Gaussian 09 GINC-KIMIK2028 CBGUSER 000281451 EM64L-G09RevD.01 23-Mar-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 330.22899999999976 0 1 AuxInfo=1/0/N:24,25,22,23,15,16,9,14,13,18,21,7,8,6,17,20,19,10,12,11,26,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s5s8;s1;s2s11;s6s11;s7s12;s7;s8s15;;s10;s5s17;s17s18;s1s2;s17;s19;s22;s23s24;s3s4s20;s9;s13;s14;s15;s16;s18;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31353.inp" -scrdir="/scratch/" chk=000281451.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 000281451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 14 15 15 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 11 21 12 21 26 39 26 10 19 7 9 13 14 15 9 10 16 27 18 12 13 14 28 29 16 30 31 19 20 22 20 32 23 26 33 34 24 35 25 36 25 37 38 1.3869 1.464 1.3859 1.4649 1.3801 0.997 1.2095 1.3336 1.3884 1.4241 1.4231 1.4456 1.4448 1.4252 1.3827 1.4834 1.4242 1.0927 1.4402 1.4506 1.3569 1.3573 1.0864 1.0859 1.3756 1.0902 1.0899 1.4281 1.4353 1.4285 1.3758 1.0944 1.4346 1.4872 1.0983 1.0982 1.3723 1.0966 1.3705 1.0919 1.4267 1.0904 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 12 26 10 7 7 9 6 6 14 9 9 10 6 6 8 5 5 8 1 1 12 2 2 11 6 6 11 7 7 12 7 7 16 8 8 15 19 19 20 10 10 20 5 5 17 17 17 18 1 1 1 2 2 33 17 17 24 19 19 25 22 22 25 23 23 24 3 3 4 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 21 39 19 9 13 13 14 15 15 10 16 16 8 27 27 8 18 18 12 13 13 11 14 14 11 28 28 12 29 29 16 30 30 15 31 31 20 22 22 20 32 32 17 23 23 18 26 26 2 33 34 33 34 34 24 35 35 25 36 36 25 37 37 24 38 38 4 20 20 106.5157 106.5284 112.0709 118.9417 119.2204 120.9357 119.8439 120.9365 119.0051 120.0582 120.5333 120.188 119.2784 120.5685 119.1335 120.2961 118.1228 122.2148 119.6614 109.397 128.0836 122.5193 109.4093 128.0574 122.5333 116.5344 120.4524 123.0131 116.5406 120.5133 122.9461 120.8878 118.7342 120.3777 120.1234 119.368 120.5036 116.9201 118.4983 124.5815 119.3265 119.4483 121.2239 122.4908 117.5723 119.9369 120.1049 120.2159 119.6786 108.1493 107.8927 107.8851 107.8434 107.8364 116.9542 120.4695 118.8571 120.6721 119.759 118.1092 122.1318 120.8377 120.553 118.6093 120.4981 120.7948 118.7071 118.7103 110.7003 130.5894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 21 21 11 11 11 21 21 12 12 12 39 39 19 19 10 10 9 9 13 13 7 7 13 13 7 7 9 9 6 6 15 15 6 6 14 14 10 10 16 16 9 9 16 16 9 9 10 10 5 5 8 8 1 1 13 13 1 1 12 12 2 2 11 11 7 7 30 30 20 20 22 22 19 19 22 22 19 19 20 20 10 10 32 32 5 5 17 17 17 17 18 18 17 17 35 35 19 19 36 36 22 22 37 37 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 11 11 21 21 21 12 12 21 21 21 26 26 10 10 19 19 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25 12 13 2 33 34 11 14 1 33 34 4 20 8 18 17 23 14 15 14 15 8 27 8 27 11 28 11 28 12 29 12 29 16 30 16 30 6 27 6 27 5 18 5 18 15 31 15 31 20 32 20 32 2 14 2 14 6 28 6 28 7 29 7 29 8 31 8 31 5 23 5 23 18 26 18 26 24 35 24 35 17 26 17 26 25 36 25 36 3 4 3 4 25 37 25 37 24 38 24 38 23 38 23 38 -0.0972 179.9379 0.1652 -116.2377 116.5559 0.1119 -179.8905 -0.171 116.2639 -116.5932 0.352 -179.6894 -179.9643 0.4176 -0.3091 179.6609 179.9101 -0.2607 -0.131 179.6981 -0.4659 179.0351 179.5748 -0.9242 0.0926 -179.7757 -179.9488 0.1829 0.0791 -179.9842 -179.7482 0.1885 0.5116 -179.3042 -179.6577 0.5265 -179.2615 1.2432 0.9464 -178.5488 -44.6466 134.9815 135.1474 -45.2245 -0.6954 178.4943 179.5099 -1.3004 -0.3416 179.2414 -179.9539 -0.3709 -0.0095 179.9927 179.9577 -0.0401 179.9514 -0.184 -0.0093 179.8553 -179.9929 0.072 0.0044 -179.9306 -0.0416 -179.222 179.7712 0.5908 0.1171 -179.8523 -179.7648 0.2659 -0.0363 -179.7786 179.8376 0.0953 -0.2296 179.3588 179.8983 -0.5133 0.1392 179.8828 -179.4361 0.3075 179.9207 -0.171 -0.1085 179.7998 -168.4916 11.4605 11.7651 -168.2828 0.0351 179.9694 -179.5458 0.3885 -0.0905 179.9473 -179.995 0.0428 0.1298 -179.9073 -179.8058 0.1571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 87321 LenC2= 13073 LenP2D= 41340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.25D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00763 0.01014 0.01572 0.01616 0.01637 0.01655 0.01666 0.01685 0.01706 0.01754 0.01805 0.01891 0.01906 0.01914 0.01941 0.01952 0.01960 0.01971 0.02018 0.02021 0.02054 0.02067 0.02081 0.02085 0.02099 0.02121 0.02164 0.02178 0.02196 0.02265 0.02339 0.02403 0.05784 0.07355 0.10024 0.11546 0.11829 0.14751 0.14766 0.15999 0.16000 0.16001 0.16002 0.16007 0.16019 0.16025 0.16109 0.16281 0.21994 0.22040 0.22474 0.22715 0.23221 0.23520 0.23918 0.24069 0.24575 0.24744 0.24824 0.24952 0.25000 0.25002 0.25094 0.25398 0.26402 0.30723 0.33343 0.33654 0.33878 0.33948 0.34163 0.34434 0.34604 0.34621 0.34758 0.34778 0.34802 0.34848 0.34915 0.35250 0.35333 0.35577 0.35839 0.36269 0.37242 0.37581 0.37859 0.38945 0.38961 0.39454 0.39706 0.40896 0.41091 0.41489 0.42872 0.44660 0.45562 0.46903 0.47331 0.48486 0.48554 0.48846 0.49186 0.49542 0.50523 0.51311 0.53128 0.55383 0.59493 0.95653 RFO step: Lambda=-1.10005672D-08. 1 2 0.00072341 0.00000019 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.67397 2.80545 2.67056 2.80930 2.65920 1.87965 2.37281 2.56541 2.61057 2.75055 2.69291 2.72971 2.72255 2.70475 2.65913 2.81673 2.71422 2.06861 2.71304 2.70276 2.60801 2.61130 2.06566 2.06591 2.63633 2.07149 2.06752 2.75015 2.73696 2.70754 2.64765 2.05980 2.70900 2.82268 2.08513 2.08485 2.64327 2.06310 2.63596 2.06741 2.70268 2.07038 2.07004 1.85185 1.85127 1.88913 2.08380 2.07807 2.09484 2.11027 2.10106 2.06236 2.11977 2.08379 2.06796 2.13144 2.12898 2.09636 2.05784 2.04803 2.10907 2.12609 1.91984 2.22841 2.13493 1.92149 2.22677 2.13492 2.05124 2.10578 2.12617 2.04938 2.10955 2.12426 2.11947 2.07292 2.09079 2.10952 2.10432 2.06932 2.02300 2.06923 2.19095 2.11264 2.10727 2.06325 2.15530 2.04139 2.08649 2.08255 2.12776 2.07288 1.88031 1.90333 1.90332 1.90103 1.90104 1.97264 2.10138 2.07620 2.10560 2.10373 2.04644 2.13302 2.11203 2.08540 2.08576 2.09351 2.09898 2.09070 2.09798 1.95936 2.22585 -0.00328 3.13880 0.00553 -2.05526 2.06632 0.00379 -3.13843 -0.00572 2.05654 -2.06799 0.00086 -3.14089 3.14109 0.00326 -0.00005 3.13950 -3.14136 -0.00072 0.00008 3.14072 -0.00154 3.13843 3.14021 -0.00301 -0.00029 -3.14128 3.14115 0.00016 0.00007 -3.14121 -3.14054 0.00137 0.00215 -3.13797 -3.14040 0.00266 -3.14118 0.00201 0.00235 -3.13765 -0.06758 3.07021 3.07201 -0.07338 -0.00089 3.13296 -3.14050 -0.00665 -0.00322 3.13124 -3.14088 -0.00641 -0.00034 -3.14135 3.14081 -0.00020 3.14141 -0.00080 0.00035 3.14133 -3.14092 0.00036 -0.00002 3.14126 -0.00137 -3.13537 3.13874 0.00474 -0.00310 3.14058 3.13968 0.00017 0.00305 -3.13656 -3.13983 0.00375 -0.00001 -3.14121 -3.14029 0.00170 -0.00012 3.13956 -3.13476 0.00491 -3.13985 0.00107 -0.00021 3.14071 3.13918 -0.00259 -0.00044 3.14097 -0.00012 -3.14125 3.14107 -0.00005 0.00008 3.14123 -3.14081 0.00033 0.00008 -3.14106 3.14121 0.00007 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 -0.00012 -0.00015 -0.00006 -0.00009 0.00002 -0.00004 -0.00005 -0.00010 -0.00002 0.00000 -0.00014 -0.00011 -0.00008 -0.00007 0.00003 0.00004 0.00067 0.00067 0.00064 0.00064 0.00002 0.00001 0.00007 0.00006 0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00004 0.00003 0.00003 0.00006 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00006 0.00003 0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00005 0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00006 0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00005 -0.00004 -0.00002 0.00005 -0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00005 0.00001 0.00002 -0.00004 -0.00002 0.00005 -0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00004 0.00004 -0.00008 0.00006 0.00002 -0.00018 -0.00013 0.00029 0.00030 0.00027 0.00018 0.00013 -0.00029 -0.00031 -0.00025 0.00013 0.00003 0.00022 -0.00017 0.00001 0.00015 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00008 0.00003 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00007 -0.00001 -0.00004 0.00006 0.00002 -0.00005 -0.00009 0.00048 0.00088 0.00059 0.00099 0.00002 0.00015 -0.00009 0.00004 0.00019 0.00033 -0.00023 -0.00008 0.00000 0.00005 -0.00005 0.00000 -0.00005 -0.00004 0.00001 0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00002 -0.00010 0.00006 -0.00007 0.00014 -0.00001 0.00007 -0.00008 -0.00012 -0.00011 -0.00004 -0.00003 0.00003 -0.00004 -0.00005 -0.00013 -0.00003 -0.00005 -0.00017 -0.00019 -0.00005 -0.00007 0.00009 0.00007 0.00081 0.00070 0.00082 0.00072 0.00003 0.00002 0.00010 0.00009 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00004 -0.00002 -0.00002 2.67400 2.80547 2.67062 2.80928 2.65920 1.87966 2.37284 2.56537 2.61063 2.75058 2.69293 2.72968 2.72253 2.70477 2.65910 2.81677 2.71423 2.06861 2.71306 2.70273 2.60803 2.61131 2.06566 2.06591 2.63630 2.07149 2.06752 2.75010 2.73699 2.70753 2.64763 2.05980 2.70898 2.82265 2.08513 2.08483 2.64328 2.06310 2.63598 2.06740 2.70266 2.07038 2.07004 1.85183 1.85127 1.88915 2.08379 2.07805 2.09485 2.11028 2.10106 2.06236 2.11977 2.08383 2.06798 2.13138 2.12899 2.09633 2.05786 2.04806 2.10908 2.12604 1.91985 2.22840 2.13493 1.92149 2.22675 2.13494 2.05123 2.10583 2.12613 2.04936 2.10960 2.12423 2.11949 2.07288 2.09081 2.10950 2.10429 2.06937 2.02303 2.06921 2.19094 2.11265 2.10722 2.06329 2.15529 2.04137 2.08652 2.08252 2.12776 2.07290 1.88032 1.90331 1.90329 1.90103 1.90104 1.97269 2.10140 2.07623 2.10556 2.10371 2.04649 2.13298 2.11201 2.08537 2.08580 2.09351 2.09894 2.09074 2.09790 1.95942 2.22587 -0.00346 3.13867 0.00582 -2.05496 2.06659 0.00397 -3.13829 -0.00601 2.05623 -2.06824 0.00099 -3.14086 3.14131 0.00308 -0.00004 3.13966 -3.14138 -0.00071 0.00007 3.14074 -0.00150 3.13850 3.14024 -0.00295 -0.00029 -3.14129 3.14116 0.00016 0.00009 -3.14119 -3.14055 0.00135 0.00212 -3.13804 -3.14040 0.00262 -3.14112 0.00203 0.00230 -3.13774 -0.06710 3.07109 3.07260 -0.07240 -0.00087 3.13311 -3.14059 -0.00661 -0.00304 3.13158 -3.14111 -0.00649 -0.00033 -3.14130 3.14076 -0.00021 3.14135 -0.00084 0.00036 3.14135 -3.14088 0.00040 -0.00003 3.14125 -0.00135 -3.13548 3.13880 0.00467 -0.00296 3.14057 3.13974 0.00009 0.00293 -3.13667 -3.13987 0.00372 0.00002 -3.14125 -3.14034 0.00157 -0.00015 3.13951 -3.13493 0.00473 -3.13990 0.00101 -0.00013 3.14079 3.13999 -0.00189 0.00038 -3.14149 -0.00009 -3.14123 3.14117 0.00004 0.00005 3.14120 -3.14083 0.00032 0.00006 -3.14109 3.14120 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.003839 0.000723 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.224847e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 10 11 11 12 13 14 15 15 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 11 21 12 21 26 39 26 10 19 7 9 13 14 15 9 10 16 27 18 12 13 14 28 29 16 30 31 19 20 22 20 32 23 26 33 34 24 35 25 36 25 37 38 1.415 1.4846 1.4132 1.4866 1.4072 0.9947 1.2556 1.3576 1.3815 1.4555 1.425 1.4445 1.4407 1.4313 1.4072 1.4905 1.4363 1.0947 1.4357 1.4302 1.3801 1.3818 1.0931 1.0932 1.3951 1.0962 1.0941 1.4553 1.4483 1.4328 1.4011 1.09 1.4335 1.4937 1.1034 1.1033 1.3988 1.0917 1.3949 1.094 1.4302 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 11 12 26 10 7 7 9 6 6 14 9 9 10 6 6 8 5 5 8 1 1 12 2 2 11 6 6 11 7 7 12 7 7 16 8 8 15 19 19 20 10 10 20 5 5 17 17 17 18 1 1 1 2 2 33 17 17 24 19 19 25 22 22 25 23 23 24 3 3 4 1 2 3 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 21 21 39 19 9 13 13 14 15 15 10 16 16 8 27 27 8 18 18 12 13 13 11 14 14 11 28 28 12 29 29 16 30 30 15 31 31 20 22 22 20 32 32 17 23 23 18 26 26 2 33 34 33 34 34 24 35 35 25 36 36 25 37 37 24 38 38 4 20 20 106.1029 106.07 108.2393 119.393 119.0648 120.0255 120.9096 120.3818 118.1645 121.4537 119.3922 118.4854 122.1223 121.9817 120.1128 117.9055 117.3432 120.8407 121.8158 109.9988 127.6786 122.3226 110.0934 127.5845 122.322 117.5274 120.6522 121.8203 117.4206 120.8682 121.7112 121.4369 118.7698 119.7933 120.8665 120.5685 118.5636 115.9094 118.5583 125.5322 121.0456 120.7375 118.2156 123.4897 116.9631 119.5471 119.3211 121.9117 118.7671 107.7337 109.0529 109.0524 108.9211 108.9216 113.0238 120.4004 118.9577 120.6419 120.5349 117.2521 122.213 121.0103 119.4846 119.5051 119.9491 120.2628 119.7881 120.2054 112.263 127.5316 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 21 21 11 11 11 21 21 12 12 12 39 39 19 19 10 10 9 9 13 13 7 7 13 13 7 7 9 9 6 6 15 15 6 6 14 14 10 10 16 16 9 9 16 16 9 9 10 10 5 5 8 8 1 1 13 13 1 1 12 12 2 2 11 11 7 7 30 30 20 20 22 22 19 19 22 22 19 19 20 20 10 10 32 32 5 5 17 17 17 17 18 18 17 17 35 35 19 19 36 36 22 22 37 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 11 11 21 21 21 12 12 21 21 21 26 26 10 10 19 19 7 7 7 7 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 9 9 9 9 10 10 10 10 16 16 16 16 18 18 18 18 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 12 13 2 33 34 11 14 1 33 34 4 20 8 18 17 23 14 15 14 15 8 27 8 27 11 28 11 28 12 29 12 29 16 30 16 30 6 27 6 27 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:24,25,22,23,15,16,9,14,13,18,21,7,8,6,17,20,19,10,12,11,26,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s5s8;s1;s2s11;s6s11;s7s12;s7;s8s15;;s10;s5s17;s17s18;s1s2;s17;s19;s22;s23s24;s3s4s20;s9;s13;s14;s15;s16;s18;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.371782 0.000000 10.791934 10.795060 0.000000 11.995377 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1.13229 0.85946 0.94771 0.88264 1.21655 1.02110 1.23072 0.43300 0.24410 0.47511 1.13244 0.85922 0.97075 0.84686 1.07492 1.27415 1.06544 0.20219 0.42981 0.37044 1.15974 0.83024 0.88602 0.76633 1.01302 1.08254 0.83455 0.04402 0.15136 0.24455 1.17431 0.81381 0.75224 0.43967 0.92818 0.81987 0.87467 -0.09774 0.06976 -0.17385 1.17432 0.81385 0.75376 0.43886 0.91427 0.82246 0.88373 -0.11200 0.06221 -0.17842 1.17429 0.81379 0.75288 0.42825 0.90990 0.83358 0.88603 -0.11411 0.08611 -0.16127 1.17433 0.81384 0.74901 0.59386 0.91949 0.81200 0.90108 0.16008 0.22117 0.25574 1.17436 0.81378 0.76633 0.42685 0.93439 0.87981 0.77074 -0.04665 0.04227 0.24467 1.17436 0.81385 0.77322 0.31182 0.89065 0.84840 0.83845 -0.06294 0.15519 0.07666 1.17436 0.81385 0.77343 0.31520 0.76342 0.88112 0.93235 -0.02197 0.14417 0.04928 1.17425 0.81404 0.74236 0.55501 0.90766 0.84819 0.90688 0.14968 0.23487 0.21662 1.17425 0.81403 0.74194 0.55268 0.90918 0.84873 0.90557 0.14113 0.23715 0.21353 1.17433 0.81396 0.75020 0.54944 0.93328 0.81275 0.88866 0.10339 0.22944 0.18540 1.17433 0.81396 0.74873 0.55745 0.94313 0.80960 0.88275 0.12747 0.22176 0.14591 1.17429 0.81371 0.75301 0.45147 0.93295 0.90629 0.78899 -0.15372 -0.12806 0.18495 1.17435 0.81381 0.75126 0.59755 0.92799 0.94623 0.75099 0.03764 0.19277 0.20752 1.17435 0.81376 0.76418 0.40867 0.86454 0.93546 0.78992 0.15644 0.01534 0.20230 1.17429 0.81381 0.75332 0.43088 0.92983 0.89632 0.80574 -0.09801 -0.08815 0.20279 1.17458 0.81395 0.77957 0.60925 0.81835 0.92872 0.76619 0.05343 0.17392 0.10016 1.17434 0.81396 0.75218 0.56400 0.92074 0.95263 0.76104 0.10461 0.09990 0.21620 1.17437 0.81398 0.75598 0.53559 0.94446 0.91622 0.76210 0.04222 0.16857 0.21661 1.17438 0.81406 0.75447 0.53918 0.94153 0.91659 0.76117 0.15145 -0.02192 0.22742 1.17439 0.81410 0.75674 0.53118 0.92771 0.93009 0.76171 -0.03051 0.11912 0.23381 1.17455 0.81373 0.80493 0.21559 0.87149 0.85806 0.75083 0.11975 0.13535 0.14269 0.51468 0.21622 0.51337 0.21673 0.51381 0.21963 0.51928 0.23843 0.51887 0.22880 0.50860 0.19558 0.51624 0.24159 0.51628 0.24176 0.50684 0.19928 0.51305 0.21848 0.51792 0.24679 0.51797 0.24556 0.46843 0.14401 1.5063 -0.8544 0.2214 1.7458 -126.7169 -136.2379 -145.7217 -1.0138 -4.2804 -8.6803 9.5086 -0.0124 -9.4962 -1.0138 -4.2804 -8.6803 189.9220 -36.9503 27.9853 -53.4438 65.1591 -35.3455 10.2897 -19.0556 12.6236 26.6404 -13591.9945 -1618.5040 -840.0691 -215.7939 -345.3718 29.0324 260.4722 58.8265 357.6176 -2617.2959 -2701.1505 -444.1396 -10.3044 5.9696 -57.1968 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:24,25,22,23,15,16,9,14,13,18,21,7,8,6,17,20,19,10,12,11,26,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s5s8;s1;s2s11;s6s11;s7s12;s7;s8s15;;s10;s5s17;s17s18;s1s2;s17;s19;s22;s23s24;s3s4s20;s9;s13;s14;s15;s16;s18;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399684 0.000000 11.230081 11.121564 0.000000 12.417633 12.683431 2.309695 0.000000 7.580361 8.436537 5.012047 5.235697 0.000000 3.774584 4.210013 7.459071 8.697865 4.229973 0.000000 4.208924 3.769109 7.365136 8.932557 5.123893 1.455529 0.000000 6.239297 6.513104 5.035794 6.231687 2.433836 2.476874 2.878490 0.000000 4.996847 5.634578 6.404190 7.424986 2.805985 1.425024 2.482844 1.407153 0.000000 7.498939 7.966205 4.135671 4.927217 1.357555 3.828735 4.368883 1.490549 2.502117 0.000000 1.415006 2.330562 9.846992 11.107763 6.435088 2.415366 2.810907 4.892235 3.729072 6.214092 0.000000 2.330690 1.413201 9.774892 11.286881 7.042964 2.813370 2.412209 5.102090 4.237870 6.553012 1.430241 0.000000 2.508826 3.641320 8.824255 9.920566 5.098678 1.444500 2.511828 3.794842 2.496410 4.996797 1.380101 2.461926 0.000000 3.643562 2.507745 8.658486 10.322022 6.529712 2.513038 1.440710 4.319191 3.803461 5.809534 2.463433 1.381839 2.907000 0.000000 5.640042 5.003942 6.169886 7.928991 4.895720 2.476654 1.431294 2.462770 2.823429 3.836871 4.241224 3.737006 3.802284 2.505249 0.000000 6.491927 6.224461 4.903142 6.557679 3.760626 2.847446 2.465306 1.436302 2.443544 2.561528 5.079337 4.877368 4.291946 3.784867 1.395084 0.000000 10.058858 10.762830 3.769257 3.033254 2.499009 6.568946 7.218652 4.341176 5.162083 2.850932 8.871356 9.352240 7.562099 8.658989 6.619479 5.264173 0.000000 8.780378 9.013154 2.702109 3.680714 2.429500 5.031647 5.280774 2.557194 3.821951 1.435682 7.446305 7.611832 6.305395 6.693900 4.406938 3.012476 2.459296 0.000000 8.884660 9.813842 4.861870 4.472312 1.381456 5.609618 6.485429 3.713285 4.186212 2.364796 7.782308 8.422753 6.429487 7.900475 6.157098 4.923008 1.455315 2.771730 0.000000 9.967368 10.347831 2.409142 2.468384 2.854414 6.277475 6.645504 3.841013 4.970942 2.469604 8.676178 8.939249 7.464540 8.069633 5.807559 4.413033 1.448335 1.401078 2.461221 0.000000 1.484578 1.486619 11.986433 13.364495 8.751960 4.676763 4.673581 7.134450 6.035652 8.502840 2.317655 2.317386 3.670708 3.672081 6.042771 7.116544 11.187068 9.688310 10.095470 10.953751 0.000000 11.345827 12.151526 4.459884 2.923649 3.772986 7.946055 8.642944 5.767953 6.527568 4.279221 10.204359 10.744441 8.870269 10.082426 8.049345 6.688016 1.432767 3.808437 2.482814 2.561730 12.521923 0.000000 9.225972 10.455369 6.189586 5.449824 2.399861 6.341439 7.412356 4.829941 4.971720 3.651286 8.279850 9.110420 6.900272 8.772478 7.289169 6.152494 2.496120 4.204790 1.433542 3.783439 10.546211 2.847212 0.000000 11.575780 12.631883 5.851025 4.260403 4.216960 8.436797 9.314622 6.500984 7.016469 5.064378 10.547879 11.248339 9.177540 10.734832 8.900650 7.595189 2.457161 4.912285 2.837219 3.818739 12.846860 1.398756 2.446033 0.000000 10.592205 11.850176 6.600157 5.369258 3.685566 7.730145 8.771690 6.111581 6.350156 4.818370 9.669016 10.504395 8.289223 10.146237 8.571507 7.370751 2.860636 5.079084 2.456143 4.305409 11.927455 2.462369 1.394889 1.430198 0.000000 11.268935 11.456792 1.407188 1.255639 4.346783 7.522724 7.698117 5.047730 6.295362 3.824910 9.937239 10.066010 8.786872 9.078626 6.675301 5.307839 2.572154 2.491678 3.860004 1.493697 12.173066 3.072285 5.064219 4.469510 5.308405 0.000000 5.183401 6.236994 6.791492 7.485302 2.407532 2.189570 3.480534 2.149462 1.094663 2.671634 4.099371 4.897857 2.731937 4.696880 3.917861 3.428611 4.901243 4.102589 3.704474 5.024179 6.402573 6.162966 4.220508 6.448797 5.614820 6.456067 0.000000 2.827806 4.495278 9.137017 9.995679 4.919378 2.211666 3.506573 4.152196 2.748339 5.111576 2.165728 3.460268 1.093101 4.000074 4.685207 4.939653 7.416259 6.507292 6.155802 7.529422 4.216851 8.635357 6.407746 8.780084 7.767702 8.931968 2.528371 0.000000 4.495875 2.824828 8.857900 10.687148 7.306674 3.508429 2.210656 4.971852 4.690068 6.445805 3.461040 2.166282 4.000186 1.093235 2.762965 4.153155 9.285605 7.157770 8.652462 8.556216 4.216472 10.717991 9.618082 11.466201 10.971059 9.432310 5.655477 5.093231 0.000000 6.230204 5.175324 6.415423 8.372148 5.872587 3.469373 2.181851 3.454692 3.919600 4.719819 4.889577 4.092642 4.687602 2.723885 1.096183 2.160458 7.397882 5.054433 7.076920 6.439990 6.395849 8.811197 8.271819 9.751902 9.517730 7.120715 5.013981 5.644811 2.526050 0.000000 7.557634 7.141075 4.039672 5.913040 4.141643 3.941392 3.444165 2.204166 3.441404 2.803655 6.142861 5.839899 5.385878 4.649507 2.145429 1.094084 5.127129 2.692549 5.094788 4.034838 8.117735 6.497320 6.441116 7.556614 7.538823 4.660545 4.338767 6.020182 4.829646 2.462889 0.000000 8.963386 8.903818 2.268372 3.913704 3.413146 5.193471 5.136553 2.798092 4.191450 2.202029 7.579094 7.538732 6.570889 6.474593 4.031832 2.692921 3.440498 1.089999 3.861649 2.143638 9.728423 4.696694 5.294534 5.892959 6.148829 2.658260 4.707806 6.938022 6.780558 4.472481 2.014243 0.000000 2.119186 2.119280 12.643337 14.009251 9.363258 5.355358 5.351673 7.791135 6.689185 9.145353 3.043344 3.042209 4.333181 4.333171 6.695543 7.773091 11.805884 10.339782 10.694882 11.595903 1.103403 13.128582 11.105087 13.424042 12.477611 12.822498 7.023885 4.803801 4.801354 7.015863 8.762924 10.388358 0.000000 2.119069 2.119175 12.612899 13.991699 9.386911 5.362250 5.358680 7.798699 6.696570 9.153098 3.047771 3.046797 4.338753 4.339076 6.703366 7.780979 11.814331 10.332115 10.717078 11.590105 1.103254 13.138901 11.141473 13.446350 12.512459 12.804355 7.031670 4.808823 4.806619 7.024323 8.772463 10.367344 1.840353 0.000000 12.239050 12.912081 4.141781 2.179226 4.669209 8.733197 9.307157 6.435283 7.334863 4.954303 11.050500 11.499394 9.743277 10.746176 8.579659 7.190733 2.181607 4.196534 3.471102 2.811955 13.365201 1.091746 3.938955 2.169112 3.454642 2.746355 7.073913 9.578578 11.305442 9.247944 6.843638 4.909123 13.982746 13.985134 0.000000 8.493919 9.909074 7.026558 6.479942 2.573913 5.938351 7.148693 4.841541 4.667943 3.929959 7.659973 8.614912 6.289053 8.433795 7.238176 6.247972 3.470672 4.787168 2.165235 4.625885 9.868207 3.940725 1.094027 3.454541 2.183938 5.997064 3.753647 5.669136 9.353888 8.279001 6.709735 5.853725 10.398851 10.447428 5.032450 0.000000 12.629463 13.721191 6.537117 4.672186 5.312189 9.529465 10.408824 7.588483 8.110177 6.141856 11.623248 12.340109 10.249787 11.830009 9.976001 8.657594 3.447550 5.902397 3.932785 4.715251 13.916469 2.159953 3.432671 1.095601 2.188431 5.130666 7.525281 9.822266 12.556557 10.809586 8.573210 6.837644 14.486715 14.509169 2.494472 4.358457 0.000000 11.006249 12.432987 7.688050 6.370864 4.563281 8.408067 9.541578 6.994566 7.077599 5.781669 10.189648 11.125918 8.817701 10.876462 9.453572 8.307475 3.955929 6.143785 3.451567 5.400774 12.392841 3.447256 2.164664 2.191353 1.095419 6.381709 6.238895 8.185509 11.750977 10.433972 8.543503 7.220955 12.912229 12.955833 4.350833 2.530219 2.513981 0.000000 12.187987 12.004829 0.994668 2.354414 5.968893 8.421941 8.266109 6.016006 7.391417 5.128123 10.797974 10.676557 9.798693 9.523109 7.022424 5.805444 4.514935 3.693310 5.719132 3.260925 12.910591 4.979216 6.990908 6.375956 7.267996 1.961047 7.785652 10.127228 9.658780 7.174569 4.880909 3.230114 13.567039 13.530845 4.459420 7.880651 6.938732 8.337627 0.000000 0.5009004 0.0815071 0.0701564 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= 268 268 268 268 268 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 16653 NPrTT= 87321 LenC2= 13006 LenP2D= 41063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.39D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 267 267 269 269 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1161.84780625758 -1161.85629760560 -0.008491348014 -1162.09634632876 -0.240048723161 -1162.07096705655 0.025379272203 -1162.19032413891 -0.119357082353 -1162.20098978504 -0.010665646129 -1162.20275931095 -0.001769525914 -1162.20305290446 -0.000293593511 -1162.20309016248 -0.000037258020 -1162.20304347669 0.000046685794 -1162.20304246987 0.000001006812 -1162.20304404334 -0.000001573470 -1162.20304414863 -0.000000105290 -1162.20304420943 -0.000000060793 -1162.20304421287 -0.000000003437 -1162.20304421309 -0.000000000229 -1162.20304421310 -0.000000000004 -1162.20304421308 0.000000000015 -1162.20304421 18 1.157827875860e+03 -6.771467785046e+03 2.421450882184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.92623261e-01 -3.36142239e-01 8.71007834e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 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 0.003736677 0.008004159 -0.012943106 0.012778568 -0.005403936 0.008175558 0.019877938 -0.019470753 0.013728601 -0.069104766 0.001422442 -0.021805621 -0.004794329 0.016215372 -0.006497666 -0.004793047 0.010379127 -0.015543447 0.009305413 -0.009160909 0.014007204 -0.014719246 -0.002509207 0.004624858 0.008895672 0.005998780 -0.006129947 0.003074223 -0.013061489 0.003505568 0.007928417 -0.010594787 0.016784835 -0.006094478 0.011180151 -0.017814535 -0.015432574 -0.001426263 0.002564371 -0.014709752 -0.003689419 0.006412173 0.011423764 -0.002237540 0.003656992 -0.010668900 -0.003306567 -0.001015789 -0.007545274 -0.002281484 -0.001278266 0.020251794 0.001118735 0.005635733 0.011643805 0.009733074 -0.002012634 -0.018526653 -0.001935357 -0.002086553 0.006761146 0.001212349 -0.002037287 -0.003475883 -0.020934367 0.005273223 0.019314226 -0.004347546 0.003581691 -0.006411202 0.016288081 -0.004643189 -0.018166018 0.006266583 -0.003939727 0.049896105 -0.000246397 0.014303977 -0.002039527 0.000458538 -0.000745402 -0.000721354 0.002170010 -0.003549482 0.002162526 -0.002194408 0.003496405 0.001391008 -0.001635348 0.003301261 -0.002438343 -0.001439970 0.002591659 -0.002202376 0.001560763 -0.001095655 0.007032922 0.000225960 -0.002703476 0.007057525 0.002191401 -0.001489965 0.001928047 0.002760360 -0.000672079 0.001990225 -0.000086369 0.000303994 -0.003586776 -0.000554565 -0.000300550 -0.000287368 0.003703275 -0.000933181 -0.000732137 0.005627518 -0.002710545 0.069104766 0.011628175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1162.21915149512 -1162.21917527414 -0.000023779025 -1162.21917522791 0.000000046237 -1162.21917534063 -0.000000112720 -1162.21917537684 -0.000000036216 -1162.21917538145 -0.000000004609 -1162.21917538157 -0.000000000119 -1162.21917538170 -0.000000000132 -1162.21917538167 0.000000000035 -1162.21917538 9 1.156729777194e+03 -6.731482174297e+03 2.402096799458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289617. IVT= 267448 IEndB= 267448 NGot= 939524096 MDV= 97054288 LenX= 97054288 LenY= 96972051 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821883 -18.820426 -18.819582 -18.778152 -14.006097 -10.051905 -10.026787 -9.981569 -9.980080 -9.959163 -9.951984 -9.951146 -9.937199 -9.929062 -9.928068 -9.926645 -9.920756 -9.920072 -9.918800 -9.917933 -9.917044 -9.912551 -9.911733 -9.910992 -9.910583 -9.904817 -1.039400 -1.027197 -0.956544 -0.945332 -0.878427 -0.807207 -0.783487 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0.277197 0.282446 0.289668 0.295238 0.300311 0.309549 0.315632 0.317617 0.320291 0.324000 0.332922 0.338305 0.343080 0.344220 0.350712 0.354156 0.357080 0.358976 0.361012 0.361777 0.370571 0.373999 0.378850 0.382660 0.394455 0.396035 0.402207 0.406367 0.410383 0.411694 0.413990 0.414844 0.418728 0.422330 0.426592 0.430070 0.442332 0.449498 0.460610 0.471395 0.475699 0.487802 0.489515 0.499562 0.509591 0.519649 0.529671 0.539881 0.541373 0.550945 0.561632 0.576471 0.577741 0.590521 0.592593 0.600665 0.620352 0.627544 0.643515 0.644648 0.650889 0.653896 0.675838 0.681109 0.689545 0.700505 0.706097 0.745240 0.746856 0.752541 0.766593 0.776404 0.782255 0.791597 0.797435 0.803574 0.806215 0.823210 0.829271 0.841852 0.857277 0.887068 0.903278 0.925078 0.926484 0.940922 0.956741 0.961744 0.964153 0.978614 0.990298 0.998024 1.004153 1.019983 1.036855 1.051737 1.065840 1.067913 1.087268 1.099597 1.112225 1.129751 1.146198 1.155697 1.175735 1.192408 1.200779 1.227944 1.239912 1.261578 1.296553 1.333267 1.348401 1.374519 1.380490 1.445608 1.465073 1.509373 1.525278 1.601067 1.738865 1.746516 1.755950 22.232765 22.371492 22.442302 22.460460 22.470226 22.517892 22.553742 22.556500 22.569648 22.580104 22.613070 22.670559 22.679151 22.691456 22.710942 22.731708 22.749007 22.763077 22.767707 22.787072 22.802693 31.566025 41.452994 41.521433 41.536834 41.539620 29.116232 29.116265 29.116152 29.116854 22.044839 15.956328 15.959543 15.953674 15.953592 15.953531 15.953261 15.953176 15.953090 15.951756 15.954288 15.953688 15.953455 15.953612 15.953613 15.955543 15.955446 15.953854 15.953845 15.954017 15.953824 15.952468 2.312338 2.501571 2.817278 2.852149 1.800563 1.521096 1.571550 1.653910 1.606238 1.646652 1.673975 1.702167 1.649085 1.712163 1.721460 1.820685 1.660906 1.626090 1.652473 1.736555 1.505996 1.615407 1.810022 1.374975 1.479205 1.390757 1.193685 1.612020 1.388854 1.870967 1.793970 1.330310 1.429946 1.584973 1.472896 1.709864 1.466319 1.611151 1.530281 1.211363 1.280779 1.475949 1.074188 2.173888 1.074842 1.731133 2.042403 2.227631 1.918334 1.512107 1.555934 1.136202 1.481262 1.914894 1.803683 1.283662 1.270632 2.447959 1.325890 1.305732 1.951454 1.656871 1.551651 1.757384 1.593901 1.522821 1.696225 1.632072 1.472686 1.873213 2.155416 1.605241 1.826054 2.379066 2.093968 1.876198 1.372038 1.335178 1.302533 1.153992 1.744920 1.816885 1.180164 1.671238 1.302189 1.908968 1.918930 1.497575 1.450085 1.816772 1.668077 1.576357 2.127852 1.502303 1.608618 1.435004 1.879464 1.249372 1.569681 1.023142 1.345113 1.508288 1.735277 1.372889 1.467156 1.395580 1.642074 1.664636 1.306853 1.478097 1.321925 1.845110 1.772507 1.366354 1.712482 1.463622 1.900040 1.679688 1.712625 1.384910 1.840720 1.371276 2.251543 1.420168 1.761799 2.032111 1.963336 2.149705 1.925349 1.602494 1.721777 2.011827 1.820081 1.500796 1.497855 1.481652 1.761506 2.179487 1.550243 1.836962 2.131640 1.681269 2.120931 2.135829 2.256777 1.489579 2.198995 2.526949 1.875087 2.560653 1.521057 2.235750 2.410290 1.527129 2.556637 1.566300 1.614203 2.275723 1.640173 2.706737 2.526259 1.591572 2.008007 2.932256 2.724311 2.421739 2.315421 3.183233 2.473615 2.646583 2.962811 2.825328 2.594278 2.788850 2.332179 2.597457 2.131215 2.362309 2.432196 2.501919 2.310195 2.270977 2.525593 2.601519 2.259162 2.465663 2.737557 2.445747 2.611168 2.716297 2.368359 2.609909 2.878718 2.554882 2.799280 2.798741 2.879950 2.830705 2.882863 2.623193 2.813515 2.869419 2.773253 2.806643 2.831049 2.788213 2.971765 2.979002 2.567763 3.064263 2.853357 2.974049 2.904382 2.764096 2.901203 2.938652 2.686711 3.117629 3.050052 2.850960 2.937377 3.075814 2.834319 2.876474 2.898531 2.873717 2.906147 3.039251 3.873651 3.279785 4.661520 5.167015 5.327770 5.516622 57.412113 57.408488 57.400700 57.399385 57.406389 57.407398 57.402332 57.406162 57.400619 57.406226 57.409303 57.410636 57.399864 57.405940 57.402704 57.401916 57.393910 57.387970 57.385353 57.395031 57.379613 80.068069 105.852994 105.844718 105.838823 105.840321 1.156729777194D+03 PT5886.300S 2018-03-23T13:06:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N C C C C C C C C 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 -0.245093 -0.245073 -0.442669 -0.226232 -0.012362 0.399079 0.426975 0.390532 -0.600589 -0.006543 0.180358 0.174774 -0.549553 -0.538193 -0.440856 -0.425087 0.276110 -0.400124 -0.124972 0.179175 -0.218111 -0.359594 -0.330097 -0.258342 -0.218343 0.113032 0.269099 0.269902 0.266560 0.242286 0.252330 0.295819 0.242179 0.241964 0.293874 0.268470 0.235295 0.236469 0.387552 0.00000 -10.05190 -10.02679 -9.98157 -9.98008 -9.95916 -9.95198 -9.95115 -9.93720 -9.92906 -9.92807 -9.92665 -9.92076 -9.92007 -9.91880 -9.91793 -9.91704 -9.91255 -9.91173 -9.91099 -9.91058 -9.90482 -1.03940 -1.02720 -0.95654 -0.94533 -0.87843 -0.80721 -0.78349 -0.76378 -0.75710 -0.71624 -0.70843 -0.68425 -0.68206 -0.66163 -0.64132 -0.62637 -0.59036 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66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13241 0.85926 0.95387 0.90819 0.94297 1.19492 1.26986 0.15955 0.39997 0.43964 1.13241 0.85925 0.95407 0.90832 1.02754 1.13559 1.24403 0.26136 0.32821 0.40924 1.13236 0.85939 0.95204 0.89408 1.18776 1.05578 1.20288 0.41464 0.29417 0.44906 1.13253 0.85915 0.97451 0.86702 1.04692 1.24006 1.08790 0.20502 0.44131 0.40088 1.15973 0.83025 0.88331 0.77639 1.03138 1.00932 0.88445 0.08049 0.15621 0.23711 1.17434 0.81380 0.75027 0.46712 0.92674 0.86391 0.81672 -0.13242 -0.14847 0.05578 1.17435 0.81386 0.75395 0.45123 0.91155 0.87293 0.81827 -0.12213 -0.16214 0.04588 1.17434 0.81380 0.75101 0.46165 0.90008 0.88160 0.82692 -0.09687 -0.15376 0.05007 1.17434 0.81384 0.74810 0.61686 0.91689 0.89290 0.80968 0.13110 0.24360 0.23585 1.17439 0.81375 0.76595 0.41776 0.93229 0.84861 0.78942 -0.06099 0.10862 0.19570 1.17439 0.81388 0.77119 0.33324 0.88906 0.83117 0.84072 -0.05876 0.07167 0.14959 1.17439 0.81388 0.77185 0.33688 0.75165 0.92661 0.88037 -0.01617 0.04526 0.13657 1.17428 0.81404 0.74296 0.57061 0.89873 0.90043 0.84500 0.15454 0.21315 0.23381 1.17427 0.81405 0.74197 0.56840 0.90612 0.89528 0.84559 0.13728 0.21853 0.23812 1.17436 0.81396 0.74829 0.57006 0.92472 0.87876 0.81616 0.13250 0.17939 0.22136 1.17435 0.81397 0.74728 0.57729 0.93383 0.87328 0.81227 0.10563 0.16439 0.20815 1.17434 0.81374 0.75189 0.47620 0.92833 0.87136 0.80614 -0.16120 -0.06168 0.12085 1.17434 0.81380 0.74975 0.60126 0.92177 0.90989 0.78851 0.00716 0.19032 0.21197 1.17438 0.81376 0.76390 0.41945 0.86370 0.89979 0.81625 0.15505 0.04501 0.16219 1.17433 0.81381 0.74916 0.47432 0.91911 0.87361 0.81680 -0.10728 -0.04279 0.14690 1.17462 0.81398 0.77816 0.61948 0.80885 0.76900 0.91517 0.05749 0.10128 0.16447 1.17437 0.81398 0.75258 0.57747 0.92713 0.89838 0.79308 0.12054 0.11362 0.19210 1.17440 0.81398 0.75580 0.54849 0.94315 0.87717 0.78877 0.05051 0.16391 0.20800 1.17442 0.81409 0.75500 0.54724 0.93875 0.87638 0.78516 0.13609 0.04233 0.18011 1.17442 0.81412 0.75631 0.54626 0.91841 0.89256 0.79204 -0.03071 0.15102 0.21449 1.17464 0.81375 0.80238 0.26712 0.87211 0.81213 0.75141 0.10440 0.12991 0.15936 0.51007 0.19635 0.51025 0.22149 0.51062 0.22455 0.51632 0.24412 0.51897 0.25831 0.51269 0.21770 0.51401 0.24496 0.51403 0.24478 0.50811 0.19327 0.51248 0.22232 0.51532 0.25228 0.51522 0.25073 0.47102 0.13987 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N C C C C C C C C 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 -0.260633 -0.260026 -0.442151 -0.255304 -0.048635 0.412204 0.442248 0.391166 -0.583140 0.014500 0.183851 0.178702 -0.547554 -0.539616 -0.459568 -0.410442 0.280028 -0.368765 -0.113476 0.182045 -0.202511 -0.363244 -0.324167 -0.249564 -0.228914 0.112794 0.293587 0.268265 0.264826 0.239568 0.222718 0.269602 0.241031 0.241196 0.298616 0.265206 0.232393 0.234050 0.389113 0.00000 6.78192847e-01 -1.82889326e-01 1.00354924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7238 -0.4649 0.2551 1.8035 -128.5671 -134.7961 -146.9196 1.4944 -1.0091 -11.4121 8.1938 1.9648 -10.1587 1.4944 -1.0091 -11.4121 222.7097 -41.3150 9.5895 -42.4981 75.3086 -47.6165 -2.9866 -15.8430 17.2509 32.4863 -14006.1781 -1841.8947 -852.9124 -43.4749 -15.7811 -139.9689 392.7868 60.1770 534.6734 -2664.4810 -2675.2505 -392.5837 5.4892 57.7276 -59.7175 0 -1162.2191754 6.493E-9 8.343E-6 6.0918995,1.4608154,-7.5527149,1.1110297,-0.7502298,-8.4846274 C01 [X(C21H13N1O4)] 0.6781928 -0.1828893 0.1003549 @ -0.000005826 -0.000004415 -0.000009427 0.000008353 0.000002866 -0.000009192 -0.000022865 0.000007646 0.000015379 0.000000517 -0.000007218 0.000004392 -0.000006497 -0.000012109 0.000010949 0.000009800 -0.000005659 0.000002624 0.000008103 0.000007687 -0.000003887 0.000007891 0.000024595 0.000003424 -0.000007710 -0.000012178 0.000007397 0.000000952 -0.000001942 -0.000030335 0.000004787 0.000009524 -0.000003793 -0.000006908 -0.000005099 0.000007104 -0.000009924 0.000002699 -0.000003755 -0.000003215 -0.000008582 0.000007939 -0.000020364 0.000004547 0.000002039 0.000000714 -0.000006016 0.000008434 0.000019969 0.000016551 -0.000007389 -0.000007361 0.000003433 -0.000005250 -0.000016706 0.000000502 0.000011296 0.000009079 -0.000010337 0.000013184 0.000021945 -0.000006602 0.000004028 -0.000001867 0.000002505 0.000001716 0.000015873 -0.000005055 -0.000009092 -0.000009114 -0.000000049 -0.000005927 0.000000312 -0.000004770 -0.000002850 0.000007432 0.000004779 -0.000003860 0.000001778 -0.000001379 -0.000004539 0.000004044 -0.000002346 -0.000003736 0.000003519 0.000003738 0.000002962 0.000004941 0.000001621 0.000003755 -0.000000507 0.000001360 0.000003397 0.000002942 0.000006364 0.000005946 -0.000009137 -0.000001864 0.000000547 -0.000008212 -0.000004399 0.000001501 -0.000000584 0.000001500 -0.000004537 -0.000006002 0.000000940 -0.000007120 0.000001640 -0.000001701 -0.000001394 0.000002954 -0.000000745 -0.000008634 0.000005254 -0.000000394 0.000006705 330.22899999999976 AuxInfo=1/0/N:24,25,22,23,15,16,9,14,13,18,21,7,8,6,17,20,19,10,12,11,26,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s5s8;s1;s2s11;s6s11;s7s12;s7;s8s15;;s10;s5s17;s17s18;s1s2;s17;s19;s22;s23s24;s3s4s20;s9;s13;s14;s15;s16;s18;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000281451 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 0 1 AuxInfo=1/0/N:24,25,22,23,15,16,9,14,13,18,21,7,8,6,17,20,19,10,12,11,26,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s5s8;s1;s2s11;s6s11;s7s12;s7;s8s15;;s10;s5s17;s17s18;s1s2;s17;s19;s22;s23s24;s3s4s20;s9;s13;s14;s15;s16;s18;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32134.inp" -scrdir="/scratch/" chk=000281451-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 000281451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 12 12 12 12 12 12 12 12 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 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 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| 0.000108 0.000039 0.085993 0.027736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.250873e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2010.4364368849 286 676 286 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:24,25,22,23,15,16,9,14,13,18,21,7,8,6,17,20,19,10,12,11,26,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s5s8;s1;s2s11;s6s11;s7s12;s7;s8s15;;s10;s5s17;s17s18;s1s2;s17;s19;s22;s23s24;s3s4s20;s9;s13;s14;s15;s16;s18;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399684 0.000000 11.230080 11.121564 0.000000 12.417633 12.683432 2.309695 0.000000 7.580360 8.436537 5.012047 5.235698 0.000000 3.774584 4.210013 7.459071 8.697865 4.229973 0.000000 4.208923 3.769109 7.365135 8.932558 5.123893 1.455529 0.000000 6.239297 6.513105 5.035793 6.231687 2.433836 2.476875 2.878491 0.000000 4.996846 5.634578 6.404190 7.424987 2.805985 1.425024 2.482843 1.407154 0.000000 7.498939 7.966206 4.135671 4.927218 1.357555 3.828736 4.368883 1.490549 2.502118 0.000000 1.415006 2.330562 9.846991 11.107763 6.435087 2.415366 2.810907 4.892235 3.729072 6.214093 0.000000 2.330689 1.413202 9.774892 11.286881 7.042964 2.813370 2.412209 5.102090 4.237869 6.553013 1.430241 0.000000 2.508825 3.641320 8.824255 9.920567 5.098677 1.444501 2.511829 3.794843 2.496410 4.996798 1.380101 2.461926 0.000000 3.643562 2.507745 8.658485 10.322023 6.529711 2.513038 1.440710 4.319192 3.803461 5.809534 2.463433 1.381839 2.907001 0.000000 5.640042 5.003943 6.169885 7.928991 4.895720 2.476654 1.431295 2.462770 2.823429 3.836871 4.241224 3.737007 3.802284 2.505249 0.000000 6.491927 6.224462 4.903141 6.557679 3.760626 2.847446 2.465306 1.436302 2.443544 2.561528 5.079337 4.877369 4.291947 3.784868 1.395084 0.000000 10.058858 10.762831 3.769257 3.033254 2.499010 6.568947 7.218653 4.341177 5.162084 2.850932 8.871356 9.352241 7.562100 8.658990 6.619479 5.264173 0.000000 8.780378 9.013154 2.702108 3.680715 2.429500 5.031647 5.280774 2.557194 3.821952 1.435681 7.446305 7.611832 6.305395 6.693900 4.406938 3.012475 2.459296 0.000000 8.884660 9.813843 4.861869 4.472312 1.381457 5.609619 6.485429 3.713285 4.186212 2.364796 7.782309 8.422754 6.429488 7.900476 6.157098 4.923008 1.455315 2.771730 0.000000 9.967367 10.347831 2.409142 2.468385 2.854414 6.277475 6.645504 3.841012 4.970941 2.469604 8.676177 8.939249 7.464539 8.069633 5.807559 4.413032 1.448336 1.401077 2.461220 0.000000 1.484578 1.486618 11.986433 13.364495 8.751959 4.676762 4.673580 7.134450 6.035651 8.502840 2.317655 2.317385 3.670707 3.672081 6.042771 7.116544 11.187068 9.688309 10.095470 10.953750 0.000000 11.345827 12.151526 4.459883 2.923649 3.772987 7.946055 8.642944 5.767953 6.527568 4.279221 10.204358 10.744441 8.870269 10.082426 8.049345 6.688015 1.432766 3.808436 2.482814 2.561730 12.521922 0.000000 9.225972 10.455370 6.189586 5.449824 2.399861 6.341440 7.412356 4.829940 4.971721 3.651286 8.279850 9.110420 6.900272 8.772478 7.289169 6.152493 2.496120 4.204790 1.433542 3.783438 10.546211 2.847212 0.000000 11.575780 12.631883 5.851024 4.260402 4.216960 8.436798 9.314622 6.500984 7.016470 5.064378 10.547879 11.248339 9.177541 10.734832 8.900650 7.595189 2.457160 4.912284 2.837219 3.818739 12.846859 1.398756 2.446033 0.000000 10.592205 11.850176 6.600156 5.369257 3.685566 7.730146 8.771690 6.111581 6.350157 4.818370 9.669017 10.504396 8.289223 10.146237 8.571507 7.370750 2.860635 5.079083 2.456142 4.305409 11.927455 2.462369 1.394890 1.430198 0.000000 11.268935 11.456792 1.407188 1.255639 4.346784 7.522724 7.698118 5.047729 6.295363 3.824910 9.937239 10.066011 8.786873 9.078626 6.675301 5.307838 2.572153 2.491678 3.860003 1.493698 12.173066 3.072284 5.064218 4.469509 5.308404 0.000000 5.183401 6.236995 6.791491 7.485302 2.407531 2.189571 3.480534 2.149462 1.094663 2.671634 4.099371 4.897857 2.731937 4.696880 3.917861 3.428610 4.901243 4.102589 3.704474 5.024178 6.402573 6.162965 4.220508 6.448797 5.614820 6.456067 0.000000 2.827805 4.495278 9.137017 9.995680 4.919377 2.211666 3.506573 4.152196 2.748339 5.111577 2.165727 3.460267 1.093100 4.000074 4.685207 4.939653 7.416260 6.507292 6.155803 7.529421 4.216850 8.635357 6.407746 8.780085 7.767703 8.931969 2.528371 0.000000 4.495875 2.824829 8.857900 10.687148 7.306674 3.508428 2.210656 4.971852 4.690067 6.445804 3.461040 2.166282 4.000186 1.093234 2.762965 4.153155 9.285605 7.157770 8.652462 8.556215 4.216472 10.717991 9.618081 11.466200 10.971059 9.432310 5.655477 5.093231 0.000000 6.230203 5.175325 6.415423 8.372149 5.872587 3.469372 2.181851 3.454692 3.919600 4.719819 4.889576 4.092642 4.687603 2.723885 1.096183 2.160459 7.397883 5.054434 7.076920 6.439990 6.395849 8.811197 8.271820 9.751902 9.517730 7.120715 5.013981 5.644810 2.526049 0.000000 7.557634 7.141075 4.039672 5.913040 4.141643 3.941392 3.444165 2.204166 3.441404 2.803655 6.142861 5.839900 5.385878 4.649506 2.145429 1.094084 5.127130 2.692549 5.094788 4.034838 8.117735 6.497320 6.441116 7.556614 7.538823 4.660545 4.338767 6.020182 4.829645 2.462889 0.000000 8.963386 8.903819 2.268371 3.913704 3.413147 5.193472 5.136554 2.798092 4.191451 2.202029 7.579094 7.538733 6.570890 6.474593 4.031832 2.692921 3.440499 1.090000 3.861649 2.143638 9.728423 4.696694 5.294534 5.892959 6.148829 2.658260 4.707806 6.938023 6.780558 4.472482 2.014243 0.000000 2.119186 2.119279 12.643337 14.009252 9.363258 5.355358 5.351673 7.791135 6.689184 9.145354 3.043345 3.042208 4.333181 4.333172 6.695543 7.773092 11.805884 10.339782 10.694883 11.595902 1.103403 13.128582 11.105088 13.424042 12.477611 12.822498 7.023886 4.803801 4.801355 7.015863 8.762924 10.388359 0.000000 2.119069 2.119174 12.612898 13.991699 9.386910 5.362250 5.358680 7.798699 6.696570 9.153098 3.047771 3.046797 4.338752 4.339076 6.703366 7.780979 11.814332 10.332115 10.717078 11.590104 1.103255 13.138901 11.141473 13.446350 12.512459 12.804355 7.031670 4.808823 4.806619 7.024323 8.772463 10.367344 1.840353 0.000000 12.239050 12.912082 4.141781 2.179226 4.669209 8.733197 9.307157 6.435282 7.334863 4.954302 11.050500 11.499394 9.743277 10.746176 8.579659 7.190733 2.181607 4.196534 3.471101 2.811956 13.365201 1.091746 3.938955 2.169112 3.454642 2.746354 7.073913 9.578578 11.305442 9.247945 6.843638 4.909123 13.982746 13.985134 0.000000 8.493919 9.909074 7.026558 6.479943 2.573913 5.938351 7.148693 4.841541 4.667943 3.929959 7.659972 8.614912 6.289053 8.433795 7.238176 6.247972 3.470672 4.787168 2.165235 4.625885 9.868206 3.940726 1.094028 3.454542 2.183939 5.997064 3.753646 5.669136 9.353887 8.279001 6.709735 5.853725 10.398850 10.447428 5.032451 0.000000 12.629463 13.721192 6.537117 4.672186 5.312189 9.529465 10.408824 7.588482 8.110178 6.141856 11.623248 12.340109 10.249787 11.830009 9.976001 8.657594 3.447549 5.902397 3.932785 4.715251 13.916469 2.159954 3.432671 1.095601 2.188431 5.130666 7.525281 9.822267 12.556557 10.809587 8.573211 6.837644 14.486715 14.509169 2.494472 4.358457 0.000000 11.006249 12.432987 7.688049 6.370864 4.563281 8.408067 9.541578 6.994565 7.077599 5.781668 10.189648 11.125918 8.817701 10.876462 9.453571 8.307474 3.955928 6.143784 3.451566 5.400774 12.392841 3.447256 2.164664 2.191354 1.095419 6.381708 6.238895 8.185510 11.750976 10.433972 8.543503 7.220955 12.912229 12.955833 4.350833 2.530219 2.513981 0.000000 12.187987 12.004830 0.994668 2.354414 5.968893 8.421941 8.266109 6.016005 7.391417 5.128123 10.797973 10.676557 9.798693 9.523109 7.022424 5.805443 4.514935 3.693310 5.719131 3.260925 12.910591 4.979215 6.990908 6.375956 7.267995 1.961048 7.785652 10.127228 9.658780 7.174569 4.880909 3.230114 13.567039 13.530845 4.459420 7.880651 6.938732 8.337627 0.000000 C21H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.22899999999976 AuxInfo=1/0/N:24,25,22,23,15,16,9,14,13,18,21,7,8,6,17,20,19,10,12,11,26,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,24.1/rA:39OOOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;;s6s8;s5s8;s1;s2s11;s6s11;s7s12;s7;s8s15;;s10;s5s17;s17s18;s1s2;s17;s19;s22;s23s24;s3s4s20;s9;s13;s14;s15;s16;s18;s21;s21;s22;s23;s24;s25;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5009004 0.0815071 0.0701564 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= 16653 NPrTT= 87321 LenC2= 13006 LenP2D= 41063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 3.39D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1161.87887297544 -1161.98620842834 -0.107335452894 -1162.07063393657 -0.084425508234 -1161.34498623261 0.725647703962 -1162.15351805050 -0.808531817888 -1162.20612196257 -0.052603912068 -1162.21845194808 -0.012329985512 -1162.21909421426 -0.000642266178 -1162.21924834817 -0.000154133919 -1162.21927074666 -0.000022398490 -1162.21927454771 -0.000003801049 -1162.21922161583 0.000052931886 -1162.21922178345 -0.000000167619 -1162.21922178809 -0.000000004647 -1162.21922194600 -0.000000157902 -1162.21922196669 -0.000000020698 -1162.21922196762 -0.000000000923 -1162.21922196771 -0.000000000094 -1162.21922196764 0.000000000073 -1162.21922197 19 1.156729384845e+03 -6.731481090549e+03 2.402096046852e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290085. IVT= 267916 IEndB= 267916 NGot= 939524096 MDV= 97053820 LenX= 97053820 LenY= 96971583 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= 41041 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034043. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 1.86D+03 2.28D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 4.49D+02 3.16D+00. 117 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.92D+00 1.52D-01. 117 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 2.44D-03 6.16D-03. 107 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 4.86D-07 5.48D-05. 26 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 7.36D-11 7.35D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.13D-14 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 603 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 537.273 21.606 284.039 -0.471 1.228 96.422 1024.458 48.351 652.485 -0.975 4.904 148.675 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4319.500S 2018-03-23T13:25:11.000+01:00 -18.82189 -18.82044 -18.81959 -18.77816 -14.00611 -10.05191 -10.02679 -9.98157 -9.98009 -9.95918 -9.95199 -9.95115 -9.93721 -9.92907 -9.92807 -9.92665 -9.92076 -9.92008 -9.91881 -9.91793 -9.91704 -9.91255 -9.91174 -9.91100 -9.91059 -9.90482 -1.03941 -1.02720 -0.95655 -0.94534 -0.87844 -0.80721 -0.78348 -0.76378 -0.75710 -0.71625 -0.70843 -0.68425 -0.68206 -0.66163 -0.64133 -0.62637 -0.59037 -0.58445 -0.57394 -0.55761 -0.54741 -0.53789 -0.50912 -0.49049 -0.47936 -0.47154 -0.47070 -0.46675 -0.45221 -0.43524 -0.42723 -0.41311 -0.41264 -0.41195 -0.41018 -0.40897 -0.39243 -0.38383 -0.38021 -0.37849 -0.37556 -0.37244 -0.37052 -0.34915 -0.33680 -0.33563 -0.32717 -0.32670 -0.32529 -0.32049 -0.31657 -0.31337 -0.30090 -0.28984 -0.28181 -0.26790 -0.25873 -0.24536 -0.23531 -0.21985 -0.21238 -0.19700 -0.19217 -0.12032 -0.07910 -0.06399 -0.05238 -0.03149 -0.02001 0.00299 0.01798 0.03114 0.03539 0.04329 0.06540 0.07174 0.09054 0.09393 0.10211 0.10858 0.11833 0.11925 0.12927 0.13508 0.13786 0.13858 0.14161 0.14988 0.15389 0.16161 0.17069 0.17341 0.18522 0.19252 0.19488 0.20234 0.20490 0.21058 0.22321 0.22450 0.23293 0.23676 0.23864 0.24129 0.24168 0.24891 0.26252 0.26420 0.26612 0.26896 0.27501 0.27719 0.28244 0.28959 0.29522 0.30029 0.30951 0.31562 0.31758 0.32017 0.32399 0.33290 0.33831 0.34305 0.34420 0.35070 0.35414 0.35707 0.35897 0.36099 0.36178 0.37058 0.37399 0.37881 0.38265 0.39441 0.39602 0.40220 0.40635 0.41037 0.41168 0.41397 0.41483 0.41873 0.42231 0.42662 0.43005 0.44233 0.44948 0.46060 0.47141 0.47569 0.48781 0.48953 0.49956 0.50959 0.51967 0.52967 0.53988 0.54138 0.55095 0.56165 0.57646 0.57774 0.59052 0.59259 0.60068 0.62034 0.62757 0.64352 0.64464 0.65088 0.65389 0.67585 0.68113 0.68956 0.70046 0.70611 0.74526 0.74685 0.75255 0.76659 0.77640 0.78224 0.79160 0.79743 0.80357 0.80620 0.82320 0.82927 0.84186 0.85728 0.88706 0.90328 0.92507 0.92648 0.94091 0.95673 0.96172 0.96410 0.97857 0.99027 0.99802 1.00412 1.01998 1.03686 1.05169 1.06573 1.06791 1.08724 1.09950 1.11218 1.12970 1.14617 1.15571 1.17568 1.19240 1.20075 1.22789 1.23988 1.26146 1.29650 1.33324 1.34841 1.37450 1.38045 1.44560 1.46507 1.50937 1.52525 1.60107 1.73885 1.74650 1.75595 22.23276 22.37148 22.44230 22.46045 22.47022 22.51788 22.55373 22.55649 22.56965 22.58009 22.61306 22.67055 22.67915 22.69145 22.71093 22.73170 22.74900 22.76307 22.76770 22.78706 22.80269 31.56601 41.45298 41.52143 41.53683 41.53961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N C C C C C C C C 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 -0.260626 -0.260054 -0.442142 -0.255278 -0.048448 0.412121 0.442290 0.391175 -0.583103 0.014075 0.183763 0.178809 -0.547519 -0.539649 -0.459598 -0.410403 0.280127 -0.368614 -0.113502 0.182067 -0.202432 -0.363293 -0.324277 -0.249511 -0.228958 0.112782 0.293554 0.268258 0.264840 0.239578 0.222727 0.269624 0.241005 0.241190 0.298606 0.265246 0.232372 0.234079 0.389118 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.260626 -0.260054 -0.053023 -0.255278 -0.048448 0.412121 0.442290 0.391175 -0.289549 0.014075 0.183763 0.178809 -0.279261 -0.274810 -0.220020 -0.187676 0.280127 -0.098990 -0.113502 0.182067 0.279762 -0.064687 -0.059031 -0.017139 0.005121 0.112782 0.00000 -6.65480043e-01 -2.46762252e-01 7.84154177e-03 5.37273046e+02 2.16055622e+01 2.84039030e+02 -4.71466243e-01 1.22752087e+00 9.64219309e+01 -48.1712 -0.0010 -0.0005 0.0006 2.7930 3.7858 8.9890 13.4976 35.4899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.1606 13.1839 35.4830 42.6585 60.0463 85.9191 109.6559 131.4216 152.2825 180.6937 195.5111 204.0379 233.3006 270.1143 299.3791 318.6971 360.9807 365.1875 374.0041 399.4232 410.6833 422.4211 438.2970 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