661 0.000002220944 -1458.06912303917 -0.000002452562 -1458.06912324081 -0.000000201640 -1458.06912331572 -0.000000074908 -1458.06912334345 -0.000000027731 -1458.06912334381 -0.000000000362 -1458.06912334384 -0.000000000028 -1458.06912334387 -0.000000000030 -1458.06912334 10 1.452121925134e+03 -7.071635490563e+03 2.341619572291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.295707 -24.307055 -24.306949 -24.299798 -18.772459 -18.770467 -14.038812 -14.038392 -10.154722 -9.984800 -9.970813 -9.956916 -9.954347 -9.940267 -9.939087 -9.937246 -9.936502 -9.936082 -9.934648 -9.931047 -9.929755 -7.887277 -5.907357 -5.905247 -5.904277 -1.188858 -1.115469 -1.107589 -0.974717 -0.884461 -0.872688 -0.855861 -0.800926 -0.798954 -0.730130 -0.711810 -0.708035 -0.691092 -0.646058 -0.634107 -0.589629 -0.577712 -0.574886 -0.557242 -0.523996 -0.515400 -0.514714 -0.506699 -0.502781 -0.473412 -0.466858 -0.454733 -0.443580 -0.426212 -0.422606 -0.419685 -0.409972 -0.404890 -0.392133 -0.390887 -0.389689 -0.375271 -0.372313 -0.368238 -0.366037 -0.359585 -0.352019 -0.349308 -0.343774 -0.334056 -0.333028 -0.309268 -0.284454 -0.269063 -0.258901 -0.255158 -0.254298 -0.246451 -0.241982 -0.213530 -0.205687 -0.119426 -0.080934 -0.072822 -0.063334 -0.047620 -0.019381 0.004946 0.012440 0.028859 0.037888 0.039752 0.045228 0.067404 0.080473 0.081817 0.087843 0.092145 0.106664 0.117058 0.130749 0.137088 0.139408 0.147301 0.153084 0.156200 0.166466 0.185025 0.200509 0.203412 0.211889 0.228758 0.240469 0.248473 0.255221 0.266832 0.269710 0.281826 0.283528 0.285308 0.301274 0.305151 0.313584 0.321761 0.323301 0.330504 0.339460 0.345649 0.350529 0.357461 0.361130 0.367199 0.370172 0.373556 0.377478 0.383284 0.386580 0.390504 0.395167 0.406896 0.416698 0.423910 0.427672 0.429943 0.438978 0.448316 0.454349 0.462246 0.481298 0.489692 0.501210 0.510886 0.557492 0.574328 0.590498 0.592946 0.600634 0.603499 0.609582 0.617988 0.622255 0.640566 0.647598 0.657820 0.670044 0.692186 0.701410 0.707374 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6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74108 1.22731 0.97859 1.00427 1.14872 0.59763 1.79686 1.79696 1.79638 0.20895 0.20920 0.20935 0.69941 0.69799 0.68979 0.39735 0.46652 0.41631 1.13104 0.86124 1.03148 0.91284 1.40115 1.18423 1.31907 0.50190 0.36871 0.45420 1.13103 0.86124 1.02993 0.91358 1.24041 1.40377 1.26555 0.41125 0.48961 0.42468 1.13103 0.86124 1.03055 0.91229 1.17447 1.41741 1.31817 0.37074 0.49685 0.45312 1.13288 0.85889 0.98108 1.01483 1.01185 1.13126 1.11360 0.38867 0.44617 0.45255 1.13288 0.85888 0.98249 1.01346 1.06504 1.16990 1.01938 0.41955 0.46666 0.38551 1.15979 0.83037 0.86176 0.91049 0.98043 1.06837 0.86512 0.22963 0.38764 0.26352 1.15903 0.83141 0.81225 0.75925 1.06173 1.04148 1.05293 0.33432 0.30975 0.32223 1.17437 0.81398 0.74367 0.58419 0.89195 0.81254 0.89452 0.10972 0.04970 0.03445 1.17440 0.81404 0.76628 0.33238 0.84318 0.88359 0.84381 -0.13002 -0.05322 0.11873 1.17436 0.81392 0.75354 0.57610 0.93553 0.86674 0.81632 0.15609 0.15652 0.18664 1.17429 0.81405 0.75647 0.39492 0.94015 0.85033 0.84145 -0.20109 -0.02984 0.13870 1.17440 0.81406 0.75702 0.53451 0.85200 0.86043 0.89688 0.07276 0.05283 0.19247 1.17440 0.81405 0.75651 0.53566 0.88847 0.86415 0.85875 0.18597 0.05627 0.06310 1.17441 0.81406 0.75621 0.55300 0.91363 0.87373 0.81727 0.06270 0.17410 0.22634 1.17438 0.81406 0.75372 0.56769 0.94315 0.86161 0.80628 0.16113 0.11253 0.17028 1.17441 0.81414 0.75823 0.51462 0.93118 0.86858 0.80735 0.05435 0.09317 0.16319 1.17432 0.81417 0.74630 0.54102 0.88857 0.87620 0.86781 0.20025 0.17114 0.10596 1.17431 0.81416 0.74566 0.54574 0.86395 0.87599 0.89409 0.11253 0.17077 0.20056 1.17447 0.81412 0.77372 0.30674 0.86568 0.81015 0.87227 -0.06277 0.01578 -0.08499 1.17490 0.81370 0.81727 0.35781 0.68615 0.83801 0.75427 0.10278 0.09785 0.09237 0.49203 0.20916 0.50882 0.20199 0.50798 0.21466 0.50625 0.20268 0.51274 0.24817 0.51151 0.22295 0.51410 0.24616 0.51314 0.25392 0.51274 0.24962 0.49316 0.18757 0.49350 0.18935 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 S F F F O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.917339 -0.165852 -0.171062 -0.165859 -0.531779 -0.513753 -0.557117 -0.684367 -0.109093 0.406831 -0.435766 0.320585 -0.207357 -0.197323 -0.365438 -0.364830 -0.179220 -0.385734 -0.397764 0.514833 0.264896 0.298811 0.289194 0.277355 0.291069 0.239090 0.265550 0.239740 0.232943 0.237644 0.319278 0.317158 0.00000 8.72442458e-01 1.64780510e+00 -5.02522543e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2175 4.1883 -0.1277 4.7408 -108.9084 -134.1483 -118.3309 35.7901 -15.3744 -14.9527 11.5541 -13.6857 2.1317 35.7901 -15.3744 -14.9527 -50.3146 35.4951 -113.4610 4.8663 70.7326 -32.9466 -29.0131 -3.7939 -54.3123 -11.5927 -4805.6179 -2455.6275 -1376.9877 674.3419 323.9262 441.8518 366.0112 435.2702 364.3481 -1143.9775 -1106.3140 -523.1976 53.2699 -26.0020 164.0339 0 -1458.0691233 5.963E-9 1.481E-5 8.5901899,-10.1750202,1.5848304,26.6090539,-11.4304536,-11.1169989 C01 [X(C13H11F3N2O2S1)] 0.8724425 1.6478051 -0.0502523 @ 0.000055567 -0.000013821 -0.000041116 0.000015418 -0.000027135 -0.000003855 0.000001751 0.000006041 -0.000012479 0.000013576 0.000000720 -0.000011662 -0.000011663 0.000010741 -0.000003003 -0.000011814 -0.000005279 -0.000014559 -0.000029279 0.000027674 0.000060549 0.000000545 0.000000598 0.000000781 -0.000003187 -0.000014420 0.000006516 -0.000001927 0.000002308 -0.000019572 -0.000007023 -0.000020399 -0.000003885 0.000039168 0.000040862 0.000023637 -0.000002312 0.000004768 -0.000000711 0.000005610 0.000007190 0.000000074 0.000007324 -0.000007761 0.000004608 -0.000011817 0.000004383 -0.000001839 0.000003543 -0.000000290 -0.000014674 0.000002386 -0.000002755 0.000002947 -0.000005099 -0.000000379 -0.000003522 0.000000525 0.000004873 0.000004393 -0.000048224 -0.000005137 0.000012074 0.000002804 -0.000013371 -0.000003895 -0.000008367 0.000002023 0.000005169 -0.000000635 0.000000748 0.000000286 0.000000150 0.000002714 -0.000003141 -0.000002781 0.000001060 0.000003419 -0.000003022 -0.000010533 0.000005577 0.000000678 -0.000000307 0.000000761 -0.000000410 0.000000602 -0.000000313 0.000000560 0.000000848 0.000001796 -0.000000841 0.000001877 0.000003436 -0.000001201 0.000001557 0.000002204 305.21150959999983 AuxInfo=1/0/N:17,16,15,18,19,13,14,11,12,20,10,9,21,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:32SFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;s10;s11;s9;s9;s10;s12;s15s16;s13;s14;s8s18s19;s2s3s4s12;s7;s11;s13;s14;s15;s16;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000232765 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H11F3N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.21150959999983 0 1 AuxInfo=1/0/N:17,16,15,18,19,13,14,11,12,20,10,9,21,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:32SFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;s10;s11;s9;s9;s10;s12;s15s16;s13;s14;s8s18s19;s2s3s4s12;s7;s11;s13;s14;s15;s16;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13659.inp" -scrdir="/scratch/" chk=000232765-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 000232765 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 32 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000145 0.000047 0.096977 0.030270 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.320175e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1819.8249029225 240 560 240 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.21150959999983 AuxInfo=1/0/N:17,16,15,18,19,13,14,11,12,20,10,9,21,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:32SFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;s10;s11;s9;s9;s10;s12;s15s16;s13;s14;s8s18s19;s2s3s4s12;s7;s11;s13;s14;s15;s16;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.631216 0.000000 5.451284 2.263872 0.000000 6.773302 2.262812 2.272703 0.000000 1.629176 8.059321 7.021880 8.342892 0.000000 1.630197 6.698976 5.277018 6.287610 2.854030 0.000000 1.992160 5.560698 5.067400 6.084390 2.810089 2.977945 0.000000 6.042125 7.350341 5.855591 8.125064 6.780247 6.724092 6.782938 0.000000 1.853311 6.266833 4.832023 6.654528 2.859594 2.820477 3.014729 4.188818 0.000000 2.898315 4.522486 4.221308 4.842997 4.050209 3.220718 1.419782 7.251634 3.765366 0.000000 3.495090 3.265904 2.824612 3.680823 4.905232 3.670171 2.439171 6.517837 3.704630 1.420921 0.000000 4.756833 2.441707 2.433453 2.430934 6.209993 4.589351 3.730766 7.386029 4.964316 2.447855 1.407991 0.000000 2.814192 6.930625 5.711641 7.668504 3.176334 4.098729 3.648681 3.726389 1.407947 4.636527 4.616999 5.935654 0.000000 2.812589 5.804421 3.997626 5.929831 4.090413 3.067300 3.886079 3.726050 1.408479 4.194091 3.710336 4.698704 2.473119 0.000000 3.905183 5.029402 5.046215 5.047695 4.859339 3.885533 2.493096 8.653773 5.076068 1.423821 2.452888 2.814826 5.986989 5.465919 0.000000 5.442287 3.285931 3.692776 2.833249 6.775815 5.098292 4.265472 8.768065 6.028079 2.846651 2.459572 1.416755 7.045303 5.872820 2.449649 0.000000 5.082205 4.518888 4.835313 4.223739 6.188633 4.791988 3.772223 9.321191 6.064569 2.458631 2.828723 2.437152 7.055212 6.188910 1.409960 1.411427 0.000000 4.120150 7.140375 5.854200 8.004645 4.552971 5.219576 4.866105 2.445219 2.415634 5.688792 5.380191 6.576305 1.403732 2.840528 7.092304 7.824131 8.035131 0.000000 4.119359 6.053666 4.201809 6.361496 5.230755 4.458618 5.045025 2.444683 2.416289 5.333908 4.625880 5.486921 2.840927 1.403934 6.658183 6.788688 7.286843 2.466113 0.000000 4.655098 6.729669 5.176657 7.413409 5.437601 5.383855 5.468961 1.387029 2.801794 5.999887 5.393688 6.386401 2.461580 2.460854 7.399692 7.719699 8.150504 1.430542 1.429475 0.000000 5.756095 1.426469 1.418434 1.415503 7.286440 5.559864 4.948445 7.085015 5.530956 3.818338 2.510420 1.502177 6.433124 4.951003 4.316728 2.523860 3.813195 6.778437 5.393919 6.312188 0.000000 2.400488 6.414963 6.054825 6.902573 2.651926 3.367440 1.039137 7.635876 3.755416 2.066766 3.335281 4.507990 4.257475 4.760091 2.613356 4.791831 4.011678 5.561979 5.953655 6.308387 5.828456 0.000000 3.365053 3.335532 2.525681 4.031688 4.785651 3.776454 2.648071 5.446872 3.029223 2.177381 1.093946 2.180747 3.823664 2.949744 3.442834 3.452578 3.922303 4.413528 3.682322 4.360416 2.725974 3.667420 0.000000 2.931610 7.535537 6.533765 8.373542 2.753678 4.438258 3.584501 4.622235 2.177373 4.797835 5.052758 6.437605 1.094427 3.457557 6.059849 7.428886 7.255134 2.180903 3.935041 3.460664 7.099665 3.954445 4.395034 0.000000 2.925854 5.622869 3.669001 5.346274 4.385521 2.584283 3.998879 4.623695 2.176406 4.019258 3.503006 4.282264 3.456608 1.094767 5.121596 5.345844 5.698577 3.934844 2.183034 3.461159 4.557849 4.857707 2.987735 4.348067 0.000000 4.069126 6.098519 6.109380 6.112182 4.687846 4.109029 2.738284 9.328156 5.512919 2.183525 3.445698 3.911184 6.349290 6.088140 1.096638 3.442315 2.177843 7.568655 7.350492 8.024769 5.413215 2.421833 4.347494 6.256272 5.781287 0.000000 6.482745 3.373869 4.032736 2.520474 7.843444 6.018314 5.359089 9.507108 7.005835 3.940338 3.447770 2.182913 8.043017 6.721736 3.443431 1.093768 2.182989 8.747940 7.552591 8.535266 2.735614 5.871215 4.353465 8.474350 6.127049 4.349174 0.000000 5.948041 5.338532 5.800186 4.879235 6.934383 5.560678 4.660375 10.409503 7.070044 3.448535 3.923259 3.430647 8.066715 7.217081 2.172319 2.172708 1.094536 9.090152 8.345995 9.228684 4.693734 4.722187 5.016808 8.210134 6.676978 2.504130 2.512296 0.000000 4.980945 7.876566 6.758499 8.921728 5.158379 6.201087 5.599591 2.687589 3.412453 6.514290 6.258695 7.469327 2.166780 3.936367 7.910048 8.713089 8.893294 1.095860 3.459919 2.191599 7.654157 6.205086 5.291091 2.512159 5.030639 8.335341 9.644397 9.940906 0.000000 4.977948 6.049139 4.026462 6.142911 6.191914 5.038855 5.870362 2.689221 3.412015 5.955165 5.075599 5.697839 3.936514 2.165361 7.207060 7.004161 7.662959 3.460696 1.095588 2.191769 5.356261 6.815698 4.180626 5.030604 2.512934 7.978537 7.644377 8.704543 4.368463 0.000000 6.622577 7.342664 5.739205 7.969974 7.501498 7.106082 7.377635 1.016338 4.791906 7.692085 6.823994 7.535827 4.555422 4.054559 9.059291 8.929106 9.603709 3.371988 2.658893 2.099388 7.058792 8.282924 5.770896 5.518655 4.784863 9.803030 9.580127 10.686233 3.701470 2.469599 0.000000 6.623546 8.007188 6.687435 8.958704 7.182489 7.463474 7.294412 1.016268 4.792209 7.872325 7.207190 8.131873 4.055364 4.555348 9.291797 9.512145 10.019537 2.659919 3.371624 2.099979 7.860673 8.090242 6.125692 4.783406 5.520070 9.922001 10.276901 11.109827 2.468287 3.703053 1.742280 0.000000 C13H11F3N2O2S 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 0 305.21150959999983 AuxInfo=1/0/N:17,16,15,18,19,13,14,11,12,20,10,9,21,2,3,4,8,7,5,6,1/E:(4,5)(6,7)(14,15,16)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.1,20.1/rA:32SFFFO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s1;s1;;s1;s7;s10;s11;s9;s9;s10;s12;s15s16;s13;s14;s8s18s19;s2s3s4s12;s7;s11;s13;s14;s15;s16;s17;s18;s19;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3438567 0.2030934 0.1416481 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= 11628 NPrTT= 59813 LenC2= 9971 LenP2D= 31393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.26D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 236 236 236 236 236 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1457.37698722581 -1457.56148959169 -0.184502365882 -1456.93063807164 0.630851520047 -1457.34794766180 -0.417309590153 -1457.97352201903 -0.625574357236 -1457.92302235417 0.050499664865 -1457.92587271708 -0.002850362912 -1458.06768508643 -0.141812369355 -1458.06840956060 -0.000724474165 -1458.06884086608 -0.000431305478 -1458.06886776744 -0.000026901367 -1458.06887167050 -0.000003903056 -1458.06902216571 -0.000150495209 -1458.06902065182 0.000001513886 -1458.06902236315 -0.000001711323 -1458.06902251717 -0.000000154024 -1458.06902264384 -0.000000126668 -1458.06902266988 -0.000000026043 -1458.06902267130 -0.000000001423 -1458.06902267144 -0.000000000136 -1458.06902267145 -0.000000000013 -1458.06902267145 0.000000000007 -1458.06902267 22 1.452122576254e+03 -7.071636618091e+03 2.341620116242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206017. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.30D-14 1.01D-09 XBig12= 7.93D+02 2.04D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.30D-14 1.01D-09 XBig12= 2.25D+02 3.31D+00. 96 vectors produced by pass 2 Test12= 1.30D-14 1.01D-09 XBig12= 9.01D-01 1.70D-01. 96 vectors produced by pass 3 Test12= 1.30D-14 1.01D-09 XBig12= 9.07D-04 3.48D-03. 85 vectors produced by pass 4 Test12= 1.30D-14 1.01D-09 XBig12= 1.79D-07 3.12D-05. 20 vectors produced by pass 5 Test12= 1.30D-14 1.01D-09 XBig12= 2.62D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.01D-09 XBig12= 5.27D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 492 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.397 -29.060 230.503 19.362 7.346 123.924 515.255 -11.571 499.199 67.566 26.016 298.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2609.200S 2017-12-19T22:12:08.000+01:00 -88.29569 -24.30706 -24.30694 -24.29979 -18.77244 -18.77046 -14.03879 -14.03839 -10.15472 -9.98481 -9.97081 -9.95690 -9.95434 -9.94026 -9.93908 -9.93724 -9.93650 -9.93608 -9.93464 -9.93104 -9.92976 -7.88726 -5.90734 -5.90523 -5.90426 -1.18886 -1.11547 -1.10759 -0.97471 -0.88445 -0.87269 -0.85586 -0.80092 -0.79894 -0.73013 -0.71181 -0.70804 -0.69109 -0.64606 -0.63411 -0.58963 -0.57771 -0.57488 -0.55724 -0.52399 -0.51540 -0.51471 -0.50668 -0.50278 -0.47341 -0.46686 -0.45473 -0.44357 -0.42621 -0.42260 -0.41969 -0.40997 -0.40490 -0.39213 -0.39089 -0.38968 -0.37527 -0.37231 -0.36824 -0.36604 -0.35958 -0.35202 -0.34930 -0.34377 -0.33406 -0.33303 -0.30927 -0.28445 -0.26905 -0.25890 -0.25516 -0.25429 -0.24645 -0.24197 -0.21353 -0.20569 -0.11942 -0.08093 -0.07282 -0.06333 -0.04762 -0.01938 0.00496 0.01247 0.02887 0.03790 0.03975 0.04523 0.06741 0.08048 0.08182 0.08785 0.09215 0.10666 0.11706 0.13074 0.13709 0.13941 0.14731 0.15309 0.15621 0.16648 0.18503 0.20050 0.20342 0.21190 0.22876 0.24048 0.24851 0.25521 0.26684 0.26969 0.28188 0.28353 0.28532 0.30131 0.30517 0.31358 0.32175 0.32330 0.33052 0.33946 0.34565 0.35056 0.35747 0.36116 0.36722 0.37017 0.37355 0.37750 0.38328 0.38659 0.39053 0.39532 0.40691 0.41667 0.42391 0.42772 0.42998 0.43900 0.44835 0.45434 0.46226 0.48132 0.48970 0.50120 0.51089 0.55750 0.57430 0.59052 0.59293 0.60063 0.60349 0.60958 0.61797 0.62225 0.64051 0.64757 0.65783 0.67006 0.69220 0.70139 0.70737 0.74832 0.75417 0.75947 0.76388 0.77599 0.78274 0.79318 0.80983 0.82087 0.83246 0.85743 0.88013 0.88588 0.88760 0.90111 0.92128 0.93160 0.95503 0.95885 0.97341 0.97779 0.99254 1.00918 1.02408 1.03047 1.04509 1.06928 1.09453 1.10160 1.11472 1.12254 1.13549 1.17061 1.17772 1.22052 1.23746 1.31114 1.33432 1.36832 1.38935 1.42044 1.45098 1.48108 1.59176 1.80698 1.84374 2.16941 5.06741 5.08742 5.13865 7.40081 22.21003 22.25479 22.40321 22.50921 22.53432 22.53960 22.55113 22.60197 22.62481 22.67223 22.68288 22.74784 22.75876 31.46372 31.50258 41.42721 41.43817 52.91200 52.92773 53.05559 191.64500 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 S F F F O O N N C C C C C C C C C C C C C H H H H H H H H H H H 0.917630 -0.165887 -0.171066 -0.165874 -0.531817 -0.513858 -0.557175 -0.684297 -0.108986 0.406862 -0.436033 0.320796 -0.207281 -0.197673 -0.365418 -0.364837 -0.179249 -0.385670 -0.397607 0.514694 0.264988 0.298791 0.289240 0.277323 0.291099 0.239075 0.265553 0.239744 0.232919 0.237594 0.319272 0.317148 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 21 S F F F O O N N C C C C C C C C C C C C C 0.917630 -0.165887 -0.171066 -0.165874 -0.531817 -0.513858 -0.258384 -0.047877 -0.108986 0.406862 -0.146794 0.320796 0.070042 0.093426 -0.126343 -0.099284 0.060495 -0.152752 -0.160013 0.514694 0.264988 0.00000 -8.01556742e-01 1.40332791e+00 -9.30941439e-01 2.64397482e+02 -2.90597975e+01 2.30502516e+02 1.93618148e+01 7.34605897e+00 1.23924011e+02 -3.6915 -1.1330 0.0003 0.0008 0.0012 5.8982 11.6057 12.8928 24.5272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7592 12.8104 24.4777 36.2065 60.8037 71.2677 122.2268 129.6320 133.8367 176.2020 188.0080 193.9346 231.2779 286.5755 289.5755 307.3896 311.9311 330.8406 360.5066 394.4502 405.5181 413.2310 417.5445 418.9840 429.6092 443.8451 454.4634 491.7717 516.5107 522.7938 556.0797 603.9294 607.9979 622.4997 630.6974 689.5481 697.7541 717.7571 799.3098 804.7445 810.9958 816.9185 837.2260 840.8329 881.8979 914.5271 915.6368 944.5890 955.3411 972.4485 981.3609 983.2871 984.6877 986.8848 1009.7934 1023.2471 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0.0159 0.0200 0.0650 0.0652 0.0751 0.1531 0.1469 0.1783 0.2854 0.3107 0.3129 0.3692 0.4699 0.4967 0.5502 0.9874 0.3173 0.2476 0.1152 0.4585 0.6019 0.2923 0.2084 0.7114 1.1704 0.4712 1.2846 1.4178 2.4011 1.5766 1.4903 0.6509 1.4246 0.8894 3.3069 0.5886 1.9756 0.5099 0.7422 0.7743 1.5636 0.6973 0.7918 4.6594 0.7330 0.7530 2.6890 1.0405 2.3564 2.8615 3.4886 0.8870 1.6772 1.9909 1.2763 0.9008 0.9226 0.9174 2.1075 1.0664 5.0477 1.2922 1.3173 2.6588 8.4375 6.1448 4.7483 3.5051 3.3195 3.9179 10.8424 9.2586 9.0930 7.6303 1.9649 6.3001 6.3171 6.3264 6.4090 6.4618 6.4828 6.4792 6.5319 7.1517 7.8107 8.9020 2.2251 2.3012 2.4982 0.0783 0.9239 0.4051 1.1943 0.9947 0.8838 0.5399 3.6906 2.4163 11.5572 2.5896 22.6969 3.2643 4.9371 4.0287 2.8823 45.3010 4.2249 2.7407 2.0333 30.4911 6.2177 38.5633 418.8203 2.6021 0.9462 28.2746 3.4319 27.6735 16.5910 0.6689 5.8021 18.3790 11.7775 1.0495 67.3654 48.5429 40.7833 0.9931 85.1613 163.7500 53.1510 4.6092 21.3602 64.3012 0.6911 0.2858 5.9444 40.1294 12.0802 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