Gaussian 09 GINC-KIMIK2160 CBGUSER 000116829 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 379.6823063999998 0 1 AuxInfo=1/0/N:21,19,16,15,20,12,17,14,13,18,23,24,22,25,1,3,4,9,11,10,5,6,7,8,2/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,23.1,24.1/rA:33ClSFFOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s2;;;;;s12;s2;s12s14;s12;s9s16;s5s13;s13;s14s18;s17s19;s9s10;s1s22;s3s11s23;s4s10s11;s15;s16;s19;s20;s21;s9;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30790.inp" -scrdir="/scratch/" chk=000116829.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000116829 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 35 32 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 4 5 5 6 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 19 20 21 22 23 23 6 7 8 14 24 25 18 32 33 17 22 31 22 25 24 25 13 15 16 18 19 15 20 26 17 27 21 20 21 28 29 30 23 24 1.7174 1.6348 1.4555 1.4545 1.7464 1.3431 1.3435 1.3658 0.9697 0.9862 1.4107 1.4083 1.0173 1.3531 1.3467 1.3491 1.3466 1.4153 1.4043 1.4045 1.4043 1.4043 1.3952 1.3917 1.0882 1.3951 1.0865 1.3917 1.3952 1.3951 1.0862 1.087 1.0872 1.384 1.3799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 18 2 17 17 22 22 24 13 13 15 12 12 18 2 2 15 12 12 14 12 12 17 9 9 16 5 5 13 13 13 21 14 14 18 17 17 19 9 9 10 1 1 22 3 3 11 4 4 10 2 2 2 2 2 2 5 6 9 9 9 10 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 22 22 22 23 23 23 24 24 24 25 25 25 7 8 14 8 14 14 32 33 22 31 31 25 25 15 16 16 18 19 19 15 20 20 14 26 26 17 27 27 16 21 21 13 20 20 21 28 28 18 29 29 19 30 30 10 23 23 22 24 24 11 23 23 10 11 11 106.9665 108.0924 105.2079 120.6785 107.9736 106.9309 110.422 115.3903 132.6153 112.7931 112.6028 115.2717 114.9567 119.2818 119.2708 121.4474 119.2724 119.2762 121.4514 119.9622 119.9977 120.0401 120.6768 119.2208 120.1006 120.6776 118.1151 121.1548 119.9688 119.9836 120.0475 121.3842 117.9373 120.6785 120.6819 122.5022 116.8085 120.0504 120.8663 119.0817 120.046 120.7484 119.2051 117.7352 119.1338 123.131 123.3478 120.7123 115.9399 116.8159 119.4281 123.756 116.5234 116.5319 126.9447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 14 6 6 7 7 8 8 32 32 22 22 31 31 17 17 31 31 25 25 22 22 25 25 24 24 15 15 16 16 13 13 16 16 13 13 15 15 12 12 19 19 12 12 18 18 2 2 20 20 2 2 15 15 12 12 27 27 9 9 16 16 5 5 13 13 13 13 28 28 9 9 10 10 1 1 22 22 2 2 2 2 2 2 2 2 2 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 6 6 6 14 14 14 14 14 14 18 18 17 17 17 17 22 22 22 22 22 22 25 25 24 24 25 25 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 33 33 33 15 20 15 20 15 20 13 20 16 21 16 21 10 23 10 23 9 23 4 11 3 23 4 10 18 19 18 19 14 26 14 26 17 27 17 27 5 20 5 20 21 28 21 28 12 26 12 26 18 29 18 29 9 21 9 21 19 30 19 30 14 29 14 29 17 30 17 30 1 24 1 24 3 11 3 11 -52.8192 175.8153 61.8429 89.9937 -89.984 -156.0459 23.9764 -24.7875 155.2348 -27.7979 152.1671 29.8819 -150.0504 -167.7317 12.336 0.0476 -179.9559 -162.3641 17.6324 -179.9873 0.0163 179.9697 0.0083 -179.9934 -0.0012 -179.977 -0.0156 -0.011 -179.9986 179.9945 0.0069 0.0097 -179.5026 -179.9959 0.4918 0.0008 177.3963 -179.9936 -2.5981 179.974 0.0099 -0.0387 179.9972 -0.0116 178.9685 -179.9989 -1.0188 -179.9848 -0.4768 -0.0071 179.501 179.9835 0.4371 0.0058 -179.5406 -179.9362 -0.004 2.7483 -177.3195 179.9315 0.2129 -0.0007 -179.7193 -179.9726 -0.4182 -0.0073 179.5471 0.0086 179.7315 -179.0277 0.6952 -0.0017 179.9731 179.9946 -0.0306 -0.0099 179.9981 -179.9854 0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78362 LenC2= 11765 LenP2D= 36660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 2.86D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00201 0.00748 0.01076 0.01573 0.01629 0.01779 0.01923 0.01983 0.02000 0.02007 0.02049 0.02087 0.02091 0.02097 0.02114 0.02156 0.02167 0.02176 0.02189 0.02240 0.02310 0.02328 0.02354 0.02365 0.02402 0.03686 0.07612 0.10528 0.11918 0.14793 0.15734 0.15928 0.15965 0.16005 0.16011 0.16020 0.16216 0.16471 0.19135 0.20528 0.22394 0.22635 0.23146 0.23460 0.23724 0.24548 0.24641 0.24815 0.24967 0.25001 0.25006 0.25016 0.25035 0.25056 0.25272 0.27229 0.27577 0.31623 0.32441 0.35039 0.35066 0.35151 0.35208 0.35328 0.38524 0.39537 0.41843 0.42047 0.43305 0.43749 0.44520 0.44846 0.45467 0.45663 0.45799 0.45836 0.46257 0.46581 0.47178 0.48509 0.50099 0.50431 0.51881 0.53422 0.53977 0.54851 0.55403 0.55721 0.56402 0.63047 0.66037 0.85726 RFO step: Lambda=-5.19871038D-07. 1 2 3 0.00113285 0.00000339 0.00000000 0.00000314 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.41405 3.51021 3.05553 3.05656 3.54046 2.61556 2.61508 2.63986 1.86762 1.89291 2.68852 2.59683 1.93763 2.59662 2.53286 2.54620 2.54122 2.73944 2.70789 2.70429 2.72852 2.70693 2.62025 2.66951 2.06760 2.64810 2.06128 2.71688 2.64284 2.62727 2.07410 2.06517 2.07312 2.71988 2.64295 1.89311 1.89672 1.66688 2.10564 1.92650 1.92342 1.96211 1.87584 2.27996 2.01148 1.99173 2.03198 1.99040 2.08870 2.09878 2.09569 2.07752 2.05853 2.14712 2.05448 2.04087 2.18774 2.05165 2.11313 2.11830 2.09781 2.09182 2.09355 2.17855 2.01541 2.08923 2.14458 2.02632 2.11229 2.11536 2.11527 2.05255 2.04841 2.12783 2.10677 2.10666 2.08741 2.08912 2.10722 2.09435 2.08161 2.10942 2.12934 2.04442 2.03275 2.08914 2.16129 2.01115 2.01538 2.25666 1.12258 -1.19613 3.10604 1.60311 -1.55231 -2.72457 0.40320 -0.35556 2.77220 0.01881 -3.12514 -0.00837 3.13286 3.13604 -0.00591 0.00243 -3.13965 3.14123 -0.00085 -3.14089 0.00119 3.14053 -0.00092 3.14116 0.00040 -3.14133 0.00011 -0.00994 3.13755 3.13638 0.00069 0.00406 3.13040 3.14093 -0.01591 0.00003 3.14007 -3.13681 0.00323 -3.13239 0.01169 0.00299 -3.13612 -0.00095 -3.13872 -3.13639 0.00902 3.12691 0.00062 0.00044 -3.12586 -3.12547 -0.00392 0.00111 3.12267 3.14071 -0.00050 0.00067 -3.14054 -3.14100 -0.00102 0.00025 3.14023 3.13667 0.01487 -0.00724 -3.12905 0.00050 -3.13948 3.13840 -0.00158 0.00053 3.14131 -3.14154 -0.00076 -0.00004 3.14070 -3.14081 -0.00007 -0.00006 0.00016 0.00035 -0.00027 0.00004 -0.00011 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00005 0.00001 0.00004 0.00003 0.00005 0.00002 0.00004 0.00002 -0.00001 0.00005 0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00005 0.00001 0.00006 -0.00012 -0.00004 0.00003 0.00004 0.00007 0.00004 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00010 -0.00009 -0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 -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 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00010 0.00020 0.00023 -0.00021 0.00008 0.00010 0.00011 0.00020 0.00000 0.00004 -0.00006 -0.00008 0.00003 0.00002 -0.00007 0.00005 -0.00001 -0.00016 0.00001 0.00001 -0.00010 0.00008 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00015 -0.00039 0.00046 0.00013 -0.00010 0.00011 -0.00014 -0.00029 -0.00016 0.00008 -0.00002 -0.00006 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00006 0.00006 -0.00012 -0.00001 -0.00003 0.00003 -0.00002 -0.00002 0.00004 -0.00005 0.00006 0.00000 -0.00015 0.00009 0.00006 -0.00018 0.00014 0.00004 -0.00005 -0.00006 0.00011 -0.00009 -0.00006 0.00015 -0.00003 -0.00001 0.00004 -0.00009 0.00014 -0.00005 -0.00009 0.00003 0.00006 -0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00002 -0.00487 -0.00479 -0.00480 0.00054 0.00033 0.00019 -0.00001 0.00001 -0.00019 0.00307 0.00287 0.00013 0.00012 0.00023 0.00022 0.00012 -0.00001 0.00003 -0.00011 -0.00050 -0.00036 -0.00039 0.00065 0.00068 -0.00038 0.00077 -0.00028 -0.00010 -0.00013 -0.00015 -0.00018 0.00003 0.00006 0.00008 0.00011 0.00005 0.00013 -0.00001 0.00007 -0.00015 0.00006 -0.00012 0.00009 0.00017 0.00019 0.00014 0.00016 -0.00013 -0.00016 0.00009 0.00006 0.00009 0.00015 -0.00013 -0.00007 0.00009 0.00010 0.00001 0.00002 -0.00010 -0.00017 -0.00011 -0.00017 0.00025 0.00019 0.00005 0.00000 -0.00003 0.00004 -0.00005 0.00002 -0.00005 -0.00006 -0.00018 -0.00019 -0.00051 0.00059 -0.00050 0.00060 -0.00014 0.00050 0.00041 -0.00032 0.00016 -0.00019 -0.00006 -0.00006 -0.00001 -0.00003 0.00000 0.00008 0.00001 0.00006 0.00005 0.00008 0.00004 0.00009 0.00005 -0.00004 0.00012 0.00000 -0.00003 -0.00008 0.00000 0.00006 -0.00001 -0.00009 0.00000 0.00002 0.00003 0.00003 0.00001 -0.00009 0.00010 0.00009 0.00008 -0.00036 -0.00004 -0.00004 0.00020 0.00034 0.00022 0.00009 -0.00002 -0.00007 -0.00005 -0.00006 0.00004 0.00005 -0.00009 -0.00007 -0.00014 0.00021 0.00006 -0.00009 0.00003 -0.00003 -0.00012 0.00015 0.00003 0.00000 -0.00003 0.00006 0.00000 -0.00006 0.00038 -0.00037 -0.00002 0.00009 0.00023 -0.00031 0.00005 -0.00006 0.00002 0.00002 0.00004 -0.00007 0.00004 -0.00008 0.00004 0.00009 -0.00010 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00006 -0.00154 -0.00163 -0.00171 -0.00263 -0.00232 -0.00270 -0.00238 -0.00261 -0.00229 -0.00164 -0.00178 0.00056 0.00048 0.00036 0.00028 -0.00056 0.00066 -0.00036 0.00086 0.00088 -0.00033 0.00035 -0.00008 -0.00020 -0.00010 -0.00014 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0.00009 0.00000 0.00020 -0.00022 0.00002 0.00004 0.00016 -0.00020 -0.00004 -0.00013 0.00017 -0.00001 0.00003 -0.00003 -0.00005 0.00006 -0.00001 0.00000 -0.00007 0.00007 -0.00007 0.00007 0.00000 -0.00004 -0.00004 0.00008 -0.00641 -0.00641 -0.00651 -0.00210 -0.00198 -0.00251 -0.00240 -0.00260 -0.00248 0.00143 0.00109 0.00069 0.00060 0.00059 0.00050 -0.00043 0.00065 -0.00033 0.00075 0.00038 -0.00069 -0.00004 0.00057 0.00048 -0.00049 0.00063 0.00002 0.00029 0.00040 0.00021 0.00032 -0.00007 -0.00004 0.00001 0.00004 -0.00019 -0.00013 -0.00027 -0.00022 -0.00069 -0.00034 -0.00080 -0.00045 -0.00022 -0.00039 -0.00011 -0.00027 0.00001 -0.00002 -0.00011 -0.00014 -0.00005 0.00022 0.00007 0.00034 -0.00013 -0.00004 -0.00018 -0.00010 0.00022 0.00028 0.00014 0.00020 0.00049 0.00022 0.00016 -0.00010 0.00000 -0.00007 0.00016 0.00010 -0.00072 -0.00078 0.00035 0.00029 -0.00072 0.00028 -0.00066 0.00034 3.41401 3.51092 3.05617 3.05602 3.54070 2.61547 2.61513 2.64000 1.86761 1.89292 2.68846 2.59683 1.93766 2.59669 2.53285 2.54632 2.54125 2.73937 2.70795 2.70426 2.72853 2.70702 2.62021 2.66948 2.06759 2.64814 2.06127 2.71678 2.64281 2.62726 2.07410 2.06517 2.07311 2.71977 2.64290 1.89281 1.89726 1.66665 2.10550 1.92656 1.92347 1.96216 1.87589 2.28014 2.01144 1.99161 2.03194 1.99031 2.08871 2.09884 2.09562 2.07751 2.05845 2.14721 2.05453 2.04076 2.18781 2.05160 2.11298 2.11850 2.09779 2.09187 2.09352 2.17846 2.01549 2.08923 2.14477 2.02609 2.11231 2.11540 2.11544 2.05234 2.04837 2.12770 2.10694 2.10666 2.08744 2.08909 2.10717 2.09441 2.08160 2.10942 2.12927 2.04449 2.03268 2.08922 2.16129 2.01111 2.01534 2.25674 1.11617 -1.20254 3.09953 1.60102 -1.55429 -2.72707 0.40080 -0.35816 2.76972 0.02024 -3.12405 -0.00768 3.13347 3.13663 -0.00541 0.00199 -3.13901 3.14090 -0.00010 -3.14050 0.00050 3.14049 -0.00034 -3.14155 -0.00009 -3.14070 0.00013 -0.00966 3.13795 3.13659 0.00100 0.00399 3.13036 3.14094 -0.01587 -0.00016 3.13994 -3.13708 0.00301 -3.13307 0.01135 0.00219 -3.13657 -0.00117 -3.13911 -3.13650 0.00875 3.12693 0.00060 0.00033 -3.12600 -3.12552 -0.00370 0.00118 3.12301 3.14058 -0.00055 0.00048 -3.14064 -3.14078 -0.00074 0.00039 3.14043 3.13716 0.01509 -0.00708 -3.12915 0.00049 -3.13954 3.13856 -0.00148 -0.00019 3.14053 -3.14120 -0.00048 -0.00075 3.14098 -3.14146 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000354 0.000045 0.007146 0.001133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.472127e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 4 5 5 6 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 18 19 19 20 21 22 23 23 6 7 8 14 24 25 18 32 33 17 22 31 22 25 24 25 13 15 16 18 19 15 20 26 17 27 21 20 21 28 29 30 23 24 1.8066 1.8575 1.6169 1.6175 1.8735 1.3841 1.3838 1.397 0.9883 1.0017 1.4227 1.3742 1.0253 1.3741 1.3403 1.3474 1.3448 1.4496 1.433 1.431 1.4439 1.4324 1.3866 1.4126 1.0941 1.4013 1.0908 1.4377 1.3985 1.3903 1.0976 1.0928 1.097 1.4393 1.3986 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-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 = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 6 6 7 7 8 18 2 17 17 22 22 24 13 13 15 12 12 18 2 2 15 12 12 14 12 12 17 9 9 16 5 5 13 13 13 21 14 14 18 17 17 19 9 9 10 1 1 22 3 3 11 4 4 10 2 2 2 2 2 2 5 6 9 9 9 10 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 22 22 22 23 23 23 24 24 24 25 25 25 7 8 14 8 14 14 32 33 22 31 31 25 25 15 16 16 18 19 19 15 20 20 14 26 26 17 27 27 16 21 21 13 20 20 21 28 28 18 29 29 19 30 30 10 23 23 22 24 24 11 23 23 10 11 11 108.4673 108.6739 95.5054 120.6444 110.3802 110.2036 112.4207 107.4776 130.6324 115.2495 114.118 116.4241 114.0416 119.6739 120.2511 120.0744 119.0329 117.9452 123.0209 117.713 116.9331 125.3485 117.5509 121.0733 121.3699 120.1956 119.8525 119.9517 124.8218 115.4743 119.7039 122.8751 116.0994 121.0254 121.2013 121.1961 117.6023 117.3653 121.9156 120.7089 120.7028 119.5996 119.6976 120.7348 119.9975 119.2677 120.861 122.0023 117.1368 116.4681 119.6991 123.8328 115.2304 115.4726 129.297 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 8 14 6 6 7 7 8 8 32 32 22 22 31 31 17 17 31 31 25 25 22 22 25 25 24 24 15 15 16 16 13 13 16 16 13 13 15 15 12 12 19 19 12 12 18 18 2 2 20 20 2 2 15 15 12 12 27 27 9 9 16 16 5 5 13 13 13 13 28 28 9 9 10 10 1 1 22 2 2 2 2 2 2 2 2 2 5 5 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 6 6 6 14 14 14 14 14 14 18 18 17 17 17 17 22 22 22 22 22 22 25 25 24 24 25 25 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 15 15 15 15 20 20 20 20 17 17 17 17 21 21 21 21 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 33 33 33 15 20 15 20 15 20 13 20 16 21 16 21 10 23 10 23 9 23 4 11 3 23 4 10 18 19 18 19 14 26 14 26 17 27 17 27 5 20 5 20 21 28 21 28 12 26 12 26 18 29 18 29 9 21 9 21 19 30 19 30 14 29 14 29 17 30 17 30 1 24 1 24 3 11 3 64.3193 -68.5331 177.9629 91.8517 -88.9407 -156.1061 23.1016 -20.372 158.8356 1.078 -179.0576 -0.4794 179.4997 179.682 -0.3389 0.139 -179.8888 179.979 -0.0488 -179.9596 0.0679 179.9389 -0.0525 -180.0247 0.0227 -179.9851 0.0064 -0.5698 179.7683 179.7014 0.0394 0.2326 179.3589 179.9619 -0.9118 0.0016 179.9128 -179.7261 0.185 -179.4725 0.6695 0.1713 -179.6866 -0.0545 -179.8355 -179.702 0.517 179.159 0.0355 0.0251 -179.0984 -179.0762 -0.2243 0.0638 178.9157 179.9494 -0.0289 0.0383 -179.94 -179.9659 -0.0585 0.0144 179.9218 179.7182 0.8517 -0.4147 -179.2812 0.0285 -179.8788 179.8171 -0.0903 0.0303 179.9837 -179.997 -0.0437 -0.0022 179.9489 -179.955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 379.6823063999998 AuxInfo=1/0/N:21,19,16,15,20,12,17,14,13,18,23,24,22,25,1,3,4,9,11,10,5,6,7,8,2/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,23.1,24.1/rA:33ClSFFOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s2;;;;;s12;s2;s12s14;s12;s9s16;s5s13;s13;s14s18;s17s19;s9s10;s1s22;s3s11s23;s4s10s11;s15;s16;s19;s20;s21;s9;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.513870 0.000000 2.933009 11.326587 0.000000 5.745593 7.858604 4.580599 0.000000 9.250230 5.085497 11.153859 9.232695 0.000000 10.923969 1.634806 11.834599 8.649759 5.689380 0.000000 11.646008 1.455518 12.542050 9.010533 5.088790 2.485932 0.000000 10.298992 1.454469 10.738136 6.927051 6.153871 2.502980 2.528694 0.000000 3.020615 7.601771 4.756798 4.651536 6.450521 8.134996 8.668227 7.504530 0.000000 4.000435 7.351987 4.072126 2.287914 7.621137 8.050591 8.508580 6.808788 2.363881 0.000000 3.973764 9.495573 2.293226 2.287962 10.010987 10.129996 10.697727 8.756711 4.145967 2.409773 0.000000 6.717608 4.038172 8.047802 5.748565 3.693933 4.719951 4.998494 4.310901 3.719821 4.244104 6.637422 0.000000 7.159329 4.555040 8.853437 6.935511 2.415614 5.227343 5.192402 5.169350 4.219205 5.252625 7.647536 1.415282 0.000000 9.105422 1.746436 10.210504 7.184567 3.643851 2.687106 2.595645 2.577788 6.128036 6.245200 8.550806 2.432720 2.808603 0.000000 7.818092 2.725913 8.829370 5.916205 4.153963 3.492612 3.847419 2.926081 4.879594 4.885314 7.183199 1.404331 2.432979 1.395230 0.000000 5.391246 5.173356 6.651778 4.729323 4.848137 5.774961 6.256308 5.157369 2.429509 2.958086 5.328633 1.404530 2.433014 3.723957 2.450090 0.000000 4.387270 6.437482 6.108084 5.150478 5.068157 7.015900 7.420866 6.516270 1.410692 2.997419 5.199726 2.432781 2.808514 4.865444 3.723793 1.395089 0.000000 8.555865 4.022622 10.236684 8.041603 1.365766 4.705660 4.323750 4.959546 5.623469 6.537513 8.946050 2.432873 1.404344 2.414118 2.788819 3.712182 4.212787 0.000000 6.414573 5.959268 8.430834 7.213345 2.848515 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0.81170 -0.02389 0.03213 0.18941 1.17431 0.81402 0.74824 0.53331 0.92336 0.93227 0.78486 0.10699 0.10280 0.24486 1.17425 0.81401 0.74355 0.56127 0.96414 0.90000 0.79849 0.22553 -0.01807 0.22654 1.17430 0.81403 0.74723 0.56864 0.93757 0.92360 0.78946 0.20198 0.12749 0.24079 1.17433 0.81414 0.77555 0.17127 0.90296 0.85918 0.81863 0.00501 -0.02449 0.13791 1.17410 0.81402 0.73009 0.68514 0.93348 0.84248 0.91478 0.10577 0.04933 0.23851 1.17435 0.81410 0.78522 0.16485 0.75751 0.92515 0.84116 0.02324 0.07997 0.14463 1.17433 0.81434 0.78620 0.23673 0.89054 0.79780 0.82475 0.21282 0.07647 0.15311 0.51081 0.19644 0.51149 0.19293 0.52146 0.26619 0.50784 0.18505 0.51808 0.23500 0.49697 0.19329 0.49203 0.14732 0.47028 0.13067 2.7097 10.4887 3.1247 11.2748 -189.1441 -159.8798 -157.4776 -9.3121 -12.3740 -1.9944 -20.3103 8.9541 11.3562 -9.3121 -12.3740 -1.9944 42.4372 148.5436 -26.8610 52.7314 160.3745 82.7842 14.8315 -3.0519 -5.1769 -14.3344 -15695.1366 -3066.6794 -459.7332 -583.6370 -609.5034 -626.2259 -17.4879 -94.7089 11.5318 -3278.3203 -2348.4019 -653.0082 -18.4922 21.4933 -160.3091 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 0 379.6823063999998 AuxInfo=1/0/N:21,19,16,15,20,12,17,14,13,18,23,24,22,25,1,3,4,9,11,10,5,6,7,8,2/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,23.1,24.1/rA:33ClSFFOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s2;;;;;s12;s2;s12s14;s12;s9s16;s5s13;s13;s14s18;s17s19;s9s10;s1s22;s3s11s23;s4s10s11;s15;s16;s19;s20;s21;s9;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.823633 0.000000 3.059593 11.603142 0.000000 5.865213 7.910923 4.629652 0.000000 9.361757 5.176705 11.417260 9.586999 0.000000 11.168690 1.857525 11.913862 8.244893 5.637432 0.000000 12.061238 1.616914 13.015826 9.424668 5.236086 2.822692 0.000000 10.698207 1.617460 11.074220 7.025491 6.449246 2.826753 2.810101 0.000000 3.074303 7.782818 4.840501 4.689249 6.595308 8.186972 8.997437 7.779994 0.000000 4.097315 7.470096 4.133106 2.300601 7.901048 7.855852 8.894566 7.004691 2.388818 0.000000 4.083870 9.661716 2.322407 2.307399 10.298879 9.984881 11.130555 8.982164 4.184073 2.426510 0.000000 6.866894 4.136326 8.211813 5.803204 3.794730 4.709883 5.248005 4.542881 3.793204 4.309082 6.734681 0.000000 7.239139 4.665490 9.028136 7.129641 2.495183 5.195343 5.430578 5.447008 4.284870 5.407516 7.812052 1.449647 0.000000 9.260187 1.873532 10.383291 7.239942 3.658404 2.761937 2.869575 2.866952 6.186994 6.304045 8.654622 2.411222 2.792132 0.000000 8.034295 2.801589 9.016807 5.900678 4.255059 3.513342 4.086760 3.128109 4.983389 4.922666 7.268075 1.432955 2.492309 1.386578 0.000000 5.556276 5.279895 6.780773 4.672282 4.991059 5.775470 6.522866 5.356510 2.502925 2.933042 5.355683 1.431050 2.497925 3.725830 2.481231 0.000000 4.452414 6.552062 6.193762 5.164182 5.224771 6.996680 7.691562 6.730495 1.422704 3.004602 5.227766 2.455360 2.866461 4.866562 3.762100 1.401316 0.000000 8.669679 4.112797 10.456210 8.292741 1.396952 4.663361 4.513281 5.241675 5.728719 6.739150 9.161343 2.493561 1.443868 2.401602 2.859857 3.806247 4.309712 0.000000 6.379775 6.097242 8.548986 7.432395 2.982885 6.554823 6.826820 6.823005 3.710009 5.410620 7.684788 2.469743 1.432448 4.223783 3.783270 2.842031 2.457860 2.528012 0.000000 9.596618 2.811277 11.080877 8.355704 2.371986 3.487608 3.136326 4.110107 6.556795 7.134491 9.547034 2.869093 2.474307 1.412645 2.486889 4.300139 5.147496 1.398529 3.799007 0.000000 4.989604 6.891669 7.223728 6.601384 4.372364 7.326153 7.813331 7.362155 2.418803 4.416429 6.538490 2.833504 2.459315 5.057978 4.266450 2.455059 1.437709 3.794721 1.390294 4.933467 0.000000 2.828992 8.207879 3.698389 3.552768 7.754522 8.589936 9.543305 7.948324 1.374183 1.374069 2.809917 4.544164 5.335663 6.809183 5.486165 3.119630 2.541406 6.759150 4.975413 7.407363 3.754868 0.000000 1.806639 9.637099 2.406225 4.058606 9.025819 9.989418 10.978512 9.324851 2.436733 2.427633 2.422794 5.964303 6.668741 8.247597 6.924973 4.547684 3.812227 8.106847 6.143180 8.817825 4.820092 1.439298 0.000000 2.810357 10.219450 1.384096 3.513388 10.175987 10.549153 11.633855 9.709474 3.683622 2.749371 1.347392 6.867923 7.748004 9.008321 7.638294 5.438554 4.960042 9.161863 7.374886 9.735368 6.101751 2.421557 1.398589 0.000000 4.481374 8.319363 3.521008 1.383843 9.200569 8.667570 9.794644 7.646984 3.579860 1.340331 1.344757 5.533880 6.705516 7.351102 5.966383 4.211693 4.339430 8.001945 6.750812 8.296078 5.739460 2.307318 2.674763 2.258359 0.000000 8.084099 2.918740 8.687151 5.139627 5.347976 3.595504 4.397676 2.674906 5.141886 4.555152 6.757335 2.206560 3.492601 2.167763 1.094129 2.731525 4.127396 3.953540 4.672903 3.470552 4.922374 5.368305 6.777620 7.304080 5.419563 0.000000 5.599034 5.351307 6.310495 3.645116 5.946891 5.830385 6.732649 5.115149 2.767298 2.223641 4.614059 2.188996 3.485088 4.083980 2.708104 1.090780 2.163281 4.680089 3.932807 4.936182 3.446714 2.869724 4.288780 4.930708 3.365663 2.500429 0.000000 6.946116 6.754414 9.341384 8.503340 2.703623 7.179134 7.290615 7.634242 4.552248 6.432275 8.644168 3.479948 2.210265 4.905155 4.693956 3.938743 3.436728 2.801016 1.097568 4.191393 2.133450 5.880309 6.942963 8.234972 7.771071 5.653014 5.029409 0.000000 10.660151 2.934554 12.173505 9.369129 2.590440 3.552427 2.701134 4.428720 7.633264 8.216024 10.622960 3.961695 3.468875 2.195945 3.469297 5.392733 6.218454 2.170526 4.694159 1.092838 5.914313 8.499635 9.908388 10.827035 9.360906 4.360738 6.009156 4.910765 0.000000 4.531402 7.974193 7.106002 7.186573 5.030466 8.377794 8.852644 8.456193 2.612485 4.911706 6.780117 3.930535 3.450337 6.129048 5.363480 3.444349 2.197412 4.681090 2.155847 5.909324 1.097046 3.978109 4.764958 6.133145 6.170785 6.002097 4.348237 2.442412 6.841231 0.000000 2.496692 8.620046 4.862624 5.545039 6.872562 9.008618 9.763822 8.709863 1.025349 3.272357 4.692944 4.533381 4.758930 6.944359 5.822026 3.375517 2.078446 6.181184 3.894833 7.156225 2.506001 2.022676 2.531885 3.917012 4.329972 6.079363 3.769740 4.539996 8.204206 2.244293 0.000000 8.845799 6.033548 11.093145 9.671101 0.988299 6.469139 6.184947 7.218719 6.253811 7.818500 10.161278 4.009084 2.575139 4.392455 4.754501 5.002289 4.964451 1.995331 2.544289 3.227153 3.898903 7.501653 8.687293 9.911031 9.147307 5.839855 6.036957 1.953753 3.566220 4.384622 6.392854 0.000000 12.065403 2.360381 12.672348 8.820247 6.524377 1.001684 3.021052 3.058032 9.107297 8.631075 10.672774 5.670092 6.185447 3.663164 4.415519 6.695896 7.948714 5.607290 7.552946 4.371715 8.318556 9.440848 10.827043 11.313867 9.356439 4.365366 6.669292 8.167773 4.288566 9.373657 9.952071 7.388146 0.000000 0.3383871 0.0780302 0.0645079 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= 265 265 265 265 265 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78362 LenC2= 11633 LenP2D= 36035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.09D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 262 262 262 262 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2058.73792312067 -2058.63598405926 0.101939061409 -2059.22022546375 -0.584241404496 -2059.28625315517 -0.066027691412 -2059.40116848100 -0.114915325831 -2059.41031014751 -0.009141666510 -2059.41326673369 -0.002956586181 -2059.41354777784 -0.000281044150 -2059.41360604288 -0.000058265046 -2059.41361024075 -0.000004197868 -2059.41365005341 -0.000039812662 -2059.41364932442 0.000000728996 -2059.41365035297 -0.000001028553 -2059.41365054084 -0.000000187865 -2059.41365057682 -0.000000035983 -2059.41365057850 -0.000000001676 -2059.41365057854 -0.000000000040 -2059.41365057860 -0.000000000066 -2059.41365057855 0.000000000048 -2059.41365058 19 2.054448515901e+03 -9.642253935451e+03 3.133380710137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807739372. IVT= 262264 IEndB= 262264 NGot= 2818572288 MDV= 2022165369 LenX= 2022165369 LenY= 2022085404 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06607863e+00 4.12658924e+00 1.22935945e+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 33 17 16 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013702808 0.037096980 0.014611051 0.039252275 0.064057751 0.019601844 0.030636962 0.000354481 0.005044054 -0.009207663 -0.022473171 -0.009206270 -0.022312502 0.008084658 -0.007674717 -0.010901267 -0.008263008 0.086433832 -0.142902534 0.028740260 -0.087025930 0.087366287 -0.134175091 -0.020448362 0.021180269 0.005663480 -0.005968194 0.000184507 -0.019115662 -0.004396466 0.003782363 -0.003437363 -0.000468663 0.001504576 -0.003273532 -0.001206041 0.001765952 0.009549904 -0.001544589 0.048698860 0.032690630 0.003742200 -0.009676209 -0.021001880 0.005115449 0.005744680 -0.007217452 0.007209588 0.012194566 -0.043306089 0.003347270 -0.016211417 -0.020828087 0.003617987 0.019927141 0.010919861 0.000852874 -0.015042773 0.018453465 -0.004618479 -0.013876697 0.025680302 -0.005077730 -0.062123243 0.024492168 0.001445220 0.015102456 -0.015201137 -0.003689476 -0.016444720 -0.023137431 -0.011323106 0.009255927 0.026309386 0.010877003 0.000925164 -0.005270198 -0.000339615 0.003929872 -0.002127750 -0.002335291 -0.003382263 0.005494619 -0.002761160 -0.005111691 0.001127314 -0.002451745 0.004477730 0.004631376 -0.001108611 0.005210980 0.005690504 0.005466190 0.007401638 0.017006184 0.002570104 -0.005052032 0.002784527 0.001709780 0.142902534 0.030140746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2059.50926535078 -2059.50932249599 -0.000057145213 -2059.50929231296 0.000030183030 -2059.50932301845 -0.000030705491 -2059.50932468977 -0.000001671315 -2059.50932475008 -0.000000060310 -2059.50932475926 -0.000000009178 -2059.50932475985 -0.000000000588 -2059.50932476005 -0.000000000208 -2059.50932476010 -0.000000000048 -2059.50932476 10 2.051946237849e+03 -9.516736556111e+03 3.072700787257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807739372. IVT= 262264 IEndB= 262264 NGot= 2818572288 MDV= 2022165369 LenX= 2022165369 LenY= 2022085404 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -100.766354 -88.325384 -24.324162 -24.313135 -18.828038 -18.806854 -18.789221 -18.789121 -14.097823 -14.061834 -14.061202 -10.091421 -10.080943 -10.059218 -10.023762 -10.010126 -10.000750 -9.981461 -9.962878 -9.962260 -9.958850 -9.957413 -9.946359 -9.944101 -9.939869 -9.244888 -7.915909 -7.071108 -7.056647 -7.056339 -5.935488 -5.934610 -5.933016 -1.162182 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2017-08-28T21:52:14.000+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 Cl S F F O O O O N N N C C C C C C C C C C C C C C H H H H H H H H 0.060914 1.170808 -0.122173 -0.105244 -0.397153 -0.581690 -0.533723 -0.519029 -0.480140 -0.067995 -0.021567 0.519121 0.230090 -0.234337 -0.442253 -0.546981 0.538906 0.187607 -0.365002 -0.389701 -0.525103 0.365504 -0.487717 0.289817 0.032923 0.292745 0.295578 0.212342 0.307103 0.246922 0.309738 0.360643 0.399048 0.00000 -18.80685 -18.78922 -18.78912 -14.09782 -14.06183 -14.06120 -10.09142 -10.08094 -10.05922 -10.02376 -10.01013 -10.00075 -9.98146 -9.96288 -9.96226 -9.95885 -9.95741 -9.94636 -9.94410 -9.93987 -9.24489 -7.91591 -7.07111 -7.05665 -7.05634 -5.93549 -5.93461 -5.93302 -1.16218 -1.15436 -1.00917 -1.00834 -0.98500 -0.93985 -0.92251 -0.90533 -0.87970 -0.85254 -0.83776 -0.79899 -0.75664 -0.74190 -0.73079 -0.70881 -0.67081 -0.65692 -0.64882 -0.61336 -0.60489 -0.59102 -0.56882 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-0.00058 -0.00053 0.00036 -0.07045 0.00213 -0.02248 -0.00371 -0.00043 -0.00051 -0.01439 -0.00144 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74385 1.22398 0.97526 1.00920 1.09633 0.93042 1.79985 1.78393 1.80306 0.22705 0.22866 0.22749 0.89123 0.68520 0.92534 0.87903 0.59691 0.96130 0.74107 1.22732 0.97825 1.00462 1.16212 0.55022 1.79730 1.79776 1.79478 0.20816 0.20843 0.21029 0.71304 0.71559 0.65761 0.35426 0.41593 0.47803 1.13102 0.86125 1.03272 0.90930 1.09265 1.43421 1.38380 0.31949 0.48519 0.49185 1.13102 0.86127 1.03327 0.90389 1.38843 1.14341 1.38015 0.45868 0.33918 0.49185 1.13230 0.85943 0.95004 0.89642 1.16785 0.97951 1.30875 0.39551 0.19693 0.51745 1.13266 0.85919 0.96529 0.95968 1.22299 1.17711 0.93636 0.48715 0.45983 0.36598 1.13289 0.85885 0.98490 1.01205 0.91261 1.21587 1.12683 0.33088 0.48407 0.43868 1.13289 0.85884 0.98514 1.01158 1.12573 0.96710 1.16213 0.43924 0.35729 0.45759 1.15906 0.83118 0.81893 0.75381 0.97444 0.99421 1.16811 0.14065 0.14819 0.46026 1.15963 0.83039 0.88050 0.73345 1.14343 0.90393 0.91928 0.29372 -0.07617 0.31059 1.15968 0.83040 0.88905 0.71197 0.98845 1.05245 0.91806 0.00938 0.14662 0.29615 1.17435 0.81374 0.75322 0.47241 0.92583 0.90721 0.77350 -0.16827 -0.32776 0.21252 1.17428 0.81384 0.74696 0.47117 0.90181 0.91674 0.81060 -0.07422 -0.25164 0.22622 1.17443 0.81384 0.74993 0.59981 0.89366 0.83441 0.84958 -0.04512 -0.06955 0.25386 1.17431 0.81394 0.74720 0.59370 0.90606 0.95634 0.77167 0.08126 0.19431 0.21343 1.17430 0.81386 0.74793 0.61553 0.91000 0.96164 0.76436 0.08692 0.23809 0.22589 1.17437 0.81404 0.76292 0.31795 0.80410 0.95679 0.81730 -0.08817 -0.25423 0.20116 1.17443 0.81387 0.77170 0.33309 0.92053 0.80322 0.80818 -0.02910 0.03269 0.20255 1.17434 0.81404 0.74880 0.53766 0.92237 0.92742 0.77316 0.08836 0.08354 0.25210 1.17427 0.81405 0.74604 0.57554 0.96729 0.88472 0.79639 0.20368 0.00812 0.21950 1.17434 0.81405 0.74634 0.58897 0.93428 0.90820 0.78387 0.21032 0.12733 0.24801 1.17435 0.81418 0.77362 0.20606 0.89763 0.86018 0.80615 -0.02279 -0.05484 0.17353 1.17428 0.81406 0.72509 0.73425 0.89448 0.78990 0.91759 0.08291 0.01961 0.28441 1.17441 0.81414 0.78268 0.21142 0.74346 0.92298 0.83146 0.01271 0.06331 0.16748 1.17436 0.81434 0.78466 0.25358 0.88616 0.78405 0.82914 0.20661 0.06261 0.17212 0.50518 0.19641 0.50382 0.15713 0.51738 0.28669 0.50128 0.18915 0.51442 0.25056 0.48807 0.18671 0.48341 0.15409 0.47352 0.14239 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 Cl S F F O O O O N N N C C C C C C C C C C C C C C H H H H H H H H 0.011907 0.985233 -0.141487 -0.131144 -0.404194 -0.566253 -0.497610 -0.497540 -0.448858 -0.098758 -0.002194 0.463257 0.264238 -0.054851 -0.452230 -0.538524 0.493787 0.168848 -0.321794 -0.389598 -0.535724 0.371924 -0.436555 0.275956 0.032374 0.298417 0.339051 0.195923 0.309571 0.235016 0.325223 0.362500 0.384090 0.00000 9.65612306e-01 3.29265543e+00 3.54444621e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4543 8.3691 0.9009 8.7680 -196.6931 -149.0536 -159.2098 6.9715 -11.0183 -7.2345 -28.3743 19.2652 9.1090 6.9715 -11.0183 -7.2345 40.6366 115.5601 -11.9420 -16.8288 58.6085 61.9136 23.4262 -22.3575 11.6297 45.2541 -16770.0036 -3213.9549 -320.2126 -25.1561 -574.5275 -402.6411 0.0050 -44.1011 89.2171 -3099.0692 -2460.3865 -618.9321 -205.8121 -156.2358 -105.9687 0 -2059.5093248 6.744E-9 8.534E-5 -21.0955839,14.3232341,6.7723498,5.1831316,-8.1918018,-5.3786591 C01 [X(C14H8Cl1F2N3O4S1)] 0.9656123 3.2926554 0.3544446 @ -0.000010441 -0.000064573 0.000005742 0.000461844 -0.000346546 -0.000101024 -0.000110924 -0.000021538 -0.000025355 0.000015709 0.000044521 -0.000011203 0.000001631 -0.000065981 0.000044105 -0.000012091 -0.000010728 0.000138617 -0.000321240 0.000067689 -0.000137450 -0.000153010 0.000220632 0.000036249 -0.000049721 0.000011672 0.000061082 -0.000046045 -0.000014229 0.000024417 0.000013853 -0.000059402 -0.000020655 0.000043275 -0.000004646 0.000009363 -0.000000531 0.000018153 0.000018219 0.000015800 0.000064861 0.000024475 -0.000032869 -0.000033745 0.000012833 -0.000057492 -0.000032610 0.000017726 0.000026974 0.000080092 -0.000022956 0.000002953 0.000065765 -0.000012876 -0.000030678 -0.000059798 0.000005281 0.000001439 -0.000012707 -0.000018427 0.000034239 -0.000032805 0.000000692 0.000104098 -0.000016037 -0.000119627 -0.000082662 0.000110101 0.000009682 0.000162694 0.000037745 0.000055952 -0.000005188 -0.000049113 0.000004607 0.000016406 0.000003423 -0.000002911 0.000000609 0.000006166 -0.000004220 0.000039728 0.000030811 0.000003334 -0.000008417 -0.000000441 0.000002424 -0.000006263 0.000009606 -0.000000450 0.000011064 0.000005648 0.000003558 -0.000030838 0.000017630 -0.000013792 0.000006094 0.000030383 0.000012589 379.6823063999998 AuxInfo=1/0/N:21,19,16,15,20,12,17,14,13,18,23,24,22,25,1,3,4,9,11,10,5,6,7,8,2/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,23.1,24.1/rA:33ClSFFOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s2;;;;;s12;s2;s12s14;s12;s9s16;s5s13;s13;s14s18;s17s19;s9s10;s1s22;s3s11s23;s4s10s11;s15;s16;s19;s20;s21;s9;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000116829 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H8ClF2N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.6823063999998 0 1 AuxInfo=1/0/N:21,19,16,15,20,12,17,14,13,18,23,24,22,25,1,3,4,9,11,10,5,6,7,8,2/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,23.1,24.1/rA:33ClSFFOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s2;;;;;s12;s2;s12s14;s12;s9s16;s5s13;s13;s14s18;s17s19;s9s10;s1s22;s3s11s23;s4s10s11;s15;s16;s19;s20;s21;s9;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1048.inp" -scrdir="/scratch/" chk=000116829-Freq.chk nprocshared=12 mem=21GB #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 000116829 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 35 32 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000090 0.084693 0.016354 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.396606e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2332.5801882332 282 656 282 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6823063999998 AuxInfo=1/0/N:21,19,16,15,20,12,17,14,13,18,23,24,22,25,1,3,4,9,11,10,5,6,7,8,2/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,23.1,24.1/rA:33ClSFFOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s2;;;;;s12;s2;s12s14;s12;s9s16;s5s13;s13;s14s18;s17s19;s9s10;s1s22;s3s11s23;s4s10s11;s15;s16;s19;s20;s21;s9;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.823633 0.000000 3.059593 11.603142 0.000000 5.865212 7.910923 4.629652 0.000000 9.361757 5.176705 11.417260 9.586998 0.000000 11.168691 1.857526 11.913863 8.244893 5.637432 0.000000 12.061238 1.616914 13.015827 9.424668 5.236086 2.822692 0.000000 10.698207 1.617460 11.074220 7.025491 6.449246 2.826753 2.810101 0.000000 3.074303 7.782819 4.840501 4.689249 6.595308 8.186972 8.997437 7.779994 0.000000 4.097315 7.470097 4.133106 2.300601 7.901048 7.855852 8.894566 7.004692 2.388819 0.000000 4.083870 9.661716 2.322407 2.307399 10.298878 9.984881 11.130554 8.982164 4.184073 2.426509 0.000000 6.866893 4.136327 8.211813 5.803204 3.794730 4.709884 5.248005 4.542882 3.793204 4.309083 6.734681 0.000000 7.239140 4.665490 9.028137 7.129641 2.495183 5.195343 5.430577 5.447008 4.284871 5.407517 7.812052 1.449647 0.000000 9.260187 1.873532 10.383292 7.239942 3.658404 2.761937 2.869574 2.866952 6.186994 6.304045 8.654622 2.411222 2.792132 0.000000 8.034294 2.801589 9.016807 5.900677 4.255059 3.513342 4.086760 3.128109 4.983389 4.922666 7.268074 1.432956 2.492309 1.386578 0.000000 5.556277 5.279895 6.780773 4.672283 4.991058 5.775470 6.522866 5.356509 2.502926 2.933043 5.355683 1.431049 2.497924 3.725830 2.481230 0.000000 4.452413 6.552063 6.193762 5.164182 5.224771 6.996681 7.691562 6.730495 1.422705 3.004603 5.227766 2.455359 2.866462 4.866563 3.762100 1.401317 0.000000 8.669679 4.112797 10.456210 8.292741 1.396951 4.663362 4.513281 5.241675 5.728720 6.739150 9.161343 2.493561 1.443868 2.401603 2.859857 3.806246 4.309712 0.000000 6.379776 6.097242 8.548987 7.432395 2.982885 6.554823 6.826819 6.823005 3.710010 5.410620 7.684788 2.469742 1.432448 4.223783 3.783270 2.842031 2.457860 2.528012 0.000000 9.596618 2.811277 11.080878 8.355704 2.371986 3.487608 3.136326 4.110107 6.556796 7.134491 9.547034 2.869094 2.474307 1.412645 2.486890 4.300139 5.147496 1.398530 3.799007 0.000000 4.989604 6.891669 7.223728 6.601385 4.372364 7.326154 7.813331 7.362156 2.418803 4.416430 6.538490 2.833504 2.459315 5.057979 4.266450 2.455060 1.437709 3.794721 1.390294 4.933467 0.000000 2.828991 8.207880 3.698389 3.552769 7.754522 8.589937 9.543305 7.948325 1.374182 1.374070 2.809918 4.544164 5.335664 6.809183 5.486165 3.119631 2.541406 6.759150 4.975414 7.407363 3.754868 0.000000 1.806638 9.637099 2.406225 4.058606 9.025819 9.989418 10.978512 9.324852 2.436733 2.427633 2.422794 5.964303 6.668741 8.247597 6.924973 4.547685 3.812227 8.106847 6.143181 8.817825 4.820092 1.439298 0.000000 2.810356 10.219450 1.384096 3.513388 10.175987 10.549153 11.633855 9.709474 3.683622 2.749371 1.347392 6.867922 7.748005 9.008321 7.638294 5.438554 4.960042 9.161863 7.374886 9.735368 6.101751 2.421557 1.398589 0.000000 4.481374 8.319364 3.521009 1.383843 9.200569 8.667570 9.794644 7.646984 3.579860 1.340331 1.344757 5.533880 6.705517 7.351102 5.966382 4.211694 4.339430 8.001945 6.750812 8.296078 5.739460 2.307319 2.674763 2.258359 0.000000 8.084099 2.918740 8.687151 5.139628 5.347976 3.595504 4.397676 2.674906 5.141886 4.555152 6.757335 2.206561 3.492600 2.167762 1.094128 2.731525 4.127396 3.953540 4.672903 3.470552 4.922375 5.368306 6.777621 7.304081 5.419563 0.000000 5.599034 5.351307 6.310496 3.645117 5.946890 5.830385 6.732649 5.115149 2.767298 2.223642 4.614059 2.188996 3.485088 4.083979 2.708103 1.090780 2.163282 4.680088 3.932807 4.936182 3.446714 2.869724 4.288781 4.930708 3.365664 2.500429 0.000000 6.946116 6.754415 9.341384 8.503340 2.703624 7.179134 7.290615 7.634243 4.552249 6.432276 8.644168 3.479947 2.210265 4.905155 4.693956 3.938742 3.436728 2.801016 1.097568 4.191393 2.133449 5.880309 6.942964 8.234971 7.771071 5.653014 5.029408 0.000000 10.660151 2.934555 12.173505 9.369129 2.590440 3.552427 2.701134 4.428720 7.633265 8.216024 10.622960 3.961695 3.468875 2.195946 3.469298 5.392733 6.218454 2.170526 4.694158 1.092838 5.914313 8.499635 9.908388 10.827035 9.360906 4.360738 6.009156 4.910766 0.000000 4.531402 7.974194 7.106002 7.186573 5.030467 8.377794 8.852644 8.456193 2.612485 4.911707 6.780117 3.930535 3.450338 6.129049 5.363481 3.444349 2.197412 4.681090 2.155848 5.909325 1.097046 3.978109 4.764959 6.133145 6.170786 6.002098 4.348238 2.442412 6.841232 0.000000 2.496692 8.620046 4.862625 5.545038 6.872562 9.008618 9.763822 8.709863 1.025349 3.272358 4.692944 4.533380 4.758931 6.944359 5.822025 3.375517 2.078445 6.181184 3.894834 7.156225 2.506001 2.022675 2.531885 3.917011 4.329972 6.079363 3.769740 4.539996 8.204206 2.244293 0.000000 8.845799 6.033548 11.093145 9.671100 0.988300 6.469139 6.184947 7.218719 6.253811 7.818501 10.161277 4.009083 2.575138 4.392456 4.754501 5.002288 4.964450 1.995331 2.544288 3.227153 3.898902 7.501653 8.687293 9.911031 9.147307 5.839855 6.036956 1.953753 3.566220 4.384622 6.392854 0.000000 12.065403 2.360381 12.672348 8.820247 6.524377 1.001683 3.021051 3.058032 9.107297 8.631075 10.672774 5.670092 6.185446 3.663164 4.415519 6.695895 7.948714 5.607290 7.552945 4.371715 8.318556 9.440848 10.827044 11.313868 9.356439 4.365365 6.669291 8.167773 4.288566 9.373658 9.952070 7.388146 0.000000 C14H8ClF2N3O4S 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 0 379.6823063999998 AuxInfo=1/0/N:21,19,16,15,20,12,17,14,13,18,23,24,22,25,1,3,4,9,11,10,5,6,7,8,2/E:(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.2,23.1,24.1/rA:33ClSFFOOO1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s2;s2;s2;;;;;s12;s2;s12s14;s12;s9s16;s5s13;s13;s14s18;s17s19;s9s10;s1s22;s3s11s23;s4s10s11;s15;s16;s19;s20;s21;s9;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3383871 0.0780302 0.0645079 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= 15225 NPrTT= 78362 LenC2= 11633 LenP2D= 36035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.09D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 262 262 262 262 262 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2058.79203250450 -2057.90440812749 0.887624377008 -2056.83737995863 1.067028168855 -2059.05290951095 -2.215529552313 -2059.26543253748 -0.212523026533 -2059.39538095339 -0.129948415907 -2059.49291693396 -0.097535980579 -2059.50135136931 -0.008434435344 -2059.50711750844 -0.005766139129 -2059.50900845151 -0.001890943073 -2059.50922112517 -0.000212673662 -2059.50924379976 -0.000022674584 -2059.50933116359 -0.000087363837 -2059.50932631932 0.000004844279 -2059.50933179726 -0.000005477948 -2059.50933168878 0.000000108481 -2059.50933193234 -0.000000243561 -2059.50933195210 -0.000000019756 -2059.50933195408 -0.000000001981 -2059.50933195442 -0.000000000342 -2059.50933195452 -0.000000000101 -2059.50933195459 -0.000000000070 -2059.50933195 22 2.051946025301e+03 -9.516735882089e+03 3.072700336600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807739828. IVT= 262720 IEndB= 262720 NGot= 2818572288 MDV= 2022164913 LenX= 2022164913 LenY= 2022084948 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807487354. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 1.16D+03 1.62D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 4.28D+02 3.56D+00. 99 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 1.47D+00 2.40D-01. 99 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 2.46D-03 5.60D-03. 95 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.04D-06 8.15D-05. 36 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.45D-10 1.62D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 3.60D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.58D-14 Solved reduced A of dimension 530 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.155 0.519 266.688 1.104 1.204 101.358 770.145 -34.962 618.621 14.626 15.774 203.235 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3102.300S 2017-08-28T21:56:39.000+02:00 -100.76635 -88.32539 -24.32416 -24.31314 -18.82804 -18.80686 -18.78923 -18.78913 -14.09783 -14.06184 -14.06120 -10.09142 -10.08095 -10.05922 -10.02376 -10.01013 -10.00075 -9.98147 -9.96288 -9.96227 -9.95886 -9.95742 -9.94636 -9.94411 -9.93988 -9.24488 -7.91591 -7.07110 -7.05664 -7.05634 -5.93549 -5.93462 -5.93302 -1.16218 -1.15436 -1.00918 -1.00834 -0.98500 -0.93985 -0.92252 -0.90533 -0.87970 -0.85254 -0.83776 -0.79899 -0.75663 -0.74190 -0.73079 -0.70881 -0.67082 -0.65692 -0.64882 -0.61336 -0.60489 -0.59103 -0.56882 -0.55660 -0.53643 -0.52113 -0.50861 -0.50036 -0.48593 -0.48347 -0.48107 -0.47963 -0.46495 -0.45826 -0.43576 -0.43562 -0.42762 -0.42632 -0.42333 -0.41301 -0.40521 -0.39865 -0.38006 -0.37805 -0.37243 -0.37166 -0.36520 -0.35157 -0.34956 -0.34450 -0.33930 -0.33453 -0.33061 -0.32058 -0.30607 -0.29049 -0.28087 -0.28057 -0.27516 -0.26705 -0.26395 -0.26257 -0.25067 -0.24224 -0.21816 -0.12668 -0.11638 -0.10686 -0.10118 -0.07736 -0.07621 -0.05737 -0.03630 -0.01386 -0.00384 0.01077 0.01527 0.01854 0.02656 0.03726 0.04576 0.05704 0.06753 0.09102 0.09747 0.10200 0.11664 0.13132 0.14085 0.14843 0.16087 0.16545 0.17194 0.18103 0.19320 0.19603 0.20299 0.20748 0.21917 0.22464 0.22783 0.23722 0.24586 0.25564 0.25905 0.26663 0.26845 0.27897 0.28951 0.29127 0.29920 0.30275 0.30979 0.31410 0.32161 0.32373 0.32791 0.33510 0.33691 0.33849 0.34463 0.35260 0.35486 0.36475 0.36785 0.37368 0.37857 0.37962 0.38945 0.39733 0.41274 0.41728 0.43344 0.44371 0.44535 0.44893 0.45675 0.47067 0.47467 0.49765 0.50258 0.50717 0.51366 0.52677 0.53350 0.53828 0.55269 0.56450 0.56675 0.59098 0.59274 0.60193 0.60461 0.61015 0.62376 0.63552 0.64426 0.64692 0.66623 0.67653 0.68175 0.68454 0.69120 0.69978 0.71218 0.72191 0.75000 0.75631 0.77170 0.77433 0.78330 0.78858 0.80079 0.81062 0.81658 0.81841 0.84406 0.85599 0.86427 0.87592 0.88505 0.89306 0.89610 0.90132 0.92073 0.93391 0.95352 0.95910 0.97833 0.98376 1.00689 1.01488 1.01703 1.04601 1.05178 1.06736 1.07803 1.12035 1.13098 1.15544 1.17125 1.19735 1.20187 1.28934 1.29063 1.29946 1.32682 1.35493 1.36770 1.39346 1.42687 1.49139 1.58480 1.69377 1.86128 1.89781 5.00426 5.04488 5.08220 5.82239 5.85078 5.87026 7.31340 8.81686 22.21027 22.27227 22.36046 22.44661 22.46907 22.51363 22.54271 22.57476 22.61061 22.65173 22.67661 22.71020 22.73257 22.76279 31.44110 31.44676 31.49484 41.35005 41.40670 41.44378 41.48661 52.92884 52.93891 191.54773 217.72640 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 Cl S F F O O O O N N N C C C C C C C C C C C C C C H H H H H H H H 0.011934 0.985111 -0.141494 -0.131124 -0.404166 -0.566210 -0.497569 -0.497530 -0.448958 -0.098795 -0.002230 0.463242 0.264423 -0.054662 -0.452309 -0.538743 0.493948 0.168706 -0.321904 -0.389690 -0.535668 0.372071 -0.436571 0.276012 0.032311 0.298425 0.339093 0.195943 0.309591 0.234992 0.325232 0.362502 0.384089 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 22 23 24 25 Cl S F F O O O O N N N C C C C C C C C C C C C C C 0.011934 0.985111 -0.141494 -0.131124 -0.041664 -0.182121 -0.497569 -0.497530 -0.123726 -0.098795 -0.002230 0.463242 0.264423 -0.054662 -0.153884 -0.199650 0.493948 0.168706 -0.125961 -0.080099 -0.300676 0.372071 -0.436571 0.276012 0.032311 0.00000 1.20839095e+00 3.17919737e+00 5.75754398e-01 4.06154617e+02 5.19489278e-01 2.66688334e+02 1.10443093e+00 1.20437667e+00 1.01357678e+02 -1.9722 -0.0014 0.0013 0.0017 2.9707 7.4793 18.9253 24.9164 37.3256 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8882 24.8394 37.3204 45.9145 72.4171 73.5680 99.5929 108.1174 136.8858 145.5990 165.9320 188.1034 203.9106 212.8964 222.8675 229.2816 241.0905 248.7040 261.0638 292.9910 306.6332 319.4238 326.1101 339.7309 342.1097 346.2148 397.5917 413.0125 450.4247 470.2337 501.7732 510.5580 532.7300 535.3441 585.5267 587.7773 591.3603 607.6092 617.0353 634.5326 652.0701 666.7838 691.3718 708.8505 734.4591 749.0081 762.5960 775.6189 813.5721 829.3972 861.1711 880.2316 888.6173 936.8973 940.8261 964.7977 966.2740 972.0537 1014.7792 1047.7813 1050.9996 1056.4394 1084.4488 1133.1563 1182.4467 1195.2677 1241.3612 1257.4322 1264.2464 1290.7555 1327.1994 1351.0617 1375.0423 1395.8722 1424.8897 1433.8671 1441.0481 1464.8553 1488.4465 1516.0260 1553.3689 1584.1462 1600.5158 1606.6178 1638.9572 3102.4072 3131.9534 3161.8832 3181.0367 3190.5441 3480.9273 3489.6321 3594.1639 14.8836 9.3888 8.1189 13.3209 7.9051 6.7867 11.3274 4.3502 6.0861 11.2320 1.6194 6.7557 5.2644 9.4341 6.4130 6.7551 11.3858 1.6971 3.6746 4.3659 7.1294 10.2049 10.3748 7.0051 7.2248 9.1208 12.3926 10.6666 2.8287 7.4746 8.2674 12.2308 8.2248 5.5884 8.3479 4.7663 5.8079 8.2154 4.5500 14.2562 2.5582 3.9552 2.0159 6.2398 7.1177 8.2587 7.8421 2.4265 1.9226 10.2173 7.1309 1.4304 1.5306 7.1374 1.4005 2.0408 3.4085 11.2214 7.4341 7.9969 1.2371 2.6518 2.5038 1.3075 1.4635 1.6597 2.3561 1.7322 2.1115 3.8677 11.2145 2.9930 9.7636 3.2592 4.5790 3.4723 4.4519 3.9032 5.2834 4.5766 9.3337 3.7135 4.2033 6.4609 5.4637 1.0869 1.0967 1.0931 1.0930 1.0934 1.0661 1.0756 1.0657 0.0031 0.0034 0.0067 0.0165 0.0244 0.0216 0.0662 0.0300 0.0672 0.1403 0.0263 0.1408 0.1290 0.2519 0.1877 0.2092 0.3899 0.0618 0.1476 0.2208 0.3949 0.6135 0.6501 0.4764 0.4982 0.6441 1.1542 1.0720 0.3381 0.9738 1.2264 1.8784 1.3753 0.9436 1.6863 0.9702 1.1967 1.7870 1.0207 3.3819 0.6409 1.0361 0.5677 1.8473 2.2622 2.7298 2.6870 0.8600 0.7498 4.1411 3.1158 0.6530 0.7121 3.6913 0.7304 1.1192 1.8751 6.2471 4.5105 5.1727 0.8051 1.7438 1.7349 0.9891 1.2056 1.3970 2.1391 1.6137 1.9884 3.7965 11.6387 3.2190 10.8766 3.7416 5.4775 4.2062 5.4470 4.9347 6.8966 6.1974 13.2695 5.4907 6.3439 9.8258 8.6471 6.1637 6.3385 6.4389 6.5163 6.5577 7.6112 7.7170 8.1113 0.0399 1.4018 0.5158 0.3910 0.3304 0.3919 0.4096 8.1546 4.8673 1.9051 45.6598 12.3216 5.6716 3.4522 8.6909 0.7240 1.6613 79.7177 37.6104 29.7034 0.5839 3.5682 25.7577 2.2150 2.3393 4.7450 20.4000 84.4107 42.9120 3.4511 7.2069 4.4063 85.0632 44.3887 14.8725 12.8163 37.0345 34.8080 13.4344 25.2165 0.5906 9.3078 13.4198 1.2132 19.3858 32.8590 15.4892 3.4985 70.2299 85.9545 24.4841 6.0760 12.8134 20.2454 3.4238 56.2304 63.0273 49.0158 87.7585 6.9099 70.7850 18.2315 72.5989 255.9688 9.5929 4.5668 40.8627 51.9134 66.8630 98.7987 184.5004 98.9860 93.3165 11.6394 28.8658 6.0571 70.2708 133.3932 61.3316 43.5846 824.2569 715.2852 295.2971 32.8077 6.4605 14.8789 16.1836 5.4582 19.3292 12.2137 47.7476 45.8260 35.8353 17 16 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.01 0.00 0.34 0.00 -0.01 0.14 0.00 0.00 0.16 0.01 0.00 -0.45 0.00 0.00 -0.22 0.03 0.14 0.16 -0.01 -0.06 0.12 -0.01 -0.05 0.24 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 -0.01 0.07 0.00 0.00 -0.01 0.00 0.00 -0.19 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