Gaussian 09 GINC-KIMIK2022 CBGUSER 000290669 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14279999999985 0 1 AuxInfo=1/0/N:10,19,14,15,16,17,8,13,18,9,11,12,7,6,3,2,4,5,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:32OOO1O1ONCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s7;s6s8;s7;s1s3s9;s2s4s7;s6;s13;s13;s14;s15;s5s16s17;s5;s8;s10;s10;s10;s6;s14;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20749.inp" -scrdir="/scratch/" chk=000290669.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 13 13 14 14 15 15 16 16 17 17 19 19 19 7 11 12 29 11 12 18 19 9 13 24 8 10 12 9 20 11 21 22 23 14 15 16 25 17 26 18 27 18 28 30 31 32 1.4884 1.3892 1.3768 0.996 1.1963 1.2023 1.3761 1.4483 1.3727 1.4351 1.0211 1.5047 1.5087 1.542 1.3553 1.0741 1.5302 1.101 1.0988 1.1018 1.4046 1.4118 1.3969 1.09 1.3867 1.0917 1.4003 1.0859 1.4128 1.0895 1.0986 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 18 9 9 13 1 1 1 8 8 10 7 7 9 6 6 8 7 7 7 21 21 22 1 1 3 2 2 4 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 5 5 5 30 30 31 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 29 19 13 24 24 8 10 12 10 12 12 9 20 20 8 11 11 21 22 23 22 23 23 3 9 9 4 7 7 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 16 17 17 30 31 32 31 32 32 109.6247 112.4512 117.8873 123.8803 118.3432 117.6699 104.6355 106.4168 104.5034 117.0118 109.3543 113.6895 110.0861 120.8899 129.0019 133.1471 118.5846 108.266 111.2248 111.5147 111.3325 107.08 107.5411 107.94 121.4174 107.3136 131.2404 120.312 109.5282 130.1208 118.3761 120.9642 120.6256 120.009 120.5756 119.4153 119.7494 120.1577 120.0878 118.8442 119.6457 121.5096 119.1279 121.5517 119.319 125.7991 112.5618 121.639 101.6334 110.3885 110.3989 110.9115 110.9295 112.112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 29 29 19 19 18 18 18 13 13 24 24 9 9 24 24 1 1 10 10 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 10 10 7 7 20 20 6 6 8 8 6 6 15 15 6 6 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 28 1 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 11 11 12 12 18 18 19 19 19 9 9 9 9 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 10 12 3 9 4 7 16 17 30 31 32 8 11 8 11 14 15 14 15 9 20 9 20 9 20 21 22 23 21 22 23 21 22 23 2 4 2 4 2 4 6 11 6 11 1 3 1 3 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 5 17 5 17 5 16 5 16 -2.582 -127.0743 112.3378 179.8369 1.5752 0.6331 178.582 -0.0554 -179.9346 -179.977 62.2943 -62.2233 -2.8234 177.8054 173.3293 -6.0419 139.615 -42.4985 -36.5617 141.3248 2.7128 -175.7257 120.164 -58.2746 -108.7604 72.801 -44.5231 74.9342 -164.4422 -161.0014 -41.5441 79.0795 69.9569 -170.5857 -49.9621 150.526 -31.7897 -97.9136 79.7707 34.9135 -147.4023 178.7563 -1.8251 -2.9679 176.4507 179.6838 1.6568 0.1669 -177.8602 178.0353 -2.114 0.1413 179.992 -178.4989 0.6863 -0.6599 178.5253 0.4539 -179.7786 -179.3986 0.3689 0.5636 -179.8615 -178.6222 0.9528 179.5804 -0.5507 -0.1826 179.6864 179.9233 0.0384 0.3387 -179.5462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 51159 LenC2= 8400 LenP2D= 27277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.04D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00229 0.00317 0.00832 0.01052 0.01240 0.01377 0.01641 0.01821 0.01843 0.01952 0.02001 0.02007 0.02012 0.02031 0.02060 0.02069 0.02096 0.02115 0.02125 0.02150 0.04409 0.04924 0.04976 0.05865 0.05955 0.06945 0.09918 0.10595 0.10620 0.14000 0.15255 0.15726 0.15925 0.15998 0.16001 0.16003 0.16008 0.16017 0.16021 0.16065 0.16090 0.16167 0.16463 0.19522 0.22028 0.22952 0.23346 0.23903 0.24465 0.24662 0.24846 0.25199 0.25546 0.26415 0.27588 0.29048 0.30058 0.31086 0.31641 0.32531 0.33260 0.33578 0.33740 0.33850 0.33954 0.34399 0.34504 0.34833 0.34916 0.35463 0.35896 0.37140 0.39112 0.40280 0.41307 0.43532 0.44245 0.44680 0.45265 0.45863 0.46081 0.48114 0.48772 0.50259 0.51286 0.52029 0.55111 0.90814 1.04828 RFO step: Lambda=-8.66592041D-09. 1 2 3 0.00169477 0.00000122 0.00000000 0.00000077 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.82233 2.65262 2.65400 1.88091 2.35356 2.34806 2.65318 2.76735 2.60183 2.67243 1.94266 2.88393 2.90252 2.92468 2.59799 2.05229 2.84231 2.08471 2.08343 2.08178 2.68257 2.68859 2.66222 2.07327 2.65625 2.06044 2.67896 2.06677 2.67512 2.06757 2.07819 2.09319 2.09328 1.89634 1.90484 2.04849 2.28201 1.96566 2.03550 1.83007 1.88688 1.86433 2.01301 1.88451 1.97407 1.90342 2.09736 2.28238 2.39293 1.99393 1.89590 1.92652 1.90682 1.92099 1.90141 1.89822 1.90969 2.16979 1.89716 2.21584 2.14646 1.90845 2.22699 2.05614 2.15795 2.06907 2.11680 2.08641 2.07997 2.10003 2.11368 2.06932 2.08819 2.07829 2.11671 2.10702 2.10743 2.06873 2.18010 2.01784 2.08524 1.83521 1.94356 1.94350 1.91352 1.91378 1.91280 -0.05536 -2.21160 1.94196 -3.13365 0.03627 -0.01028 3.08076 -0.00139 -3.14132 -3.13962 1.07245 -1.06823 -0.04594 3.13189 3.08961 -0.01574 3.05210 -0.09863 -0.08325 3.04920 0.05581 -3.09276 2.12888 -1.01969 -1.92733 1.20728 -1.01483 1.07562 -3.11033 -3.05610 -0.96565 1.13159 1.04584 3.13629 -1.04966 2.90959 -0.28553 -1.41338 1.67468 0.83583 -2.35929 3.14120 -0.03526 0.00758 3.11430 3.11536 0.00305 -0.00021 -3.11252 3.13646 -0.00691 0.00354 -3.13984 -3.13764 -0.01499 -0.00525 3.11739 0.00213 -3.14122 -3.13769 0.00216 0.00133 3.13935 -3.12179 0.01623 3.13722 -0.00609 -0.00258 3.13729 -3.13876 0.00440 0.00633 -3.13369 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 0.00008 -0.00003 -0.00005 -0.00005 -0.00007 -0.00006 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00017 -0.00007 -0.00009 0.00002 0.00006 -0.00001 -0.00005 0.00004 -0.00005 -0.00001 -0.00008 0.00009 0.00012 -0.00010 -0.00002 0.00007 -0.00006 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00007 0.00008 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00010 0.00005 0.00000 0.00002 -0.00013 -0.00014 0.00003 0.00002 0.00003 0.00045 0.00031 0.00071 0.00056 0.00186 0.00208 0.00159 0.00181 0.00000 -0.00039 0.00006 -0.00034 -0.00002 -0.00041 -0.00078 -0.00077 -0.00081 -0.00082 -0.00080 -0.00085 -0.00078 -0.00077 -0.00081 -0.00012 -0.00010 -0.00008 -0.00005 -0.00015 -0.00013 -0.00011 0.00003 0.00034 0.00048 0.00006 0.00001 -0.00004 -0.00010 0.00013 0.00016 -0.00008 -0.00004 -0.00012 0.00029 0.00010 0.00051 -0.00002 0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00042 -0.00040 0.00008 0.00010 0.00006 0.00007 -0.00007 -0.00008 -0.00009 -0.00010 2.82227 2.65262 2.65400 1.88091 2.35358 2.34807 2.65320 2.76735 2.60182 2.67243 1.94267 2.88395 2.90256 2.92471 2.59801 2.05227 2.84230 2.08470 2.08343 2.08177 2.68256 2.68860 2.66222 2.07328 2.65624 2.06041 2.67897 2.06677 2.67511 2.06757 2.07819 2.09319 2.09329 1.89632 1.90482 2.04849 2.28218 1.96558 2.03541 1.83010 1.88694 1.86432 2.01296 1.88455 1.97402 1.90341 2.09728 2.28247 2.39305 1.99383 1.89588 1.92659 1.90676 1.92096 1.90141 1.89822 1.90970 2.16980 1.89719 2.21581 2.14649 1.90845 2.22698 2.05607 2.15802 2.06906 2.11681 2.08642 2.07996 2.10003 2.11372 2.06929 2.08818 2.07828 2.11672 2.10703 2.10744 2.06871 2.18011 2.01784 2.08524 1.83522 1.94355 1.94351 1.91353 1.91378 1.91278 -0.05539 -2.21161 1.94198 -3.13355 0.03632 -0.01027 3.08078 -0.00152 -3.14146 -3.13959 1.07247 -1.06819 -0.04548 3.13220 3.09032 -0.01518 3.05396 -0.09656 -0.08166 3.05101 0.05582 -3.09315 2.12894 -1.02003 -1.92734 1.20687 -1.01561 1.07486 -3.11114 -3.05692 -0.96645 1.13074 1.04505 3.13552 -1.05047 2.90947 -0.28562 -1.41346 1.67463 0.83568 -2.35942 3.14108 -0.03524 0.00791 3.11478 3.11542 0.00305 -0.00025 -3.11262 3.13659 -0.00675 0.00346 -3.13988 -3.13776 -0.01470 -0.00516 3.11790 0.00211 -3.14121 -3.13774 0.00213 0.00131 3.13935 -3.12221 0.01583 3.13731 -0.00600 -0.00252 3.13736 -3.13882 0.00433 0.00624 -3.13380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.009310 0.001695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.226840e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 13 13 14 14 15 15 16 16 17 17 19 19 19 7 11 12 29 11 12 18 19 9 13 24 8 10 12 9 20 11 21 22 23 14 15 16 25 17 26 18 27 18 28 30 31 32 1.4935 1.4037 1.4044 0.9953 1.2455 1.2425 1.404 1.4644 1.3768 1.4142 1.028 1.5261 1.5359 1.5477 1.3748 1.086 1.5041 1.1032 1.1025 1.1016 1.4196 1.4227 1.4088 1.0971 1.4056 1.0903 1.4176 1.0937 1.4156 1.0941 1.0997 1.1077 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 7 12 18 9 9 13 1 1 1 8 8 10 7 7 9 6 6 8 7 7 7 21 21 22 1 1 3 2 2 4 6 6 14 13 13 16 13 13 17 14 14 18 15 15 18 5 5 16 5 5 5 30 30 31 1 2 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 11 29 19 13 24 24 8 10 12 10 12 12 9 20 20 8 11 11 21 22 23 22 23 23 3 9 9 4 7 7 14 15 15 16 25 25 17 26 26 18 27 27 18 28 28 16 17 17 30 31 32 31 32 32 108.6521 109.1391 117.37 130.7496 112.6238 116.6258 104.8555 108.1104 106.8183 115.337 107.9746 113.1061 109.058 120.17 130.7706 137.1047 114.2436 108.6271 110.3817 109.2529 110.0646 108.9425 108.7601 109.4169 124.3197 108.6995 126.9583 122.9833 109.3462 127.5973 117.808 123.6412 118.5487 121.2838 119.5427 119.1735 120.3231 121.105 118.5633 119.6443 119.0773 121.2784 120.7232 120.7469 118.5296 124.9104 115.6139 119.4756 105.1498 111.3575 111.3546 109.6367 109.6514 109.5951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 29 29 19 19 18 18 18 13 13 24 24 9 9 24 24 1 1 10 10 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 10 10 7 7 20 20 6 6 8 8 6 6 15 15 6 6 14 14 13 13 25 25 13 13 26 26 14 14 27 27 15 15 28 1 1 1 1 1 2 2 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 11 11 12 12 18 18 19 19 19 9 9 9 9 13 13 13 13 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 10 12 3 9 4 7 16 17 30 31 32 8 11 8 11 14 15 14 15 9 20 9 20 9 20 21 22 23 21 22 23 21 22 23 2 4 2 4 2 4 6 11 6 11 1 3 1 3 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 5 17 5 17 5 16 5 -3.1721 -126.7154 111.2659 -179.5448 2.0783 -0.5889 176.5146 -0.0795 -179.9841 -179.887 61.4471 -61.2049 -2.6319 179.4443 177.0218 -0.902 174.8726 -5.6513 -4.7698 174.7063 3.1979 -177.2022 121.9759 -58.4242 -110.4276 69.1723 -58.1454 61.6286 -178.2086 -175.1016 -55.3276 64.8351 59.9219 179.696 -60.1413 166.7074 -16.3594 -80.9809 95.9524 47.8895 -135.1773 179.9774 -2.0203 0.4341 178.4364 178.497 0.1745 -0.0119 -178.3344 179.7061 -0.3961 0.2027 -179.8996 -179.7734 -0.859 -0.301 178.6134 0.1219 -179.9784 -179.7762 0.1235 0.0762 179.8715 -178.8655 0.9298 179.7497 -0.3491 -0.1477 179.7535 -179.8375 0.2524 0.3627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14279999999985 AuxInfo=1/0/N:10,19,14,15,16,17,8,13,18,9,11,12,7,6,3,2,4,5,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:32OOO1O1ONCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s7;s6s8;s7;s1s3s9;s2s4s7;s6;s13;s13;s14;s15;s5s16s17;s5;s8;s10;s10;s10;s6;s14;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.557614 0.000000 2.256883 5.625431 0.000000 2.811223 2.238755 4.335354 0.000000 8.711687 8.801536 8.568770 8.838661 0.000000 3.629245 5.593316 2.991456 4.828399 5.579250 0.000000 1.488380 2.385995 3.490498 2.492506 8.013625 3.705503 0.000000 2.368748 3.234364 3.508119 3.213030 6.533172 2.503170 1.504657 0.000000 2.353000 4.366878 2.487206 3.712883 6.450296 1.372735 2.345528 1.355294 0.000000 2.400181 2.730645 4.452961 3.665763 8.766097 4.788949 1.508740 2.569506 3.492442 0.000000 1.389180 4.544879 1.196300 3.508605 7.932683 2.497199 2.352435 2.340597 1.530210 3.429381 0.000000 2.396393 1.376848 4.329685 1.202252 8.498253 4.587753 1.542030 2.485907 3.329285 2.554144 3.302514 0.000000 4.830315 6.101406 4.426214 5.618665 4.144645 1.435064 4.552950 3.106649 2.477934 5.543471 3.855199 5.319514 0.000000 5.944565 7.408406 5.257410 6.997146 3.709892 2.438907 5.754271 4.325479 3.632672 6.582758 4.875388 6.656749 1.404604 0.000000 5.232872 5.637332 5.276995 5.331756 3.605946 2.477340 4.629383 3.176337 3.048813 5.667027 4.516294 5.062792 1.411763 2.446699 0.000000 7.169233 8.195872 6.626483 7.955342 2.471586 3.723956 6.797922 5.310564 4.835585 7.571418 6.179813 7.597503 2.426258 1.396867 2.822421 0.000000 6.576175 6.619381 6.631922 6.522537 2.319789 3.739113 5.858866 4.407329 4.399762 6.772518 5.888001 6.230569 2.420493 2.815425 1.386682 2.456121 0.000000 7.423061 7.837000 7.200127 7.737130 1.376062 4.209394 6.825669 5.326003 5.125620 7.637987 6.588727 7.399627 2.774952 2.408208 2.413747 1.400321 1.412812 0.000000 9.769831 10.107568 9.441294 10.137472 1.448313 6.475660 9.156513 7.661264 7.465554 9.837152 8.904593 9.768669 5.070276 4.270686 4.828242 2.876221 3.663074 2.419817 0.000000 3.389106 3.306200 4.541515 3.766392 5.881402 2.975094 2.253220 1.074069 2.196065 2.977932 3.396143 2.960286 3.078609 4.240792 2.799497 4.984840 3.814323 4.791432 7.056765 0.000000 2.534111 3.094719 4.630987 3.864131 9.832771 5.559809 2.165905 3.487636 4.229281 1.100970 3.782018 2.904999 6.461681 7.501025 6.649592 8.558919 7.806137 8.677950 10.898449 4.023588 0.000000 2.786476 3.748962 4.447849 4.582555 8.535757 4.619279 2.167844 2.743205 3.473815 1.098778 3.507131 3.506319 5.335434 6.189438 5.652407 7.183931 6.709873 7.396591 9.487651 3.101478 1.769195 0.000000 3.368158 2.364492 5.456090 3.945097 8.755946 5.419834 2.167862 3.008691 4.176471 1.101776 4.367538 2.753013 5.954820 7.007781 5.850207 7.845022 6.811987 7.742505 9.871966 3.052189 1.776860 1.779609 0.000000 3.957001 6.381368 2.686843 5.387342 6.117986 1.021097 4.366326 3.362036 2.063481 5.432536 2.630148 5.265995 2.112578 2.681339 3.307412 4.041008 4.474405 4.751130 6.872016 3.954267 6.083152 5.209758 6.180147 0.000000 6.040321 7.960188 5.054096 7.460545 4.612778 2.661190 6.070077 4.759266 3.878148 6.821917 4.875848 7.116515 2.172192 1.089950 3.436473 2.152848 3.905363 3.396360 4.937797 4.850878 7.657447 6.316381 7.371414 2.543981 0.000000 4.726629 4.737888 5.078372 4.380368 4.471606 2.713768 4.019234 2.717852 2.844626 5.170371 4.209842 4.185155 2.175652 3.434049 1.091704 3.913910 2.152340 3.408738 5.784175 2.366601 6.111063 5.359731 5.298363 3.609555 4.336990 0.000000 8.053190 9.221867 7.367749 8.995806 2.779313 4.589305 7.744790 6.277761 5.746892 8.442336 7.017449 8.620032 3.408383 2.151995 3.908328 1.085922 3.445232 2.174771 2.599216 5.970464 9.416350 7.963705 8.735909 4.755074 2.469331 4.999765 0.000000 7.140230 6.651629 7.410698 6.692267 2.494994 4.638560 6.280011 4.923175 5.123873 7.177367 6.594504 6.433701 3.420755 3.904487 2.165866 3.431575 1.089496 2.165756 3.942709 4.208475 8.214862 7.227576 7.072391 5.423088 4.994411 2.504181 4.332059 0.000000 4.320249 0.996040 6.307559 2.366954 9.265809 6.298582 3.286269 4.063906 5.130152 3.699920 5.282309 1.983751 6.757312 8.102461 6.160042 8.833458 7.075594 8.367984 10.622601 4.089490 3.943510 4.736303 3.290930 7.076659 8.710899 5.176342 9.884658 6.984138 0.000000 10.638266 10.698332 10.415588 10.817983 1.986494 7.431617 9.937283 8.458139 8.362653 10.600930 9.831268 10.456134 6.005937 5.313834 5.586803 3.930649 4.302358 3.256782 1.098575 7.775774 11.679273 10.294437 10.548854 7.876759 6.023522 6.454517 3.696725 4.323361 11.153034 0.000000 9.950029 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85917 0.95636 0.91044 1.16473 1.01036 1.23662 0.33699 0.20130 0.41493 1.13230 0.85944 0.94910 0.87797 1.23901 1.01569 1.21295 0.49218 0.22753 0.42442 1.13245 0.85919 0.97579 0.83465 1.29219 1.08099 1.03772 0.42711 0.20935 0.33731 1.13247 0.85919 0.97840 0.82108 1.04045 1.28797 1.07972 0.35022 0.42821 0.18690 1.13228 0.85938 0.94385 0.89178 0.98249 1.18614 1.28208 0.14636 0.38482 0.44801 1.15901 0.83126 0.81223 0.74347 0.95416 1.00918 1.18257 0.10069 0.21087 0.45497 1.17445 0.81379 0.75236 0.52299 0.90148 0.73093 0.90051 -0.00414 -0.05168 0.07350 1.17421 0.81412 0.73799 0.51525 0.87486 0.92729 0.86129 0.06793 0.15784 0.22248 1.17434 0.81415 0.76211 0.32122 0.84664 0.91932 0.83040 0.02662 0.00564 0.17260 1.17418 0.81430 0.72546 0.69989 0.92993 0.95202 0.85786 0.21957 0.21610 0.13049 1.17453 0.81387 0.80436 0.21411 0.85901 0.86381 0.76628 0.17976 0.07369 0.14080 1.17460 0.81388 0.80947 0.20669 0.74467 0.82681 0.89079 0.16804 0.09960 0.10960 1.17433 0.81412 0.75892 0.32523 0.83376 0.90903 0.84743 -0.09193 -0.16314 0.12240 1.17433 0.81404 0.74821 0.55648 0.91213 0.92774 0.79567 0.08208 0.20833 0.22155 1.17433 0.81406 0.75198 0.53129 0.94126 0.90655 0.79200 0.12458 0.08981 0.22693 1.17428 0.81413 0.74673 0.50811 0.93383 0.89982 0.82497 0.10507 0.07295 0.26215 1.17433 0.81406 0.75004 0.54775 0.90665 0.93181 0.80054 0.03749 0.18509 0.22214 1.17442 0.81402 0.77813 0.29130 0.80931 0.90590 0.83770 -0.06089 -0.03906 0.15833 1.17432 0.81428 0.75148 0.68162 0.77022 0.93982 0.94269 0.10778 0.19064 0.16792 0.51574 0.18202 0.50760 0.24339 0.50959 0.25610 0.50516 0.24573 0.48911 0.18955 0.51681 0.23560 0.51574 0.21486 0.51824 0.23215 0.51286 0.22593 0.46938 0.14802 0.51362 0.23968 0.51686 0.25908 0.51691 0.25938 5.3655 2.4667 2.8795 6.5700 -97.5183 -106.2579 -114.0753 -22.2285 -3.3045 -4.3323 8.4322 -0.3074 -8.1248 -22.2285 -3.3045 -4.3323 170.7888 51.7770 -3.0183 -0.9893 41.9022 54.7684 3.0719 -0.0809 -11.4959 8.9134 -6083.1206 -1227.9898 -510.5889 -248.2941 73.2961 -204.8507 -89.6133 -57.6783 0.4400 -1380.5638 -1326.1084 -305.0155 -49.7462 20.0447 27.9571 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 0 250.14279999999985 AuxInfo=1/0/N:10,19,14,15,16,17,8,13,18,9,11,12,7,6,3,2,4,5,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:32OOO1O1ONCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s7;s6s8;s7;s1s3s9;s2s4s7;s6;s13;s13;s14;s15;s5s16s17;s5;s8;s10;s10;s10;s6;s14;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669537 0.000000 2.343694 5.715979 0.000000 2.794306 2.327307 4.420413 0.000000 9.007487 9.212144 8.448013 9.564621 0.000000 3.609552 5.471847 2.830231 4.977509 5.661596 0.000000 1.493511 2.409949 3.556169 2.507139 8.507499 3.737273 0.000000 2.393391 3.070790 3.539295 3.329109 6.981888 2.561085 1.526111 0.000000 2.363565 4.248834 2.462918 3.826919 6.659896 1.376830 2.364159 1.374799 0.000000 2.452726 2.843056 4.575273 3.660263 9.294728 4.835633 1.535950 2.587349 3.529204 0.000000 1.403705 4.545590 1.245453 3.551382 8.034196 2.420454 2.354133 2.339508 1.504085 3.475260 0.000000 2.442020 1.404434 4.429831 1.242542 9.075186 4.627025 1.547674 2.486377 3.347603 2.572974 3.332591 0.000000 4.892716 6.114096 4.226301 5.937925 4.247764 1.414190 4.731612 3.310222 2.537233 5.736150 3.805150 5.516096 0.000000 6.033342 7.516326 4.904344 7.183920 3.762793 2.426545 6.058577 4.690706 3.758314 7.049034 4.796952 6.860409 1.419553 0.000000 5.386043 5.717640 5.271199 6.015631 3.692410 2.500683 4.819132 3.295722 3.106264 5.704161 4.579073 5.444568 1.422741 2.443304 0.000000 7.321282 8.414033 6.309052 8.284604 2.501824 3.731885 7.185975 5.730632 4.986979 8.115548 6.143144 7.919182 2.465109 1.408787 2.831414 0.000000 6.789801 6.846115 6.591723 7.287191 2.386130 3.770611 6.167896 4.647478 4.506124 6.970211 5.966727 6.721334 2.453431 2.811028 1.405627 2.447165 0.000000 7.651185 8.124223 7.044414 8.334208 1.404005 4.259986 7.235909 5.715831 5.293065 8.083774 6.642756 7.862680 2.847180 2.443368 2.452123 1.417646 1.415611 0.000000 10.030734 10.537154 9.188874 10.720595 1.464419 6.523587 9.678770 8.161085 7.667887 10.498782 8.942236 10.298119 5.150615 4.299707 4.901406 2.891854 3.724616 2.450761 0.000000 3.420412 3.019818 4.582639 3.884106 6.505177 3.094803 2.274722 1.086022 2.240436 2.981986 3.409968 2.926749 3.402701 4.815088 2.925668 5.635077 4.126442 5.355306 7.789644 0.000000 2.687079 3.152460 4.922606 3.718510 10.363977 5.682105 2.180915 3.526438 4.342437 1.103179 3.955608 2.829946 6.694635 7.983245 6.741844 9.107610 8.033280 9.132580 11.554045 4.007867 0.000000 2.698428 3.871200 4.425535 4.548772 9.090424 4.654794 2.165966 2.805005 3.493133 1.102504 3.444363 3.515301 5.541443 6.757922 5.621547 7.827390 6.861182 7.874593 10.226903 3.232457 1.795038 0.000000 3.417266 2.530921 5.512184 4.035390 9.205897 5.332768 2.175717 2.889433 4.085568 1.101629 4.342390 2.826160 6.019497 7.382884 5.722314 8.314023 6.872399 8.092886 10.490337 2.875726 1.792284 1.799064 0.000000 3.797537 6.191800 2.344433 5.379724 6.174410 1.028011 4.288172 3.357828 2.010326 5.391120 2.427016 5.188965 2.088018 2.560936 3.392241 3.966806 4.540341 4.779532 6.851480 4.039712 6.124074 5.145194 6.030539 0.000000 6.080617 8.038733 4.563131 7.442885 4.660682 2.636970 6.367268 5.147820 4.005577 7.381356 4.737091 7.222825 2.180522 1.097130 3.439574 2.166846 3.908147 3.433824 4.953061 5.470266 8.233841 7.034041 7.855640 2.321109 0.000000 4.909922 4.731213 5.268320 5.302132 4.537774 2.780219 4.095434 2.612164 2.871403 4.924396 4.365443 4.618851 2.194497 3.442844 1.090336 3.921284 2.151787 3.428067 5.845235 1.997980 5.967291 4.976737 4.819371 3.789095 4.357218 0.000000 8.195718 9.471278 6.962893 9.234201 2.797392 4.589136 8.169965 6.746451 5.907787 9.103498 6.949535 8.923298 3.445765 2.162967 3.924903 1.093687 3.448140 2.194507 2.594622 6.704507 10.076247 8.767186 9.346699 4.636555 2.475110 5.014860 0.000000 7.375972 6.904709 7.447121 7.630510 2.563323 4.672646 6.564241 5.089669 5.209769 7.261095 6.706271 6.998691 3.449940 3.904985 2.178387 3.430278 1.094111 2.163451 4.024087 4.368116 8.334219 7.223588 6.997709 5.518507 5.002065 2.486417 4.344700 0.000000 4.397340 0.995334 6.362377 2.409380 9.685219 6.148550 3.284962 3.896959 4.988042 3.793356 5.251246 1.969708 6.744770 8.122542 6.303612 8.977534 7.364248 8.645486 11.017367 3.811928 3.963702 4.844862 3.471208 6.848839 8.656425 5.321872 10.028634 7.363455 0.000000 10.976200 11.248186 10.233430 11.558777 2.048340 7.525260 10.536669 9.011422 8.615886 11.312904 9.934988 11.109122 6.130519 5.366312 5.724116 3.964506 4.434326 3.327984 1.099728 8.550705 12.384403 11.060003 11.225734 7.904809 6.049596 6.586047 3.688257 4.493699 11.695829 0.000000 10.072533 10.699434 9.069536 10.662409 2.133760 6.516134 9.825326 8.333105 7.725585 10.775713 8.920538 10.364822 5.205319 4.227015 5.133507 2.879225 4.093420 2.775939 1.107666 8.056142 11.796740 10.554566 10.838216 6.737900 4.748228 6.116500 2.388445 4.519515 11.128188 1.804174 0.000000 10.035220 10.839758 9.079601 11.005685 2.133763 6.511132 9.769101 8.270965 7.698497 10.508067 8.907467 10.536871 5.199630 4.221964 5.130621 2.876888 4.092426 2.774200 1.107717 7.968028 11.558142 10.124712 10.557330 6.754174 4.742016 6.119847 2.388415 4.521980 11.399701 1.804379 1.810234 0.000000 0.8206374 0.1545981 0.1392907 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= 211 211 211 211 211 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 9870 NPrTT= 51159 LenC2= 8293 LenP2D= 26867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.46D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -932.493019455036 -932.416021919873 0.076997535163 -932.737508568981 -0.321486649108 -932.701905555940 0.035603013041 -932.842142266212 -0.140236710272 -932.878471124392 -0.036328858180 -932.879766278089 -0.001295153696 -932.880059601412 -0.000293323324 -932.880091740737 -0.000032139325 -932.879952441526 0.000139299211 -932.879950344406 0.000002097120 -932.879953062552 -0.000002718146 -932.879953051884 0.000000010668 -932.879953075479 -0.000000023595 -932.879953077752 -0.000000002273 -932.879953077905 -0.000000000153 -932.879953077934 -0.000000000029 -932.879953077940 -0.000000000005 -932.879953078 18 9.295370424443e+02 -4.934284549505e+03 1.695568913633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11095172e+00 9.70470366e-01 1.13289206e+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 8 8 8 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 -0.008805930 0.006757486 0.004113109 -0.001591689 0.024084509 0.019094515 0.001370843 -0.071953499 -0.026867690 -0.007360837 -0.022495088 -0.066189898 0.007205544 0.008811090 -0.000939004 0.006892119 0.004398969 0.001747653 -0.008147308 -0.007721605 -0.007895242 -0.002195561 0.009022305 0.005242271 -0.009538771 -0.019438514 -0.010573417 -0.004578270 0.008331296 0.017637411 0.017889946 0.061244355 0.020539475 0.005781736 0.013090480 0.047227253 -0.013189389 -0.013278449 -0.001610593 -0.003301940 -0.003252729 -0.000800862 -0.009642418 0.001744657 -0.001198054 0.006921404 -0.002194102 0.001227862 0.000298731 -0.000316580 0.000643428 -0.004346606 0.011235647 -0.004579978 0.002727486 0.013656476 -0.003734844 0.006484531 0.007632632 0.002377429 -0.001827604 0.000420047 -0.003077554 0.003271819 -0.003410105 -0.000594379 0.001103669 -0.000015327 -0.000729563 -0.003601064 -0.001360113 0.000669464 -0.002203399 -0.003318992 0.001101229 -0.001004283 -0.000124921 -0.001284347 0.004397613 -0.002369146 0.001892578 0.001762542 0.002035641 -0.000582772 0.001645261 -0.004656866 -0.001428924 0.006590793 -0.004242531 0.002949217 0.004694464 -0.007726312 -0.002079270 0.002296567 -0.004590709 0.007703499 0.071953499 0.015043788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -932.897697286154 -932.897713538899 -0.000016252744 -932.897713543406 -0.000000004507 -932.897713583252 -0.000000039846 -932.897713608342 -0.000000025090 -932.897713612840 -0.000000004498 -932.897713612954 -0.000000000114 -932.897713612994 -0.000000000040 -932.897713612970 0.000000000024 -932.897713613 9 9.286467148163e+02 -4.892153967359e+03 1.674869684577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827137 -18.819502 -18.799332 -18.783241 -18.774294 -14.053725 -10.053481 -10.040794 -10.008347 -9.978463 -9.971328 -9.963761 -9.957676 -9.929536 -9.922319 -9.920522 -9.920288 -9.915385 -9.908566 -1.036177 -1.021299 -0.974802 -0.960136 -0.952459 -0.895437 -0.788412 -0.758751 -0.726307 -0.694857 -0.688578 -0.646128 -0.627102 -0.595484 -0.581269 -0.573000 -0.542572 -0.531059 -0.498262 -0.491302 -0.479731 -0.460137 -0.434011 -0.428094 -0.426595 -0.419594 -0.417688 -0.413042 -0.400322 -0.392358 -0.386523 -0.379855 -0.374966 -0.368821 -0.363905 -0.363283 -0.356668 -0.344998 -0.333274 -0.328674 -0.319294 -0.292117 -0.288664 -0.284723 -0.268591 -0.251060 -0.245698 -0.241165 -0.229193 -0.179180 -0.091163 -0.061973 -0.051502 -0.028017 0.017468 0.034448 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13247 0.85915 0.95827 0.91639 1.14031 0.99738 1.25964 0.31211 0.19955 0.43668 1.13237 0.85938 0.95283 0.89283 1.25160 1.01817 1.17491 0.49934 0.24694 0.39998 1.13254 0.85913 0.97788 0.86198 1.28718 1.05599 1.02928 0.44778 0.21270 0.36691 1.13256 0.85911 0.98270 0.84497 1.02717 1.26765 1.07416 0.35240 0.41415 0.22925 1.13233 0.85936 0.94536 0.90186 0.95262 1.16338 1.31290 0.14585 0.37099 0.47955 1.15903 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-7.6164 -3.3461 11.8405 -3.4841 -8.3564 -26.0013 -7.6164 -3.3461 174.3433 56.2571 -29.0480 2.4555 26.6452 11.0102 -10.3941 8.1950 -26.3156 16.7885 -6533.4516 -1265.1590 -466.7638 -361.0781 -158.1082 -155.1785 -56.7582 -110.5635 -5.5087 -1511.8612 -1449.4044 -264.8845 -71.4670 41.2744 -6.6122 0 -932.8977136 4.825E-9 8.274E-6 8.8031523,-2.590368,-6.2127842,-19.3313643,-5.6625937,-2.4877227 C01 [X(C13H13N1O5)] 1.6798235 1.1871778 0.6543553 @ -0.000027951 0.000006598 -0.000002599 -0.000000165 0.000009303 0.000010953 0.000003164 -0.000006381 -0.000004237 0.000002749 -0.000003498 0.000004709 -0.000000779 0.000005607 -0.000001378 -0.000012400 -0.000001588 0.000003619 0.000030678 -0.000017006 -0.000011994 -0.000008623 0.000002022 0.000017856 -0.000004740 -0.000013031 -0.000010020 -0.000010448 0.000007722 0.000018067 0.000033130 0.000008568 -0.000001739 -0.000015628 -0.000003304 -0.000012260 0.000017708 -0.000004811 0.000001279 -0.000008149 0.000002895 -0.000001003 0.000000535 0.000008289 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AuxInfo=1/0/N:10,19,14,15,16,17,8,13,18,9,11,12,7,6,3,2,4,5,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:32OOO1O1ONCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s7;s6s8;s7;s1s3s9;s2s4s7;s6;s13;s13;s14;s15;s5s16s17;s5;s8;s10;s10;s10;s6;s14;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000290669 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:10,19,14,15,16,17,8,13,18,9,11,12,7,6,3,2,4,5,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:32OOO1O1ONCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s7;s6s8;s7;s1s3s9;s2s4s7;s6;s13;s13;s14;s15;s5s16s17;s5;s8;s10;s10;s10;s6;s14;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21565.inp" -scrdir="/scratch/" chk=000290669-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 000290669 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 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 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000040 0.000012 0.064036 0.015910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.865394e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1355.7398393072 216 508 216 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:10,19,14,15,16,17,8,13,18,9,11,12,7,6,3,2,4,5,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:32OOO1O1ONCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s7;s6s8;s7;s1s3s9;s2s4s7;s6;s13;s13;s14;s15;s5s16s17;s5;s8;s10;s10;s10;s6;s14;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.669537 0.000000 2.343694 5.715979 0.000000 2.794306 2.327307 4.420412 0.000000 9.007487 9.212144 8.448014 9.564621 0.000000 3.609552 5.471846 2.830231 4.977509 5.661596 0.000000 1.493511 2.409949 3.556168 2.507138 8.507499 3.737273 0.000000 2.393390 3.070790 3.539295 3.329108 6.981889 2.561084 1.526111 0.000000 2.363565 4.248835 2.462918 3.826919 6.659897 1.376830 2.364159 1.374799 0.000000 2.452726 2.843056 4.575272 3.660263 9.294728 4.835633 1.535950 2.587349 3.529204 0.000000 1.403705 4.545590 1.245453 3.551382 8.034197 2.420454 2.354133 2.339507 1.504085 3.475260 0.000000 2.442020 1.404433 4.429831 1.242542 9.075186 4.627025 1.547675 2.486377 3.347603 2.572974 3.332591 0.000000 4.892716 6.114096 4.226302 5.937924 4.247765 1.414190 4.731612 3.310222 2.537233 5.736150 3.805149 5.516096 0.000000 6.033342 7.516326 4.904345 7.183920 3.762794 2.426545 6.058577 4.690707 3.758315 7.049035 4.796952 6.860410 1.419553 0.000000 5.386043 5.717640 5.271199 6.015630 3.692410 2.500683 4.819132 3.295722 3.106264 5.704162 4.579072 5.444568 1.422741 2.443304 0.000000 7.321282 8.414033 6.309052 8.284604 2.501824 3.731886 7.185975 5.730632 4.986979 8.115549 6.143144 7.919183 2.465109 1.408787 2.831414 0.000000 6.789801 6.846115 6.591724 7.287191 2.386130 3.770611 6.167897 4.647479 4.506125 6.970212 5.966727 6.721335 2.453431 2.811029 1.405627 2.447165 0.000000 7.651185 8.124224 7.044415 8.334208 1.404005 4.259986 7.235909 5.715831 5.293066 8.083774 6.642756 7.862680 2.847180 2.443368 2.452123 1.417646 1.415611 0.000000 10.030734 10.537154 9.188874 10.720595 1.464420 6.523588 9.678771 8.161086 7.667887 10.498782 8.942236 10.298119 5.150615 4.299707 4.901406 2.891854 3.724617 2.450761 0.000000 3.420411 3.019818 4.582639 3.884106 6.505177 3.094802 2.274722 1.086022 2.240436 2.981986 3.409967 2.926749 3.402700 4.815088 2.925667 5.635076 4.126442 5.355306 7.789644 0.000000 2.687079 3.152461 4.922607 3.718511 10.363977 5.682105 2.180915 3.526438 4.342438 1.103178 3.955608 2.829947 6.694635 7.983246 6.741844 9.107611 8.033281 9.132580 11.554045 4.007868 0.000000 2.698428 3.871200 4.425535 4.548773 9.090425 4.654794 2.165967 2.805006 3.493133 1.102504 3.444364 3.515302 5.541443 6.757923 5.621548 7.827390 6.861183 7.874593 10.226903 3.232458 1.795037 0.000000 3.417266 2.530921 5.512184 4.035390 9.205897 5.332768 2.175717 2.889432 4.085567 1.101629 4.342389 2.826160 6.019497 7.382884 5.722314 8.314023 6.872400 8.092887 10.490338 2.875727 1.792284 1.799064 0.000000 3.797537 6.191800 2.344433 5.379724 6.174411 1.028011 4.288172 3.357827 2.010326 5.391120 2.427016 5.188966 2.088018 2.560937 3.392241 3.966806 4.540342 4.779533 6.851481 4.039711 6.124073 5.145194 6.030539 0.000000 6.080617 8.038733 4.563132 7.442885 4.660682 2.636970 6.367268 5.147820 4.005577 7.381357 4.737091 7.222825 2.180522 1.097129 3.439574 2.166845 3.908147 3.433824 4.953060 5.470266 8.233841 7.034042 7.855640 2.321110 0.000000 4.909921 4.731212 5.268320 5.302131 4.537775 2.780219 4.095433 2.612164 2.871403 4.924395 4.365442 4.618850 2.194497 3.442845 1.090337 3.921285 2.151788 3.428068 5.845235 1.997979 5.967291 4.976737 4.819370 3.789095 4.357218 0.000000 8.195718 9.471278 6.962894 9.234201 2.797392 4.589137 8.169965 6.746452 5.907788 9.103498 6.949535 8.923298 3.445766 2.162967 3.924903 1.093687 3.448141 2.194507 2.594622 6.704507 10.076248 8.767186 9.346699 4.636556 2.475110 5.014860 0.000000 7.375971 6.904709 7.447121 7.630510 2.563322 4.672646 6.564241 5.089669 5.209770 7.261095 6.706271 6.998691 3.449940 3.904985 2.178387 3.430278 1.094110 2.163451 4.024086 4.368117 8.334220 7.223589 6.997709 5.518507 5.002064 2.486417 4.344700 0.000000 4.397340 0.995333 6.362377 2.409381 9.685219 6.148550 3.284962 3.896959 4.988042 3.793355 5.251245 1.969707 6.744770 8.122542 6.303613 8.977535 7.364248 8.645487 11.017367 3.811928 3.963702 4.844862 3.471208 6.848839 8.656426 5.321872 10.028635 7.363456 0.000000 10.976200 11.248186 10.233430 11.558777 2.048340 7.525260 10.536669 9.011422 8.615886 11.312905 9.934987 11.109122 6.130519 5.366312 5.724116 3.964505 4.434326 3.327984 1.099728 8.550705 12.384403 11.060003 11.225734 7.904810 6.049595 6.586047 3.688257 4.493699 11.695830 0.000000 10.072532 10.699434 9.069536 10.662408 2.133760 6.516134 9.825326 8.333105 7.725585 10.775713 8.920537 10.364822 5.205319 4.227014 5.133506 2.879224 4.093419 2.775939 1.107666 8.056141 11.796740 10.554566 10.838216 6.737900 4.748227 6.116501 2.388445 4.519514 11.128188 1.804174 0.000000 10.035220 10.839758 9.079601 11.005685 2.133763 6.511132 9.769101 8.270965 7.698498 10.508068 8.907467 10.536871 5.199630 4.221964 5.130621 2.876888 4.092426 2.774200 1.107717 7.968028 11.558142 10.124712 10.557330 6.754175 4.742015 6.119847 2.388415 4.521980 11.399702 1.804379 1.810234 0.000000 C13H13NO5 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 0 250.14279999999985 AuxInfo=1/0/N:10,19,14,15,16,17,8,13,18,9,11,12,7,6,3,2,4,5,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,17.1/rA:32OOO1O1ONCC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s1;s7;s6s8;s7;s1s3s9;s2s4s7;s6;s13;s13;s14;s15;s5s16s17;s5;s8;s10;s10;s10;s6;s14;s15;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8206373 0.1545981 0.1392907 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= 9870 NPrTT= 51159 LenC2= 8293 LenP2D= 26867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.46D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -932.515537958172 -932.621911528113 -0.106373569941 -932.676029427694 -0.054117899581 -932.086831289282 0.589198138411 -932.859267021699 -0.772435732416 -932.891169295789 -0.031902274090 -932.897061680811 -0.005892385022 -932.897686384888 -0.000624704077 -932.897693820586 -0.000007435698 -932.897701640749 -0.000007820163 -932.897719800076 -0.000018159328 -932.897719990921 -0.000000190845 -932.897720011530 -0.000000020609 -932.897720117124 -0.000000105594 -932.897720146946 -0.000000029822 -932.897720147665 -0.000000000719 -932.897720147768 -0.000000000103 -932.897720147807 -0.000000000039 -932.897720147819 -0.000000000011 -932.897720148 19 9.286467089631e+02 -4.892154005892e+03 1.674869737474e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753448. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 7.59D+02 2.10D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.82D+02 2.83D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 7.90D-01 8.96D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 5.24D-04 2.21D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 7.57D-08 2.30D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 9.69D-12 3.34D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 1.50D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 477 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.445 -11.854 169.977 5.457 -10.613 97.613 481.462 -39.486 391.584 12.147 -50.047 164.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2010.400S 2018-04-12T02:49:57.000+02:00 -18.82714 -18.81950 -18.79933 -18.78324 -18.77429 -14.05372 -10.05348 -10.04079 -10.00835 -9.97846 -9.97133 -9.96376 -9.95767 -9.92954 -9.92232 -9.92052 -9.92029 -9.91538 -9.90857 -1.03618 -1.02130 -0.97480 -0.96014 -0.95246 -0.89544 -0.78841 -0.75875 -0.72631 -0.69486 -0.68858 -0.64613 -0.62710 -0.59548 -0.58127 -0.57300 -0.54257 -0.53106 -0.49826 -0.49130 -0.47973 -0.46014 -0.43401 -0.42809 -0.42660 -0.41959 -0.41769 -0.41304 -0.40032 -0.39236 -0.38652 -0.37985 -0.37497 -0.36882 -0.36390 -0.36328 -0.35667 -0.34500 -0.33327 -0.32867 -0.31929 -0.29212 -0.28866 -0.28472 -0.26859 -0.25106 -0.24570 -0.24116 -0.22919 -0.17918 -0.09116 -0.06197 -0.05150 -0.02802 0.01747 0.03445 0.03542 0.04128 0.05731 0.07226 0.08449 0.09709 0.10178 0.10282 0.10774 0.12085 0.13069 0.13747 0.14422 0.15182 0.15348 0.15651 0.16167 0.17801 0.18043 0.18437 0.19402 0.20480 0.21458 0.21850 0.22421 0.22523 0.22832 0.24121 0.25459 0.26283 0.26618 0.27420 0.28370 0.28536 0.29176 0.29338 0.30543 0.31165 0.32252 0.32296 0.33083 0.34172 0.35419 0.35739 0.36919 0.37291 0.37745 0.38358 0.38671 0.39482 0.40007 0.41311 0.41890 0.43070 0.43484 0.44044 0.44579 0.45733 0.46919 0.47979 0.48325 0.48788 0.51186 0.51574 0.52372 0.57142 0.57531 0.59194 0.60439 0.60890 0.61552 0.62399 0.64647 0.66812 0.67590 0.69983 0.70976 0.73688 0.75655 0.76028 0.77152 0.77602 0.78352 0.78969 0.82613 0.83394 0.84915 0.85170 0.88555 0.90206 0.90724 0.91925 0.92525 0.94118 0.95740 0.97170 0.98310 1.00190 1.02865 1.03099 1.03758 1.05471 1.07537 1.09000 1.10157 1.10309 1.13641 1.15263 1.15943 1.20660 1.21749 1.23859 1.28243 1.32015 1.41172 1.44620 1.50958 1.57906 1.67756 1.70169 1.76783 1.78346 22.26470 22.32285 22.42939 22.50413 22.50581 22.53128 22.55863 22.56186 22.61163 22.61965 22.68797 22.70873 22.76821 31.50239 41.43637 41.51283 41.52770 41.54766 41.55199 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 O O O 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 -0.211931 -0.428341 -0.231377 -0.184118 -0.264231 -0.434728 0.159571 -0.339617 0.171682 -0.684104 0.103288 0.170849 0.503650 -0.467081 -0.302760 -0.323435 -0.367809 0.324280 -0.537659 0.268735 0.242895 0.237818 0.241718 0.332496 0.230004 0.218539 0.244447 0.251182 0.386735 0.246972 0.221347 0.220982 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 O O O O O N C C C C C C C C C C C C C -0.211931 -0.041606 -0.231377 -0.184118 -0.264231 -0.102231 0.159571 -0.070882 0.171682 0.038327 0.103288 0.170849 0.503650 -0.237077 -0.084220 -0.078987 -0.116628 0.324280 0.151642 0.00000 -1.67472873e+00 -1.20951893e+00 6.25972232e-01 2.92445086e+02 -1.18538480e+01 1.69976782e+02 5.45678266e+00 -1.06127774e+01 9.76126432e+01 -4.9879 -1.8989 -0.0009 -0.0005 0.0005 6.7791 14.2464 31.0133 44.0154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9966 30.9812 44.0049 61.0126 86.7406 89.7083 116.6901 162.2693 186.6570 201.2445 219.0915 233.4758 244.6278 249.3441 310.3921 340.2401 358.3910 369.0604 385.7974 412.7649 428.9424 443.4844 512.4679 518.8922 556.6007 576.5800 583.4727 615.2901 623.4781 665.8599 681.0264 709.3225 719.5174 734.2070 735.7380 747.8933 783.5194 797.5606 816.8068 829.8039 845.3637 895.4684 923.6639 940.6546 950.9697 987.3397 998.5130 1011.8846 1061.8329 1103.8032 1112.5962 1124.9849 1144.8145 1158.1884 1178.9604 1182.9276 1226.6688 1233.3777 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