Gaussian 09 GINC-KIMIK2021 CBGUSER 000035719 EM64L-G09RevD.01 4-May-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 202.1445999999999 0 1 AuxInfo=1/0/N:7,8,16,14,15,12,13,5,6,4,10,9,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3;s9;s1s2s9;s10;s10;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12078.inp" -scrdir="/scratch/" chk=000035719.chk nprocshared=4 mem=7GB #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 000035719 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 6 11 11 9 31 32 5 7 8 17 6 18 19 20 21 22 23 24 25 26 27 10 11 28 12 13 14 29 15 30 16 33 16 34 35 1.4222 1.3722 1.2245 1.4655 1.0193 1.0195 1.5373 1.5304 1.5292 1.0971 1.524 1.0977 1.098 1.0948 1.0946 1.095 1.0959 1.0946 1.0945 1.0955 1.0949 1.5138 1.5201 1.0973 1.3839 1.384 1.3948 1.0862 1.3949 1.0855 1.3948 1.0862 1.395 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 9 9 31 5 5 5 7 7 8 4 4 4 6 6 18 1 1 1 5 5 20 4 4 4 22 22 23 4 4 4 25 25 26 3 3 3 10 10 11 9 9 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 31 32 32 7 8 17 8 17 17 6 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 11 28 11 28 28 12 13 13 2 9 9 14 29 29 15 30 30 16 33 33 16 34 34 15 35 35 115.9029 109.8037 110.0631 106.4565 109.8544 112.3858 107.8312 109.7452 108.5818 108.3419 113.7456 109.6703 109.6945 109.2144 108.9456 105.2177 108.6949 108.6985 108.2851 110.7657 110.9349 109.3951 111.1481 109.9836 112.5157 107.4418 108.5477 106.9908 112.2829 110.2971 110.7661 107.3844 108.2521 107.6843 111.36 108.3427 107.9841 112.232 110.3417 106.3632 119.2044 119.2085 121.587 124.9838 109.7072 125.3026 119.211 121.2885 119.5005 119.2034 122.6091 118.1758 119.9985 120.0039 119.9975 119.9971 120.0232 119.9791 120.0029 120.0034 119.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 6 6 31 31 31 32 32 32 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 7 7 7 17 17 17 4 4 4 18 18 18 19 19 19 3 3 11 11 28 28 3 3 10 10 28 28 9 9 13 13 9 9 12 12 10 10 29 29 10 10 30 30 12 12 33 33 13 13 34 34 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 11 11 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 5 20 21 2 9 10 11 28 10 11 28 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 20 21 1 20 21 1 20 21 12 13 12 13 12 13 1 2 1 2 1 2 14 29 14 29 15 30 15 30 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 179.9913 59.3489 -59.4061 0.0139 -179.1025 58.9415 -177.1634 -62.3494 -57.9344 65.9606 -179.2253 -58.5174 178.8615 63.7724 63.9752 -58.6459 -173.735 -176.6845 60.6944 -54.3947 -51.229 -170.0871 70.7469 -175.2722 65.8698 -53.2962 66.4725 -52.3856 -171.5515 -66.9055 173.3701 54.2509 55.6488 -64.0756 176.8052 174.0528 54.3283 -64.7909 -179.165 -59.8068 61.8826 -56.2937 63.0644 -175.2462 58.133 177.4911 -60.8195 -88.3146 91.6678 150.0237 -29.994 31.5907 -148.4269 174.523 -4.5899 -62.1061 118.781 58.6512 -120.4617 179.9965 0.0687 0.0145 -179.9132 -179.9908 -1.2616 -0.0089 178.7203 -0.0173 -179.9691 179.9117 -0.04 0.006 179.715 -178.7796 0.9293 0.0148 -179.9108 179.9666 0.041 -0.0091 179.9165 -179.7181 0.2074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8103 LenP2D= 26273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 9.49D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00349 0.00374 0.00399 0.00460 0.00545 0.00756 0.01504 0.01623 0.01718 0.02155 0.02157 0.02158 0.02163 0.02187 0.02194 0.02231 0.02259 0.02277 0.03317 0.03603 0.04250 0.04793 0.04876 0.04942 0.05255 0.05429 0.05451 0.05463 0.05542 0.05547 0.05598 0.06088 0.06886 0.08601 0.11316 0.12379 0.13619 0.15381 0.15794 0.15984 0.15999 0.16000 0.16000 0.16001 0.16003 0.16004 0.16016 0.16047 0.16072 0.16314 0.16477 0.17440 0.17591 0.18990 0.21953 0.21991 0.22095 0.22648 0.23303 0.23960 0.24663 0.25779 0.27041 0.29244 0.29531 0.29819 0.30323 0.30549 0.31624 0.33592 0.33939 0.33953 0.33991 0.34151 0.34192 0.34226 0.34255 0.34286 0.34290 0.34350 0.34434 0.35100 0.35256 0.35269 0.35273 0.35339 0.36149 0.39205 0.42475 0.43165 0.43526 0.44440 0.46048 0.46768 0.47650 0.48933 0.49312 0.91002 RFO step: Lambda=-2.46797586D-07. 1 2 3 0.00197167 0.00000196 0.00000000 0.00000177 0.00000138 0.00000138 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 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.83346 2.61406 2.37089 2.76946 1.93007 1.93596 2.94157 2.92719 2.92739 2.09782 2.89058 2.09229 2.09250 2.08663 2.08661 2.09019 2.08919 2.09060 2.09075 2.08930 2.09033 2.92451 2.90295 2.09067 2.67445 2.67993 2.67219 2.07306 2.66745 2.07209 2.67128 2.07102 2.67547 2.07123 2.07085 2.02819 2.00891 1.98789 2.00250 1.96328 1.96317 1.84537 1.93754 1.87378 1.87373 1.99195 1.90706 1.90838 1.89269 1.89294 1.86672 1.85412 1.88283 1.88420 1.97235 1.97197 1.89413 1.94276 1.93104 1.94820 1.88315 1.88338 1.87240 1.94839 1.93113 1.94350 1.87194 1.88327 1.88264 2.01199 1.87520 1.93459 1.89220 1.87762 1.86682 2.10238 2.09972 2.08096 2.16535 1.94258 2.17498 2.10285 2.08546 2.09488 2.10077 2.08452 2.09789 2.09555 2.09282 2.09481 2.09757 2.09279 2.09283 2.08864 2.09735 2.09720 -3.11585 1.04774 -0.99598 -0.04565 3.07186 0.73511 2.84640 -1.40281 -1.62939 0.48189 2.51587 -1.09248 3.06860 1.03092 1.11100 -1.01110 -3.04878 -3.13239 1.02870 -1.00898 -0.90971 -3.00345 1.19596 -3.12693 1.06251 -1.02127 1.11319 -0.98056 -3.06433 -1.19548 3.00433 0.91069 1.02181 -1.06157 3.12797 3.06490 0.98152 -1.11212 -3.12069 -1.05946 1.09980 -0.99068 1.07055 -3.05338 1.03059 3.09182 -1.03210 -2.27516 0.84995 1.90601 -1.25206 -0.10708 3.01803 2.66993 -0.49590 -1.42819 1.68916 0.59193 -2.57391 3.12137 -0.01975 -0.00392 3.13815 -3.12769 0.01785 -0.00238 -3.14002 0.00581 -3.13303 -3.13625 0.00809 0.00679 -3.13561 -3.13879 0.00200 -0.00139 -3.14080 3.13744 -0.00197 -0.00488 3.13453 3.13752 -0.00626 -0.00003 0.00005 -0.00010 -0.00007 -0.00004 -0.00006 0.00005 0.00003 0.00000 -0.00002 0.00003 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 -0.00004 0.00005 0.00001 0.00006 0.00002 0.00006 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00007 0.00001 0.00006 -0.00002 0.00002 0.00007 -0.00010 0.00003 -0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00006 0.00004 -0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00034 -0.00015 -0.00009 -0.00012 -0.00013 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00008 -0.00001 0.00018 -0.00013 0.00001 0.00001 0.00009 0.00003 0.00010 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00052 0.00055 0.00049 -0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00008 0.00000 -0.00006 -0.00006 0.00011 -0.00009 -0.00007 0.00004 0.00013 -0.00008 -0.00005 0.00004 0.00002 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00005 -0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00025 -0.00011 0.00019 0.00060 -0.00028 -0.00014 -0.00012 0.00010 0.00002 -0.00002 -0.00030 0.00029 0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00005 -0.00001 0.00007 -0.00010 0.00002 -0.00002 -0.00001 0.00003 -0.00028 -0.00017 -0.00031 0.00083 -0.00007 0.00137 0.00190 0.00178 -0.00064 -0.00011 -0.00023 -0.00030 -0.00028 -0.00014 -0.00033 -0.00031 -0.00017 -0.00031 -0.00030 -0.00015 -0.00033 -0.00030 -0.00029 -0.00031 -0.00028 -0.00027 -0.00035 -0.00032 -0.00031 -0.00006 -0.00008 -0.00002 -0.00010 -0.00012 -0.00006 -0.00005 -0.00006 0.00000 -0.00025 -0.00029 -0.00033 -0.00023 -0.00027 -0.00032 -0.00031 -0.00035 -0.00040 0.00139 0.00118 0.00125 0.00103 0.00124 0.00103 0.00068 -0.00023 0.00068 -0.00023 0.00059 -0.00032 -0.00029 -0.00020 -0.00008 0.00001 0.00022 0.00029 0.00001 0.00008 0.00009 0.00004 0.00000 -0.00005 0.00004 0.00016 -0.00003 0.00009 -0.00004 -0.00003 0.00001 0.00002 -0.00003 -0.00004 -0.00014 -0.00015 -0.00020 0.00005 -0.00010 -0.00032 -0.00012 -0.00014 0.00012 0.00004 0.00000 -0.00003 0.00009 0.00008 -0.00002 -0.00002 0.00002 0.00002 0.00005 0.00001 -0.00005 0.00003 0.00004 0.00007 0.00017 0.00014 -0.00010 -0.00002 0.00003 0.00001 0.00008 0.00000 0.00006 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00047 0.00060 0.00069 -0.00003 0.00017 0.00001 0.00004 -0.00009 -0.00012 0.00018 0.00013 -0.00010 0.00005 -0.00020 -0.00008 0.00011 0.00006 -0.00014 -0.00015 0.00004 0.00007 0.00003 0.00006 -0.00007 -0.00006 0.00005 -0.00002 -0.00012 0.00007 0.00003 0.00001 0.00004 -0.00003 0.00011 -0.00012 -0.00014 0.00004 0.00011 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0.00009 0.00010 0.00003 -0.00001 0.00001 0.00003 0.00008 0.00000 -0.00004 0.00004 0.00005 0.00004 0.00008 0.00013 0.00008 -0.00015 0.00004 0.00002 0.00016 0.00003 0.00016 0.00001 -0.00007 0.00005 0.00002 -0.00004 0.00100 0.00116 0.00119 -0.00007 0.00018 -0.00002 0.00003 -0.00005 -0.00010 0.00026 0.00013 -0.00015 0.00000 -0.00009 -0.00017 0.00004 0.00010 -0.00001 -0.00023 -0.00001 0.00011 0.00005 0.00008 -0.00006 -0.00010 0.00007 -0.00004 -0.00008 0.00001 0.00004 0.00002 0.00005 -0.00005 -0.00014 -0.00023 0.00005 0.00064 -0.00017 -0.00015 0.00012 -0.00020 0.00008 -0.00011 -0.00038 0.00048 -0.00004 0.00001 0.00004 -0.00002 0.00005 -0.00003 -0.00002 0.00006 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00168 -0.00149 -0.00167 0.00030 -0.00007 0.00313 0.00369 0.00341 -0.00115 -0.00059 -0.00087 -0.00083 -0.00110 -0.00088 -0.00069 -0.00096 -0.00074 -0.00073 -0.00100 -0.00078 -0.00041 -0.00037 -0.00033 -0.00063 -0.00059 -0.00055 -0.00049 -0.00045 -0.00042 -0.00076 -0.00075 -0.00072 -0.00068 -0.00066 -0.00064 -0.00078 -0.00076 -0.00074 -0.00209 -0.00206 -0.00210 -0.00175 -0.00172 -0.00176 -0.00200 -0.00197 -0.00201 0.00051 0.00060 0.00042 0.00051 0.00035 0.00044 0.00169 0.00131 0.00177 0.00139 0.00182 0.00144 0.00005 0.00009 -0.00003 0.00001 -0.00007 -0.00006 0.00001 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00004 -0.00002 0.00002 -0.00005 -0.00006 0.00001 -0.00006 0.00001 2.83331 2.61445 2.37064 2.76905 1.92984 1.93568 2.94168 2.92726 2.92740 2.09776 2.89067 2.09239 2.09252 2.08662 2.08662 2.09022 2.08927 2.09061 2.09071 2.08934 2.09038 2.92455 2.90304 2.09079 2.67452 2.67978 2.67222 2.07308 2.66761 2.07212 2.67144 2.07104 2.67540 2.07128 2.07087 2.02815 2.00990 1.98905 2.00369 1.96321 1.96335 1.84535 1.93757 1.87373 1.87363 1.99221 1.90719 1.90823 1.89268 1.89285 1.86655 1.85416 1.88293 1.88419 1.97213 1.97197 1.89424 1.94282 1.93112 1.94814 1.88305 1.88345 1.87236 1.94832 1.93114 1.94354 1.87196 1.88332 1.88259 2.01185 1.87497 1.93464 1.89285 1.87745 1.86667 2.10250 2.09952 2.08104 2.16524 1.94220 2.17546 2.10280 2.08547 2.09491 2.10075 2.08457 2.09786 2.09553 2.09287 2.09478 2.09757 2.09276 2.09286 2.08864 2.09735 2.09719 -3.11753 1.04625 -0.99765 -0.04535 3.07179 0.73824 2.85009 -1.39940 -1.63055 0.48130 2.51500 -1.09332 3.06750 1.03004 1.11031 -1.01206 -3.04952 -3.13312 1.02770 -1.00976 -0.91011 -3.00382 1.19563 -3.12756 1.06192 -1.02182 1.11269 -0.98101 -3.06475 -1.19624 3.00358 0.90997 1.02113 -1.06223 3.12734 3.06412 0.98076 -1.11286 -3.12278 -1.06152 1.09770 -0.99243 1.06883 -3.05514 1.02859 3.08985 -1.03411 -2.27465 0.85055 1.90643 -1.25156 -0.10673 3.01847 2.67162 -0.49459 -1.42641 1.69056 0.59375 -2.57246 3.12142 -0.01966 -0.00395 3.13815 -3.12776 0.01779 -0.00236 -3.14000 0.00582 -3.13300 -3.13629 0.00808 0.00682 -3.13558 -3.13877 0.00202 -0.00135 -3.14083 3.13746 -0.00201 -0.00493 3.13454 3.13746 -0.00625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000024 0.006649 0.001972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.233295e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 6 11 11 9 31 32 5 7 8 17 6 18 19 20 21 22 23 24 25 26 27 10 11 28 12 13 14 29 15 30 16 33 16 34 35 1.4994 1.3833 1.2546 1.4655 1.0214 1.0245 1.5566 1.549 1.5491 1.1101 1.5296 1.1072 1.1073 1.1042 1.1042 1.1061 1.1056 1.1063 1.1064 1.1056 1.1062 1.5476 1.5362 1.1063 1.4153 1.4182 1.4141 1.097 1.4116 1.0965 1.4136 1.0959 1.4158 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 9 9 31 5 5 5 7 7 8 4 4 4 6 6 18 1 1 1 5 5 20 4 4 4 22 22 23 4 4 4 25 25 26 3 3 3 10 10 11 9 9 12 1 1 2 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 31 32 32 7 8 17 8 17 17 6 18 19 18 19 19 5 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 10 11 28 11 28 28 12 13 13 2 9 9 14 29 29 15 30 30 16 33 33 16 34 34 15 35 35 116.2068 115.1019 113.8974 114.7349 112.4874 112.4814 105.7317 111.0127 107.3596 107.357 114.1302 109.2667 109.3423 108.4429 108.4576 106.9553 106.2332 107.8783 107.9569 113.0076 112.9858 108.5257 111.3122 110.6405 111.6236 107.8966 107.9098 107.2804 111.6346 110.6454 111.3545 107.2541 107.9033 107.8671 115.2787 107.4408 110.8437 108.4153 107.5798 106.9606 120.4577 120.3053 119.2303 124.0655 111.3017 124.6172 120.4844 119.4879 120.0277 120.3653 119.4341 120.2002 120.0664 119.9095 120.0239 120.1819 119.9078 119.9104 119.6702 120.1692 120.1605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 11 6 6 31 31 31 32 32 32 7 7 7 8 8 8 17 17 17 5 5 5 8 8 8 17 17 17 5 5 5 7 7 7 17 17 17 4 4 4 18 18 18 19 19 19 3 3 11 11 28 28 3 3 10 10 28 28 9 9 13 13 9 9 12 12 10 10 29 29 10 10 30 30 12 12 33 33 13 13 34 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 11 11 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 5 20 21 2 9 10 11 28 10 11 28 6 18 19 6 18 19 6 18 19 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 20 21 1 20 21 1 20 21 12 13 12 13 12 13 1 2 1 2 1 2 14 29 14 29 15 30 15 30 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 -178.5253 60.0312 -57.0652 -2.6154 176.0048 42.1189 163.0866 -80.375 -93.3573 27.6104 144.1488 -62.5947 175.8181 59.0676 63.6554 -57.9318 -174.6822 -179.4728 58.94 -57.8105 -52.1223 -172.0851 68.5235 -179.1601 60.8771 -58.5142 63.781 -56.1817 -175.5731 -68.4958 172.1355 52.1786 58.5453 -60.8234 179.2197 175.6057 56.237 -63.7198 -178.8026 -60.7026 63.0137 -56.7619 61.338 -174.9457 59.0485 177.1485 -59.1352 -130.3572 48.6987 109.2062 -71.738 -6.1352 172.9206 152.976 -28.413 -81.8291 96.7819 33.9151 -147.4739 178.8415 -1.1314 -0.2244 179.8027 -179.2035 1.0229 -0.1362 -179.9097 0.3331 -179.5092 -179.6942 0.4636 0.3888 -179.6572 -179.8394 0.1146 -0.0798 -179.9548 179.7623 -0.1127 -0.2795 179.5955 179.7666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,5,6,4,10,9,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3;s9;s1s2s9;s10;s10;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304210 0.000000 3.626965 2.718960 0.000000 3.786830 5.191481 7.332268 0.000000 2.394718 4.208431 6.016185 1.537305 0.000000 1.422171 2.709687 4.785850 2.563753 1.524028 0.000000 4.304625 5.280116 7.628487 1.530394 2.510677 3.008930 0.000000 4.382725 5.407385 7.674397 1.529185 2.547998 3.112192 2.502351 0.000000 2.366542 2.441632 1.465511 6.152087 4.742431 3.691356 6.565936 6.637991 0.000000 2.910274 3.486194 2.460772 6.483857 5.024712 4.238283 6.779669 7.269521 1.513805 0.000000 1.372239 1.224538 2.420851 4.924206 3.670475 2.368687 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7.024029 8.665415 7.611694 2.947571 4.776861 2.671595 1.722877 0.000000 5.487954 6.555169 5.801588 8.106898 6.759118 6.599857 8.294978 9.329273 4.750006 3.446939 5.585182 2.178561 3.921119 1.095938 3.440729 2.179360 8.320464 6.937359 5.947493 7.529711 6.593159 7.593502 9.301461 8.390668 9.438474 10.259752 9.432619 4.695679 2.509508 5.017610 5.666227 6.476563 0.000000 5.911077 5.346478 5.113503 8.781273 7.649529 6.724191 8.461932 9.749350 4.748420 3.446773 5.200574 3.918906 2.176376 3.439710 1.096048 2.180223 9.450718 8.225162 7.170128 7.403455 6.182182 7.921693 9.455975 8.010354 9.391243 10.654420 10.150059 5.580762 5.015908 2.509613 4.982705 5.125187 4.347065 0.000000 6.429131 6.741284 6.240829 9.051446 7.849276 7.360366 8.853505 10.262083 5.483533 3.936090 6.157818 3.443507 3.443828 2.180846 2.182748 1.095849 9.457007 8.308188 7.090446 8.254068 6.993575 8.105509 9.833248 8.707409 10.169355 11.152410 10.580377 5.911937 4.349948 4.351123 6.030953 6.613360 2.512672 2.512925 0.000000 0.8328137 0.2345277 0.2065794 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= 193 193 193 193 193 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8026 LenP2D= 25863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.04D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.641948401064 -710.664349349564 -0.022400948501 -710.895237196751 -0.230887847187 -710.014706469599 0.880530727152 -710.935110752514 -0.920404282915 -711.026222861109 -0.091112108595 -711.027790694893 -0.001567833784 -711.027905322057 -0.000114627164 -711.027924563280 -0.000019241223 -711.027859698885 0.000064864395 -711.027859711085 -0.000000012200 -711.027860256626 -0.000000545541 -711.027860532055 -0.000000275429 -711.027860603007 -0.000000070953 -711.027860605649 -0.000000002641 -711.027860605777 -0.000000000128 -711.027860605767 0.000000000010 -711.027860606 17 7.085034325108e+02 -3.832872127708e+03 1.325420751582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.04719763e-01 -1.14361669e+00 3.53613184e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 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 1 1 1 1 1 1 1 1 -0.021737567 -0.004944648 0.017737350 0.016426551 0.017612934 -0.028115728 -0.006116509 0.009085460 -0.000188222 -0.005412324 0.006272119 -0.007532134 -0.004320998 -0.001935436 0.006736988 0.028488078 -0.008216850 -0.005189984 0.006674173 -0.007790415 -0.002561944 0.003866542 -0.000678354 0.004928780 0.000671343 0.005251800 -0.000472107 0.024160696 0.019737690 0.009357969 -0.020175922 -0.007058381 0.021347752 -0.011855384 -0.005168550 0.010832570 -0.001738374 -0.013207821 -0.017019361 -0.010194429 -0.002501701 0.008458276 0.001334096 -0.004999214 -0.010821906 -0.006782966 -0.012084556 -0.002012418 0.001254421 -0.005684115 0.003950812 -0.000374651 0.003561019 0.006474355 -0.003389444 -0.005257616 -0.002925370 0.004454678 0.006409930 -0.002514642 0.002694425 0.001255659 -0.007406249 -0.004834901 -0.004875297 -0.003018396 0.006213519 -0.002173558 -0.003050224 -0.001844869 0.005487900 -0.002993430 -0.001868011 0.005342134 -0.003753980 0.006733838 -0.000665403 -0.001116072 0.000129313 0.003226584 0.007111387 -0.000553280 -0.000664491 0.005893393 0.000988245 0.004691791 0.005952271 0.006898439 0.004326836 -0.002305350 -0.007656222 0.004427186 0.007618783 0.004605172 0.003430280 -0.011704670 -0.004572219 -0.002272786 0.004374733 0.001060107 -0.004085911 -0.005331332 -0.003225565 -0.005854220 -0.000741900 0.028488078 0.008742257 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -711.047905194513 -711.048352855756 -0.000447661243 -711.048345794974 0.000007060782 -711.048356036908 -0.000010241934 -711.048470909551 -0.000114872642 -711.048470083649 0.000000825901 -711.048471319642 -0.000001235993 -711.048471362662 -0.000000043020 -711.048471400563 -0.000000037901 -711.048471400981 -0.000000000419 -711.048471401162 -0.000000000181 -711.048471401145 0.000000000017 -711.048471401 12 7.074212458554e+02 -3.784271229978e+03 1.301872334662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153359. IVT= 138608 IEndB= 138608 NGot= 939524096 MDV= 745310938 LenX= 745310938 LenY= 745271293 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807848 -18.763417 -13.971119 -10.028578 -9.952506 -9.948527 -9.916885 -9.910238 -9.908326 -9.908065 -9.907636 -9.906724 -9.905793 -9.898679 -9.885110 -9.885076 -1.010598 -0.932982 -0.812704 -0.772375 -0.740940 -0.695045 -0.676465 -0.675345 -0.627757 -0.616314 -0.580299 -0.547836 -0.537189 -0.505585 -0.497101 -0.474793 -0.461642 -0.438930 -0.420977 -0.416404 -0.410064 -0.402644 -0.396765 -0.388000 -0.379876 -0.374508 -0.372509 -0.358504 -0.349308 -0.342005 -0.332732 -0.324202 -0.313553 -0.309489 -0.302124 -0.299964 -0.289916 -0.286770 -0.278746 -0.258780 -0.241039 -0.227887 -0.219250 -0.176143 -0.055971 -0.040350 -0.027328 0.042101 0.072538 0.083539 0.095184 0.100002 0.100672 0.103371 0.122823 0.124689 0.129371 0.134012 0.135096 0.136535 0.144023 0.148299 0.151578 0.160006 0.163550 0.170629 0.176727 0.184465 0.190760 0.193487 0.201134 0.202669 0.209270 0.213986 0.217821 0.230455 0.234769 0.248414 0.259682 0.263593 0.272955 0.283242 0.286289 0.291076 0.294987 0.297560 0.322333 0.328560 0.335198 0.336394 0.343262 0.349039 0.351257 0.355680 0.367669 0.369815 0.377940 0.388306 0.392130 0.398992 0.408473 0.416706 0.429999 0.433302 0.440767 0.448292 0.458906 0.469124 0.475252 0.484386 0.490747 0.507327 0.512711 0.519228 0.528608 0.552760 0.563889 0.587738 0.614464 0.627290 0.641767 0.652347 0.661275 0.685451 0.741807 0.759814 0.764803 0.771579 0.793706 0.850572 0.864186 0.882587 0.897638 0.913115 0.919457 0.931253 0.945845 0.950456 0.976206 0.986261 0.998822 1.014739 1.036876 1.043423 1.051504 1.055465 1.064561 1.083164 1.087992 1.110384 1.116745 1.128395 1.148512 1.168353 1.189441 1.202093 1.252006 1.270925 1.310221 1.318030 1.359824 1.394357 1.437673 1.503063 1.687480 1.761602 22.290223 22.447899 22.477631 22.546904 22.553986 22.557580 22.624308 22.637056 22.646356 22.663106 22.665349 22.684040 22.776944 31.493860 41.516474 41.545916 29.115305 29.117110 22.048930 15.956286 15.958747 15.957486 15.955127 15.960527 15.956070 15.955792 15.956378 15.954985 15.954733 15.957126 15.957028 15.957510 2.485683 2.805057 1.735219 1.555150 1.374371 1.623738 1.599305 1.609967 1.626338 1.339702 1.522240 1.438164 1.529470 1.709443 1.338135 1.258787 1.125700 1.150057 1.604083 1.348895 1.218893 1.528179 1.626530 1.259811 1.211668 1.196855 1.269494 1.420489 1.321497 1.325308 1.156746 1.044017 1.330335 1.618812 1.672480 1.414563 1.331726 1.293846 1.326954 2.219041 1.896942 1.140686 1.719257 1.667853 1.957430 1.389119 1.828272 2.016657 1.332759 1.248583 1.517790 1.162028 1.216439 1.039076 1.252614 1.226752 1.138573 1.160189 1.435611 1.215139 1.160587 1.294512 1.300847 1.312691 1.420078 1.046119 1.648281 1.309514 1.220371 1.404690 1.468594 1.364163 1.427320 1.150229 1.092864 1.654507 1.239258 1.554426 1.383861 1.476023 1.273559 1.386957 1.409237 1.227169 1.468270 1.446329 1.306753 1.718835 1.811027 1.479367 1.785971 1.785405 1.853896 1.670310 1.629095 1.681146 1.868547 1.585318 1.879868 1.787978 2.103452 2.017072 2.043810 1.918782 2.366739 2.016390 2.119355 2.189694 2.493619 2.019579 1.920864 2.057005 2.382070 2.483972 1.809591 1.949769 1.971453 2.056582 2.587773 3.023770 1.903218 2.034367 2.104714 2.355827 2.283420 2.527758 2.397601 2.562545 2.613505 2.749084 2.977756 2.808753 2.833712 2.996123 2.917230 2.959584 3.153629 2.974424 2.810912 3.039770 2.933435 2.785468 3.043559 2.739629 2.573871 2.719513 2.844155 3.011708 2.793734 2.649354 2.703967 2.567127 2.765523 2.558833 2.596290 2.701052 2.727787 2.653028 2.892931 2.858405 2.955052 3.135996 3.036166 3.043366 5.096254 5.329058 57.409978 57.400966 57.414806 57.406933 57.403587 57.403486 57.397444 57.399698 57.393692 57.379952 57.378237 57.396328 57.382732 80.073180 105.848867 105.840621 7.074212458554D+02 PT2656.100S Thu May 4 11:06:09 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13241 0.85924 0.95337 0.89396 1.02452 1.19592 1.19440 0.21376 0.38900 0.39381 1.13253 0.85916 0.97472 0.85956 1.26071 1.07020 1.04613 0.42316 0.37320 0.25336 1.15922 0.83125 0.82328 0.78030 0.99221 1.04003 1.06729 0.22172 0.36281 0.32919 1.17436 0.81422 0.72392 0.55535 0.84838 0.86826 0.88148 0.04936 0.04661 0.07399 1.17429 0.81420 0.72449 0.63405 0.87485 0.90473 0.88566 0.08911 0.16468 0.14642 1.17442 0.81415 0.74770 0.62888 0.70567 0.95436 0.91869 0.04318 0.18024 0.12880 1.17426 0.81435 0.72467 0.69602 0.91911 0.90207 0.88062 0.23339 0.20636 0.15923 1.17426 0.81435 0.72468 0.69562 0.90029 0.88412 0.91714 0.20116 0.16441 0.23328 1.17431 0.81398 0.72785 0.65895 0.84555 0.82692 0.94102 0.07971 0.04819 0.23040 1.17444 0.81394 0.75718 0.39484 0.79825 0.86187 0.91147 0.13392 -0.06042 -0.26013 1.17465 0.81390 0.80741 0.25032 0.87158 0.74037 0.81942 0.05258 0.14809 0.08072 1.17440 0.81406 0.75278 0.55386 0.80836 0.87639 0.92664 0.20022 0.11166 0.20214 1.17438 0.81403 0.75147 0.55340 0.80514 0.88902 0.91889 0.17958 0.17744 0.13069 1.17442 0.81416 0.75586 0.52065 0.80250 0.88135 0.91895 0.17245 0.12763 0.05475 1.17442 0.81416 0.75604 0.52093 0.80277 0.87260 0.92777 0.18304 0.03957 0.13007 1.17443 0.81418 0.75558 0.53406 0.80964 0.88813 0.90321 0.21625 0.15550 -0.00669 0.51739 0.27544 0.51258 0.27229 0.51254 0.27002 0.51429 0.24416 0.51443 0.24425 0.51102 0.27222 0.51087 0.27416 0.51156 0.27685 0.51148 0.27788 0.51083 0.27384 0.51101 0.27271 0.51335 0.23752 0.51542 0.24980 0.51378 0.23431 0.50042 0.22427 0.49236 0.19862 0.51608 0.25775 0.51592 0.25862 0.51586 0.25554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 H H H H H H H H -0.250396 -0.252741 -0.607311 -0.035934 -0.412482 -0.296100 -0.710094 -0.709309 -0.346884 0.474643 0.240969 -0.420510 -0.394060 -0.222711 -0.221366 -0.244271 0.207170 0.215130 0.217442 0.241553 0.241323 0.216758 0.214965 0.211587 0.210643 0.215327 0.216279 0.249130 0.234777 0.251913 0.275310 0.309021 0.226177 0.225454 0.228598 0.00000 1.77531437e-01 -8.51796718e-01 2.56682825e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4512 -2.1651 0.6524 2.3058 -84.3837 -99.7164 -94.8423 -0.2100 3.9102 -0.3806 8.5971 -6.7356 -1.8615 -0.2100 3.9102 -0.3806 -6.6047 -16.5805 11.7358 -29.8804 -8.6085 -4.1473 -27.0389 -3.5968 1.0834 5.8210 -5541.4638 -1340.6639 -542.9448 2.2106 -118.1176 50.3714 -16.6590 -147.4834 27.4035 -1044.3660 -988.1787 -306.0026 4.6463 -31.7244 17.2011 0 -711.0484714 7.056E-9 4.387E-5 6.3917465,-5.0077677,-1.3839788,-0.1561231,2.907124,-0.2829451 C01 [X(C13H19N1O2)] 0.1775314 -0.8517967 0.2566828 @ 0.000023606 -0.000097861 -0.000013748 -0.000003733 -0.000068384 0.000083197 0.000006078 -0.000109818 -0.000152501 0.000018767 0.000006245 0.000022094 0.000027709 0.000014714 -0.000033660 -0.000081052 0.000041860 0.000003852 -0.000031375 -0.000003957 0.000000701 -0.000000910 -0.000001206 -0.000015497 -0.000032492 -0.000008300 -0.000047147 -0.000057610 -0.000050496 0.000045067 0.000028083 0.000233556 -0.000139048 0.000030074 0.000016923 0.000006584 0.000060608 0.000102993 0.000048334 -0.000000564 -0.000027450 0.000043637 -0.000021632 -0.000055636 -0.000002845 -0.000016889 0.000006385 -0.000046573 0.000002687 0.000013505 -0.000012993 -0.000007931 0.000012957 0.000035837 -0.000012038 -0.000003573 0.000013254 0.000001526 -0.000004773 0.000017548 0.000007403 -0.000014146 0.000002492 0.000003037 -0.000021181 0.000002787 0.000023882 -0.000019357 -0.000010404 0.000006342 0.000008598 0.000002037 -0.000004190 -0.000019879 0.000005585 0.000019696 -0.000002322 0.000009312 0.000002608 0.000013686 0.000020035 -0.000023886 0.000002260 0.000031046 -0.000008309 0.000005636 0.000007578 0.000006919 0.000002275 -0.000020229 0.000051710 0.000027431 0.000057545 -0.000003354 0.000018128 0.000062111 -0.000006016 -0.000005893 0.000001180 -0.000005884 -0.000004275 -0.000019844 -0.000002868 -0.000008643 -0.000007322 202.1445999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,5,6,4,10,9,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3;s9;s1s2s9;s10;s10;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000035719 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:7,8,16,14,15,12,13,5,6,4,10,9,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3;s9;s1s2s9;s10;s10;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13730.inp" -scrdir="/scratch/" chk=000035719-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 000035719 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 16 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000285 0.000063 0.123828 0.029228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.531669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1063.9292092423 198 460 198 60 60 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,5,6,4,10,9,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3;s9;s1s2s9;s10;s10;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330635 0.000000 3.600899 2.776281 0.000000 3.855245 5.297830 7.379226 0.000000 2.422865 4.255358 6.008997 1.556610 0.000000 1.499404 2.765723 4.835102 2.590286 1.529628 0.000000 4.485057 5.529689 7.877739 1.549003 2.582037 3.139300 0.000000 4.474114 5.542823 7.707203 1.549107 2.582033 3.149735 2.553428 0.000000 2.411905 2.474611 1.465534 6.265092 4.814999 3.804982 6.775349 6.805408 0.000000 3.109304 3.328017 2.545546 6.707475 5.270283 4.411307 6.981557 7.526760 1.547582 0.000000 1.383299 1.254622 2.420158 5.019090 3.712468 2.448193 5.457753 5.466286 1.536177 2.501375 0.000000 3.636692 4.530844 3.700661 6.899960 5.426581 4.943778 7.241233 7.896105 2.572629 1.415256 3.513751 0.000000 4.000596 3.534436 3.075680 7.360114 6.064887 5.047200 7.360912 8.186581 2.573154 1.418157 3.171615 2.444237 0.000000 4.803527 5.599481 4.880802 7.704919 6.331017 5.949175 7.847175 8.849723 3.876152 2.456218 4.710986 1.414060 2.825197 0.000000 5.079037 4.822944 4.424369 8.112573 6.879581 6.028648 7.949914 9.102948 3.873775 2.455100 4.456402 2.822867 1.411551 2.446232 0.000000 5.421563 5.723359 5.177054 8.276540 7.003923 6.432638 8.184450 9.413780 4.387716 2.840245 5.097535 2.449629 2.450796 1.413582 1.415797 0.000000 4.565787 6.258807 8.145585 1.110117 2.142998 3.498367 2.158217 2.158272 6.951061 7.321044 5.838470 7.319002 8.064148 8.057697 8.733448 8.735614 0.000000 2.608402 4.625009 6.001762 2.187757 1.107193 2.153417 3.528011 2.806128 4.847698 5.487237 3.930670 5.552694 6.474785 6.579245 7.368559 7.420039 2.454221 0.000000 2.628195 4.626454 6.161702 2.188821 1.107303 2.153690 2.816399 3.528092 4.824117 4.964010 3.931667 4.890917 5.749486 5.621970 6.376647 6.324703 2.447785 1.779623 0.000000 2.117549 2.710227 4.906350 2.895751 2.208920 1.104197 3.559190 2.869728 4.144663 5.033652 2.709352 5.725674 5.641485 6.829218 6.752291 7.285966 3.878266 2.540682 3.100478 0.000000 2.118562 2.702688 5.079098 2.913100 2.208644 1.104187 2.876285 3.604426 4.090078 4.424830 2.689257 5.051262 4.761516 5.876860 5.622083 6.132849 3.885091 3.099139 2.526575 1.792556 0.000000 4.530686 5.718761 7.907011 2.206409 2.791874 3.416394 1.106083 3.523541 6.700473 6.666519 5.521504 6.779966 7.000015 7.217781 7.417047 7.525629 2.535412 3.796657 2.574297 4.108245 3.024479 0.000000 5.560600 6.535466 8.945788 2.197495 3.536691 4.178648 1.105554 2.815360 7.868310 8.084486 6.527923 8.325618 8.434845 8.892196 8.986636 9.209617 2.474961 4.358980 3.788940 4.460974 3.929296 1.788078 0.000000 4.313158 4.890070 7.432380 2.210498 2.925090 2.909141 1.106300 2.811812 6.462724 6.712827 5.047927 7.176371 6.939704 7.813199 7.588225 8.006989 3.096407 3.927756 3.291906 3.181161 2.380612 1.788831 1.781228 0.000000 4.301271 4.905072 7.246486 2.210789 2.925042 2.920553 2.812286 1.106380 6.494737 7.291543 5.057136 7.852255 7.830374 8.843142 8.816625 9.288937 3.096638 3.277111 3.932525 2.361255 3.240999 3.830641 3.169749 2.617513 0.000000 5.551510 6.546579 8.791600 2.197692 3.536843 4.186580 2.815050 1.105610 7.894885 8.572683 6.535112 8.916815 9.183804 9.812420 10.048531 10.346966 2.475473 3.781796 4.358943 3.916768 4.504280 3.834517 2.625125 3.168620 1.781036 0.000000 4.513386 5.741763 7.614341 2.207088 2.792966 3.434073 3.523922 1.106152 6.753879 7.618421 5.537275 7.937533 8.429556 8.991819 9.422738 9.684784 2.535709 2.563483 3.792805 3.045710 4.154130 4.383593 3.834715 3.830719 1.788877 1.787845 0.000000 2.468523 3.262170 2.127345 6.196970 4.678369 3.949675 6.922993 6.732720 1.106334 2.157136 2.139011 2.607207 3.452607 4.017629 4.609511 4.837698 6.751070 4.477224 4.677624 4.296931 4.478400 6.858742 8.001797 6.766641 6.566591 7.833157 6.526805 0.000000 3.551192 4.872205 3.963190 6.691206 5.172133 4.906281 7.244546 7.655488 2.765920 2.175973 3.701866 1.097016 3.437679 2.180723 3.919875 3.443556 6.998540 5.096048 4.655292 5.661995 5.234670 6.832982 8.312054 7.305459 7.722842 8.682680 7.564333 2.339962 0.000000 4.188080 3.075011 2.857704 7.511990 6.306982 5.089549 7.456351 8.179407 2.764400 2.177571 3.103465 3.436361 1.096501 3.921694 2.179888 3.445384 8.327262 6.757385 6.156284 5.509234 4.727871 7.217218 8.506156 6.888022 7.683119 9.163728 8.456725 3.815607 4.340917 0.000000 4.461681 3.724059 1.021351 8.293134 6.879242 5.766822 8.773657 8.684236 2.112095 2.728656 3.341108 3.736928 3.136387 4.776554 4.323429 5.021640 9.018806 6.850178 6.935713 5.903051 5.978100 8.730017 9.855251 8.348417 8.251713 9.773376 8.576461 2.619180 4.053895 3.013746 0.000000 3.807853 2.318238 1.024464 7.388414 6.143758 4.806607 7.762760 7.615579 2.100891 3.073726 2.464251 4.391207 3.234762 5.483567 4.607415 5.575177 8.253491 6.254654 6.389368 4.751385 4.910450 7.861556 8.798896 7.187561 7.024028 8.665415 7.611694 2.947571 4.776861 2.671595 1.722877 0.000000 5.487953 6.555169 5.801587 8.106898 6.759118 6.599857 8.294978 9.329273 4.750006 3.446939 5.585182 2.178560 3.921118 1.095937 3.440728 2.179359 8.320464 6.937359 5.947493 7.529711 6.593159 7.593502 9.301460 8.390668 9.438474 10.259752 9.432619 4.695679 2.509508 5.017610 5.666226 6.476562 0.000000 5.911076 5.346478 5.113502 8.781272 7.649528 6.724192 8.461932 9.749350 4.748420 3.446773 5.200574 3.918906 2.176375 3.439710 1.096047 2.180224 9.450718 8.225162 7.170128 7.403455 6.182181 7.921693 9.455974 8.010353 9.391242 10.654420 10.150059 5.580762 5.015908 2.509612 4.982705 5.125187 4.347065 0.000000 6.429131 6.741284 6.240828 9.051445 7.849276 7.360366 8.853505 10.262083 5.483533 3.936091 6.157818 3.443508 3.443827 2.180846 2.182748 1.095849 9.457007 8.308188 7.090445 8.254067 6.993575 8.105509 9.833247 8.707408 10.169355 11.152409 10.580377 5.911938 4.349949 4.351123 6.030953 6.613360 2.512672 2.512925 0.000000 C13H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.1445999999999 AuxInfo=1/0/N:7,8,16,14,15,12,13,5,6,4,10,9,11,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,13.3,15.1/rA:35OO1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s3;s9;s1s2s9;s10;s10;s12;s13;s14s15;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s12;s13;s3;s3;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8328138 0.2345277 0.2065794 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 45543 LenC2= 8026 LenP2D= 25863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.04D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -710.685002267851 -710.805427382103 -0.120425114252 -710.881314458703 -0.075887076600 -710.255452475660 0.625861983043 -710.992532929501 -0.737080453841 -711.031809131860 -0.039276202360 -711.047899869553 -0.016090737693 -711.048320556811 -0.000420687257 -711.048363640773 -0.000043083962 -711.048377070751 -0.000013429978 -711.048438989360 -0.000061918610 -711.048439200406 -0.000000211046 -711.048439173228 0.000000027178 -711.048439317501 -0.000000144273 -711.048439339815 -0.000000022314 -711.048439340395 -0.000000000580 -711.048439340457 -0.000000000062 -711.048439340466 -0.000000000008 -711.048439340 18 7.074213277723e+02 -3.784271193164e+03 1.301872216809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153691. IVT= 138940 IEndB= 138940 NGot= 939524096 MDV= 745310606 LenX= 745310606 LenY= 745270961 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= 19701 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025033. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 8.28D-15 1.00D-09 XBig12= 2.07D+02 5.48D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 8.28D-15 1.00D-09 XBig12= 4.04D+01 1.44D+00. 105 vectors produced by pass 2 Test12= 8.28D-15 1.00D-09 XBig12= 9.63D-02 3.24D-02. 105 vectors produced by pass 3 Test12= 8.28D-15 1.00D-09 XBig12= 3.19D-05 5.42D-04. 58 vectors produced by pass 4 Test12= 8.28D-15 1.00D-09 XBig12= 3.65D-09 5.80D-06. 4 vectors produced by pass 5 Test12= 8.28D-15 1.00D-09 XBig12= 2.15D-13 5.28D-08. 3 vectors produced by pass 6 Test12= 8.28D-15 1.00D-09 XBig12= 2.10D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 485 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.909 -17.802 152.134 9.304 7.658 136.310 221.443 -41.766 272.044 25.497 35.090 276.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2018.600S Fri May 5 11:24:44 2017 -18.80785 -18.76341 -13.97112 -10.02858 -9.95251 -9.94853 -9.91689 -9.91023 -9.90833 -9.90807 -9.90764 -9.90673 -9.90580 -9.89868 -9.88510 -9.88507 -1.01060 -0.93298 -0.81271 -0.77238 -0.74094 -0.69505 -0.67647 -0.67535 -0.62776 -0.61631 -0.58030 -0.54784 -0.53719 -0.50559 -0.49710 -0.47480 -0.46165 -0.43893 -0.42098 -0.41641 -0.41006 -0.40264 -0.39676 -0.38800 -0.37988 -0.37451 -0.37251 -0.35851 -0.34931 -0.34201 -0.33273 -0.32421 -0.31355 -0.30949 -0.30213 -0.29997 -0.28992 -0.28677 -0.27875 -0.25878 -0.24104 -0.22789 -0.21925 -0.17614 -0.05597 -0.04035 -0.02733 0.04211 0.07254 0.08353 0.09519 0.09999 0.10067 0.10337 0.12282 0.12469 0.12937 0.13401 0.13510 0.13653 0.14402 0.14830 0.15158 0.16000 0.16354 0.17063 0.17673 0.18446 0.19076 0.19349 0.20112 0.20266 0.20927 0.21399 0.21783 0.23045 0.23477 0.24841 0.25967 0.26359 0.27295 0.28324 0.28624 0.29106 0.29498 0.29756 0.32233 0.32861 0.33519 0.33640 0.34325 0.34902 0.35126 0.35568 0.36769 0.36980 0.37794 0.38830 0.39212 0.39897 0.40849 0.41670 0.42999 0.43333 0.44077 0.44830 0.45890 0.46912 0.47524 0.48439 0.49070 0.50733 0.51270 0.51923 0.52859 0.55278 0.56388 0.58773 0.61448 0.62729 0.64182 0.65233 0.66124 0.68547 0.74178 0.75980 0.76480 0.77159 0.79370 0.85058 0.86419 0.88257 0.89763 0.91312 0.91945 0.93125 0.94586 0.95046 0.97621 0.98626 0.99882 1.01473 1.03689 1.04343 1.05150 1.05546 1.06454 1.08315 1.08798 1.11038 1.11673 1.12840 1.14850 1.16836 1.18944 1.20209 1.25201 1.27092 1.31020 1.31803 1.35982 1.39435 1.43767 1.50307 1.68747 1.76158 22.29022 22.44789 22.47763 22.54690 22.55398 22.55758 22.62431 22.63705 22.64636 22.66310 22.66535 22.68403 22.77694 31.49386 41.51647 41.54592 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O 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 H H H H H H H H -0.250373 -0.252712 -0.607324 -0.035736 -0.412557 -0.296023 -0.710286 -0.709258 -0.346971 0.474727 0.240873 -0.420468 -0.394052 -0.222719 -0.221382 -0.244237 0.207146 0.215136 0.217442 0.241530 0.241317 0.216785 0.214999 0.211613 0.210607 0.215310 0.216256 0.249148 0.234748 0.251915 0.275320 0.309031 0.226163 0.225458 0.228573 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 O O N C C C C C C C C C C C C C -0.250373 -0.252712 -0.022972 0.171411 0.020022 0.186824 -0.066889 -0.067086 -0.097823 0.474727 0.240873 -0.185720 -0.142137 0.003443 0.004076 -0.015664 0.00000 -2.05339093e-01 -8.65592822e-01 -1.77291428e-01 1.61909320e+02 -1.78017322e+01 1.52134408e+02 9.30412518e+00 7.65821777e+00 1.36310065e+02 -10.4877 -5.2532 -0.0007 -0.0002 0.0003 10.1889 15.1528 21.9523 25.8112 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3325 21.9132 25.6647 52.1411 78.1240 83.4211 101.9633 153.9565 173.2021 197.3198 217.1770 231.7181 248.9465 270.3639 287.7354 321.3307 345.6544 361.7076 378.3588 401.8324 430.1374 495.1987 528.1074 561.2003 606.2062 613.4629 662.6847 702.7444 713.1807 772.0259 778.4818 793.8604 822.5536 851.9986 865.5033 911.9659 914.2760 927.9294 953.3112 968.5183 975.8967 989.0192 989.6061 995.2898 1021.7621 1024.8790 1075.7635 1120.7056 1135.8864 1143.6833 1149.0577 1155.7908 1172.2618 1184.8830 1191.7779 1203.1208 1209.0457 1270.1259 1280.2998 1284.5201 1329.2888 1332.9391 1337.5262 1348.7023 1378.9832 1381.6423 1388.3939 1396.8400 1442.4294 1464.2255 1465.5435 1477.8771 1478.2840 1481.3659 1485.8829 1490.5733 1594.5269 1597.6230 1607.1313 1648.7249 2967.8563 2971.0800 2974.3368 2992.5391 3003.0186 3015.2890 3043.0223 3062.2577 3069.6945 3070.2969 3073.7943 3087.6046 3119.1557 3123.4026 3135.4757 3146.1750 3163.1081 3475.3834 3617.6538 4.1520 3.6629 2.7974 4.6705 5.0995 4.2041 2.0129 3.8144 3.6187 3.6163 1.1327 1.0608 4.0293 2.6803 1.4767 4.0330 2.7374 2.1051 2.7946 2.7955 4.2265 3.7152 1.5999 2.0329 4.9467 6.2993 5.4977 2.2453 2.6729 2.3872 1.1537 2.8443 5.0114 1.2491 4.4591 1.2195 3.0657 1.8015 1.2721 2.0275 1.3935 1.7769 5.4820 1.3445 1.9509 2.2154 1.6982 1.9921 2.0917 2.2694 1.7643 2.9406 1.0601 1.1268 1.9413 2.5051 1.2840 1.3605 1.1382 1.5023 1.3754 1.4719 1.3115 1.4554 1.2077 1.5101 6.0010 1.2227 2.1293 1.0853 1.0450 2.1978 1.0568 1.0814 1.0525 1.0548 4.9019 2.0854 5.5988 2.0623 1.0803 1.0353 1.0360 1.0636 1.0847 1.0567 1.1021 1.0999 1.1002 1.0985 1.0989 1.1082 1.0855 1.0870 1.0915 1.0962 1.1015 1.0455 1.0986 0.0004 0.0010 0.0011 0.0075 0.0183 0.0172 0.0123 0.0533 0.0640 0.0830 0.0315 0.0336 0.1471 0.1154 0.0720 0.2454 0.1927 0.1623 0.2357 0.2659 0.4607 0.5368 0.2629 0.3772 1.0710 1.3968 1.4225 0.6533 0.8010 0.8383 0.4120 1.0561 1.9977 0.5342 1.9680 0.5976 1.5098 0.9139 0.6812 1.1205 0.7819 1.0241 3.1631 0.7847 1.2000 1.3710 1.1579 1.4742 1.5901 1.7490 1.3725 2.3144 0.8583 0.9321 1.6246 2.1365 1.1059 1.2931 1.0992 1.4605 1.4320 1.5408 1.3824 1.5598 1.3531 1.6984 6.8155 1.4056 2.6102 1.3709 1.3224 2.8282 1.3607 1.3981 1.3691 1.3807 7.3431 3.1360 8.5202 3.3028 5.6066 5.3844 5.4000 5.6121 5.7633 5.6603 6.0126 6.0771 6.1080 6.1011 6.1170 6.2245 6.2222 6.2482 6.3222 6.3932 6.4932 7.4399 8.4715 0.1918 0.1295 0.0298 0.7192 0.3720 0.3269 0.4558 2.7812 4.3828 5.1339 0.0907 0.1824 1.9016 19.7784 23.9064 28.3993 2.1770 0.0849 1.0793 2.2298 4.9221 7.8874 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