Gaussian 09 GINC-KIMIK2028 CBGUSER 000036727 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.6717999999998 0 1 AuxInfo=1/0/N:13,20,22,16,18,24,21,9,10,7,8,19,23,12,15,17,14,11,1,6,4,3,5,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3;s3;s4s7;s4s8;s3s5;s11;s4;s5;s6s12;s12;s6s14;s15;s14;s16;s17;s18s20;s1s19;s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s16;s18;s19;s20;s21;s2;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29424.inp" -scrdir="/scratch/" chk=000036727.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036727 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 35 16 14 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 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 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 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 R44 R45 R46 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 23 5 41 7 8 11 9 10 13 11 14 15 17 9 25 26 10 27 28 29 30 31 32 12 15 16 33 34 35 17 19 18 20 36 21 22 37 23 38 22 39 24 40 42 24 43 1.7202 1.4018 0.9727 1.4624 1.4623 1.3645 1.47 1.4701 1.4622 1.4061 1.4204 1.2912 1.3952 1.53 1.0966 1.0977 1.53 1.0972 1.097 1.0948 1.0971 1.0967 1.0983 1.3623 1.5119 1.4651 1.0957 1.0961 1.0956 1.4001 1.415 1.5014 1.3388 1.082 1.409 1.3372 1.0847 1.3945 1.0893 1.4367 1.0843 1.3924 1.0889 1.0846 1.3849 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 7 7 8 9 9 10 2 2 11 15 3 3 3 9 9 25 3 3 3 10 10 27 4 4 4 7 7 29 4 4 4 8 8 31 3 3 5 11 11 15 4 4 4 33 33 34 5 5 17 6 6 12 12 12 20 6 6 14 15 15 22 14 14 23 16 16 22 17 17 24 18 18 20 1 1 19 21 21 23 2 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 8 11 11 10 13 13 11 14 14 17 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 5 12 12 15 16 16 33 34 35 34 35 35 17 19 19 12 18 18 20 36 36 14 21 21 22 37 37 23 38 38 22 39 39 24 40 40 20 42 42 19 24 24 23 43 43 101.5779 114.9838 122.221 122.2216 110.3316 110.5813 110.5694 115.9239 116.9161 123.8477 125.07 110.1136 111.9661 108.8408 109.4164 109.9881 106.4429 110.114 109.5019 110.9801 110.0898 108.8454 107.2646 110.9001 110.7292 109.4049 111.2049 107.781 106.6713 110.9096 109.9553 110.5975 108.3179 109.5569 107.4103 116.2227 119.5269 124.2189 121.09 122.9278 115.7147 110.5251 112.271 110.5384 108.3297 106.6341 108.3432 122.9754 118.8755 118.1491 130.5313 114.9422 114.505 121.7395 119.3658 118.8536 125.0684 115.3901 119.2598 120.7377 118.1728 121.0184 121.8836 119.6666 118.4293 120.8575 120.9114 118.2308 121.7153 119.7246 118.5514 121.5957 120.542 117.8335 120.2332 120.1862 119.5803 119.3889 119.4163 121.1889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 41 41 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 2 2 14 14 2 2 11 11 17 17 15 15 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 5 5 11 11 16 16 11 11 15 15 5 5 19 19 5 5 17 17 6 6 12 12 12 12 36 36 6 6 14 14 15 15 37 37 14 14 38 38 16 16 39 39 17 17 40 40 1 1 19 19 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 11 14 9 25 26 9 25 26 10 27 28 10 27 28 5 12 5 12 7 29 30 7 29 30 8 31 32 8 31 32 33 34 35 33 34 35 3 12 3 12 17 19 17 19 12 18 14 21 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 16 15 16 6 18 6 18 20 36 20 36 6 21 6 21 23 38 23 38 22 37 22 37 22 39 22 39 24 40 24 40 20 42 20 42 1 24 1 24 18 42 18 42 23 43 23 43 21 43 21 43 -94.0469 105.6782 -52.4799 -174.4478 68.1571 136.03 14.062 -103.333 52.4663 -68.7162 173.054 -136.0436 102.7739 -15.4559 108.9173 -69.1276 -61.9599 119.9952 -58.9214 65.0304 -177.6779 178.4378 -57.6104 59.6814 58.9125 178.6916 -62.85 -178.4398 -58.6607 59.7977 -177.5808 61.3417 -59.7623 59.9173 -61.1602 177.7358 -20.6331 157.3096 138.1218 -43.9354 -155.6076 24.4789 45.8301 -134.0834 2.7503 -175.444 -36.332 149.8377 54.5347 -69.145 174.2668 178.0018 54.3221 -62.266 -65.41 170.9102 54.3221 -54.5124 -175.2652 67.8572 66.318 -54.4347 -171.3123 -176.3757 62.8715 -54.0061 170.9365 -2.8648 -6.9425 179.2563 32.6741 -149.1253 -153.0992 25.1014 157.0844 -25.274 -17.0249 160.6167 7.9088 -178.481 -172.1771 1.4331 178.2642 -0.0614 -1.6535 -179.9791 161.1123 -15.852 -17.3794 165.6562 -0.9087 179.2661 -178.562 1.6128 173.9935 -4.9159 -0.2196 -179.129 -0.2101 -178.2143 176.6673 -1.3369 -179.2024 0.6006 -0.8567 178.9462 10.3352 -171.6086 -169.835 8.2212 -0.8579 -179.9814 178.0639 -1.0596 -179.5352 -0.4277 0.6618 179.7693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 258 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 15026 LenP2D= 47344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.50D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00584 0.00688 0.00730 0.00866 0.00924 0.01018 0.01291 0.01354 0.01571 0.01639 0.01820 0.01868 0.01967 0.02013 0.02030 0.02042 0.02043 0.02088 0.02107 0.02191 0.02217 0.02221 0.02251 0.02274 0.02338 0.02463 0.02534 0.02598 0.02871 0.03045 0.04117 0.04327 0.04664 0.04888 0.05480 0.05729 0.06188 0.06238 0.07082 0.07541 0.07940 0.08903 0.08954 0.09067 0.09094 0.09186 0.09849 0.12587 0.13915 0.14885 0.15494 0.15920 0.15962 0.15987 0.15997 0.16000 0.16006 0.16013 0.16047 0.16107 0.16575 0.17794 0.19141 0.19782 0.21804 0.21995 0.22000 0.22373 0.22908 0.23375 0.23950 0.24196 0.24457 0.24928 0.24998 0.25157 0.25912 0.28058 0.28762 0.29558 0.31006 0.32178 0.33641 0.33844 0.33920 0.33967 0.34000 0.34031 0.34056 0.34082 0.34128 0.34167 0.34169 0.34273 0.34679 0.34925 0.34942 0.35226 0.35360 0.35464 0.35478 0.35532 0.35823 0.36167 0.36627 0.36696 0.39266 0.39907 0.40549 0.41304 0.42328 0.44507 0.45273 0.45723 0.46825 0.47910 0.50982 0.52766 0.54729 0.55631 0.58590 0.63345 0.66166 RFO step: Lambda=-2.63601352D-06. 1 2 3 0.00184531 0.00000568 0.00000000 0.00000915 0.00000880 0.00000880 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 R44 R45 R46 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.45337 2.90053 1.89595 2.80710 2.80480 2.61636 2.79696 2.79919 2.78835 2.61465 2.71107 2.56742 2.63291 2.90703 2.07677 2.09677 2.91129 2.08980 2.08011 2.11939 2.08951 2.08973 2.11772 2.71009 2.79853 2.73362 2.08698 2.11452 2.08737 2.71867 2.67639 2.74929 2.62485 2.07301 2.70900 2.62359 2.06828 2.64702 2.06608 2.72178 2.06897 2.65141 2.06729 2.07129 2.67526 2.06697 1.81531 1.95621 2.16232 2.12811 1.93775 1.96779 1.96959 1.98132 1.96389 2.21059 2.16152 1.93082 1.92112 1.88015 1.93635 1.89248 1.90156 1.90743 1.91501 1.89754 1.92236 1.93811 1.88306 1.92086 1.95427 1.89874 1.90749 1.90150 1.87988 1.93554 1.89613 1.95126 1.89486 1.90384 1.88059 2.00922 2.14153 2.13242 2.12789 2.07831 2.06864 1.91289 1.97930 1.91302 1.88594 1.88426 1.88591 2.11394 2.03644 2.11924 2.27346 1.99390 2.01334 2.12599 2.05846 2.09873 2.21585 2.02560 2.03883 2.13619 2.01806 2.12326 2.07835 2.08144 2.12209 2.07880 2.10548 2.09889 2.12922 2.04162 2.11181 2.10255 2.09072 2.08867 2.08277 2.07928 2.12061 2.07582 2.10810 2.09923 -1.48644 1.17167 -0.98689 -3.13313 1.07885 2.43795 0.29171 -1.77950 0.98279 -1.12673 3.10081 -2.43568 1.73799 -0.31766 2.51178 -0.63571 -0.31971 2.81598 -1.00331 1.12202 -3.08545 3.05019 -1.10767 0.96805 1.02108 3.10225 -1.10785 -3.03340 -0.95223 1.12086 -3.06318 1.11094 -0.99819 1.00718 -1.10189 3.07217 -0.89886 2.24860 2.80757 -0.32816 -1.63985 1.32788 0.94157 -2.37388 0.25612 -2.80529 -0.40604 2.65065 0.97788 -1.17503 3.05833 3.11525 0.96234 -1.08748 -1.08034 3.04994 1.00012 -0.99213 -3.07407 1.16426 1.11291 -0.96904 -3.01389 -3.08538 1.11586 -0.92899 2.57800 -0.42309 -0.56991 2.71219 0.53067 -2.69183 -2.75069 0.31000 2.81365 -0.33031 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-0.00172 0.00060 0.00138 0.00370 0.00090 0.00186 -0.00258 -0.00174 0.00039 0.00039 0.00077 0.00020 0.00020 0.00058 0.00062 0.00061 0.00100 0.00010 -0.00015 0.00027 0.00048 0.00023 0.00065 0.00021 -0.00004 0.00038 0.00088 0.00152 0.00200 0.00263 -0.00041 -0.00139 -0.00103 -0.00201 0.00084 0.00005 0.00154 0.00074 0.00261 0.00176 0.00008 -0.00076 -0.00129 -0.00146 0.00096 0.00079 0.00064 0.00001 0.00146 0.00083 -0.00033 -0.00049 0.00049 0.00032 -0.00052 -0.00051 0.00018 0.00018 -0.00026 -0.00067 0.00041 0.00000 -0.00054 -0.00061 -0.00039 -0.00046 -0.00033 0.00009 -0.00016 0.00026 0.00018 0.00011 0.00015 0.00009 -0.00003 0.00004 0.00005 0.00012 3.45289 2.90398 1.89573 2.80770 2.80471 2.61638 2.79661 2.79881 2.78791 2.61380 2.70989 2.56722 2.63300 2.90679 2.07682 2.09671 2.91126 2.08995 2.08016 2.11943 2.08958 2.08973 2.11786 2.71019 2.79909 2.73332 2.08704 2.11454 2.08742 2.71816 2.67670 2.74939 2.62485 2.07306 2.70898 2.62354 2.06831 2.64694 2.06611 2.72182 2.06899 2.65133 2.06723 2.07129 2.67556 2.06701 1.81330 1.95568 2.16178 2.12800 1.93795 1.96819 1.96985 1.98040 1.96493 2.21215 2.16201 1.93063 1.92093 1.87989 1.93664 1.89283 1.90158 1.90737 1.91513 1.89769 1.92281 1.93770 1.88282 1.92100 1.95436 1.89886 1.90719 1.90174 1.87960 1.93588 1.89624 1.95135 1.89472 1.90358 1.88042 2.01028 2.14105 2.13184 2.12720 2.07867 2.06890 1.91306 1.97944 1.91315 1.88583 1.88397 1.88583 2.11322 2.03749 2.11927 2.27347 1.99380 2.01338 2.12597 2.05856 2.09865 2.21516 2.02595 2.03923 2.13622 2.01806 2.12328 2.07816 2.08185 2.12187 2.07894 2.10553 2.09869 2.12874 2.04226 2.11165 2.10261 2.09090 2.08845 2.08309 2.07906 2.12051 2.07612 2.10795 2.09907 -1.49493 1.16659 -0.98774 -3.13407 1.07814 2.44154 0.29521 -1.77576 0.98331 -1.12679 3.10088 -2.43958 1.73351 -0.32201 2.50729 -0.63916 -0.31927 2.81746 -1.00282 1.12228 -3.08540 3.04985 -1.10823 0.96727 1.02029 3.10157 -1.10862 -3.03329 -0.95200 1.12099 -3.06330 1.11074 -0.99847 1.00624 -1.10290 3.07107 -0.89752 2.24891 2.80525 -0.33151 -1.64158 1.32848 0.94296 -2.37017 0.25701 -2.80343 -0.40862 2.64891 0.97827 -1.17464 3.05910 3.11545 0.96254 -1.08691 -1.07971 3.05055 1.00111 -0.99203 -3.07422 1.16453 1.11338 -0.96881 -3.01324 -3.08517 1.11582 -0.92861 2.57888 -0.42157 -0.56791 2.71483 0.53026 -2.69322 -2.75172 0.30799 2.81449 -0.33026 -0.19070 2.94774 -0.36189 2.86431 2.95931 -0.09767 -2.92394 0.16347 0.04548 3.13289 2.84279 -0.18671 -0.23030 3.02339 -0.02687 3.12221 3.11795 -0.01616 -2.98659 0.12001 0.07970 -3.09688 0.02097 -3.06738 3.04380 -0.04454 3.13598 0.02950 0.04986 -3.05662 0.11596 -3.07881 -3.03309 0.05533 -0.00972 3.12253 -3.11495 0.01730 3.12929 -0.00302 -0.04735 3.10354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000654 0.000072 0.009002 0.001847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.149530e-06 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 R44 R45 R46 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 23 5 41 7 8 11 9 10 13 11 14 15 17 9 25 26 10 27 28 29 30 31 32 12 15 16 33 34 35 17 19 18 20 36 21 22 37 23 38 22 39 24 40 42 24 43 1.8274 1.5349 1.0033 1.4855 1.4842 1.3845 1.4801 1.4813 1.4755 1.3836 1.4346 1.3586 1.3933 1.5383 1.099 1.1096 1.5406 1.1059 1.1007 1.1215 1.1057 1.1058 1.1206 1.4341 1.4809 1.4466 1.1044 1.119 1.1046 1.4387 1.4163 1.4549 1.389 1.097 1.4335 1.3883 1.0945 1.4007 1.0933 1.4403 1.0949 1.4031 1.094 1.0961 1.4157 1.0938 -DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 7 7 8 9 9 10 2 2 11 15 3 3 3 9 9 25 3 3 3 10 10 27 4 4 4 7 7 29 4 4 4 8 8 31 3 3 5 11 11 15 4 4 4 33 33 34 5 5 17 6 6 12 12 12 20 6 6 14 15 15 22 14 14 23 16 16 22 17 17 24 18 18 20 1 1 19 21 21 23 2 3 3 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 8 11 11 10 13 13 11 14 14 17 9 25 26 25 26 26 10 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 5 12 12 15 16 16 33 34 35 34 35 35 17 19 19 12 18 18 20 36 36 14 21 21 22 37 37 23 38 38 22 39 39 24 40 40 20 42 42 19 24 24 23 43 43 104.0098 112.0827 123.8919 121.9318 111.0251 112.7463 112.8493 113.5211 112.5227 126.6574 123.8458 110.6281 110.0723 107.7249 110.9448 108.4314 108.9513 109.2877 109.7221 108.7212 110.1433 111.0457 107.8912 110.0569 111.9716 108.7895 109.2914 108.9482 107.7093 110.8984 108.6403 111.7988 108.5674 109.0818 107.75 115.1197 122.7006 122.1788 121.9191 119.0785 118.5246 109.6003 113.4057 109.6078 108.0565 107.9601 108.0547 121.1198 116.6793 121.4234 130.2597 114.2423 115.3561 121.8101 117.9411 120.2487 126.959 116.0583 116.8166 122.3944 115.6262 121.6536 119.0808 119.2578 121.5866 119.1063 120.635 120.2573 121.9953 116.9761 120.9977 120.4671 119.7897 119.6722 119.3338 119.1342 121.5018 118.9354 120.7854 120.277 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 41 41 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 2 2 14 14 2 2 11 11 17 17 15 15 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 3 3 5 5 11 11 16 16 11 11 15 15 5 5 19 19 5 5 17 17 6 6 12 12 12 12 36 36 6 6 14 14 15 15 37 37 14 14 38 38 16 16 39 39 17 17 40 40 1 1 19 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 5 5 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 11 14 9 25 26 9 25 26 10 27 28 10 27 28 5 12 5 12 7 29 30 7 29 30 8 31 32 8 31 32 33 34 35 33 34 35 3 12 3 12 17 19 17 19 12 18 14 21 4 29 30 4 29 30 4 29 30 4 31 32 4 31 32 4 31 32 15 16 15 16 6 18 6 18 20 36 20 36 6 21 6 21 23 38 23 38 22 37 22 37 22 39 22 39 24 40 24 40 20 42 20 42 1 24 1 24 18 42 18 42 23 43 23 43 21 43 21 -85.1668 67.1316 -56.5448 -179.5152 61.8133 139.6843 16.7139 -101.9576 56.3098 -64.5566 177.6635 -139.5544 99.5792 -18.2007 143.9146 -36.4234 -18.318 161.344 -57.4856 64.2867 -176.7834 174.763 -63.4647 55.4652 58.5034 177.7461 -63.4751 -173.8012 -54.5585 64.2203 -175.5071 63.6521 -57.1918 57.7071 -63.1338 176.0223 -51.5008 128.8353 160.8619 -18.802 -93.9567 76.0821 53.9481 -136.0131 14.6745 -160.7314 -23.2644 151.8713 56.0283 -67.3244 175.2293 178.4907 55.138 -62.3083 -61.8986 174.7487 57.3024 -56.8447 -176.1312 66.7073 63.7648 -55.5217 -172.6831 -176.7793 63.9342 -53.2272 147.7083 -24.2412 -32.6533 155.3972 30.4049 -154.2307 -157.6027 17.7617 161.2101 -18.9254 -11.0143 168.8502 -20.8843 164.0122 169.5512 -5.5523 -167.4554 9.4498 2.551 179.4562 162.843 -10.6987 -13.2786 173.1797 -1.5208 178.9176 178.6178 -0.9439 -171.0893 6.9058 4.5565 -177.4484 1.2161 -175.7096 174.3736 -2.5521 179.709 1.7253 2.8787 -175.105 6.6629 -176.4078 -173.7738 3.1556 -0.5669 178.9016 -178.4824 0.9861 179.2965 -0.1748 -2.7159 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 323.6717999999998 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3.627776 3.627850 0.000000 6.999582 3.638022 2.355798 4.830901 2.446912 2.547598 3.133409 3.511302 4.035109 4.329017 1.362259 0.000000 10.446455 6.471981 4.220365 1.462209 6.526890 8.425906 3.772089 3.772115 2.410463 2.410311 5.500757 5.965967 0.000000 4.033885 2.405251 3.589078 6.314649 1.420407 2.480253 4.796249 4.040985 6.025877 5.457266 2.493932 3.086771 7.662182 0.000000 6.837003 4.261518 3.748163 6.336535 2.940448 1.291194 4.487447 4.864256 5.491626 5.797229 2.503726 1.511892 7.473291 3.021837 0.000000 8.309672 4.837823 2.832095 4.509830 3.797722 3.733135 3.198795 3.901272 3.571575 4.199746 2.484369 1.465103 5.369318 4.506754 2.520822 0.000000 4.532927 3.681247 4.397988 7.164555 2.478438 1.395225 5.547277 5.028914 6.712745 6.300697 3.102730 3.075881 8.436099 1.400099 2.384123 4.425093 0.000000 8.226631 5.578471 4.811367 7.125611 4.342311 2.357198 5.228745 6.044051 6.074603 6.774659 3.744027 2.534368 8.125884 4.487439 1.501393 2.831508 3.699688 0.000000 2.705468 2.788690 4.464930 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3.905631 5.416267 5.488770 6.269760 4.993811 5.690274 4.234197 3.786570 1.766839 0.000000 9.683210 5.380551 2.798038 2.121092 5.034778 6.331217 2.179742 3.324814 1.094840 2.714042 3.737614 3.784554 2.654250 6.193845 5.211441 2.958839 6.678219 5.627311 7.182311 3.748954 7.968772 5.034725 8.389510 8.737180 2.475231 3.079109 4.041012 4.101682 0.000000 10.305885 5.494515 3.382155 2.106271 5.558941 7.307339 2.137689 3.861608 1.097121 3.364835 4.501718 4.866887 2.651468 6.898799 6.247372 4.342238 7.588021 6.680692 7.791844 5.083941 8.946600 6.184011 9.114265 9.631263 2.475176 2.432512 4.139817 4.882800 1.758276 0.000000 8.131710 5.091236 3.386995 2.112873 5.171407 7.332113 3.868998 2.144373 3.369048 1.096677 4.504172 5.285548 2.651295 6.023592 6.707781 5.223076 6.946788 7.759368 6.309345 6.451835 7.940061 7.632294 7.391123 8.139475 4.897744 4.138262 2.442800 2.478842 3.713795 4.198974 0.000000 8.307856 5.100636 2.765491 2.122108 4.741253 6.313303 3.296552 2.161521 2.695816 1.098291 3.701693 4.075291 2.670732 5.577932 5.512670 3.693736 6.205937 6.379564 6.205943 4.835064 7.260907 6.093998 7.259626 7.732308 4.088512 4.008656 3.068342 2.440816 2.533819 3.702144 1.769104 0.000000 10.518107 6.879802 4.837426 2.112336 7.032441 9.080716 4.578312 4.078023 3.369428 2.667309 6.130333 6.708857 1.095659 8.094558 8.216735 6.217415 8.949159 8.978291 8.552377 7.204606 10.067636 8.537701 9.714227 10.415330 5.473110 4.784784 4.274595 4.741174 3.675867 3.646167 2.435564 3.031306 0.000000 10.710127 6.931514 4.463625 2.134105 6.768709 8.323857 4.131225 4.130170 2.705007 2.703371 5.609646 5.841487 1.096126 7.818528 7.313052 5.030236 8.435871 7.848699 8.528921 5.822115 9.592069 7.219605 9.668738 10.153904 4.783794 4.697071 4.701279 4.769043 2.481630 3.052324 3.042624 2.496219 1.776890 0.000000 11.289606 7.012141 4.837118 2.112492 7.156702 9.070971 4.077514 4.578674 2.666468 3.369468 6.129777 6.573118 1.095649 8.382763 8.061403 5.923269 9.164059 8.604550 9.051243 6.725818 10.414250 8.028073 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6.207078 7.198104 8.474514 8.232117 7.567166 8.611000 4.914169 4.053481 2.472560 2.538268 3.773545 4.210459 0.000000 7.963736 4.877783 2.767212 2.163994 4.323247 6.822938 3.324478 2.181304 2.757667 1.120649 3.751681 4.644192 2.793509 5.417883 6.080125 4.538820 6.559421 7.063894 5.741124 5.807669 7.782686 6.964920 7.086766 8.021981 4.139908 3.984597 3.100758 2.484888 2.611184 3.770609 1.798425 0.000000 10.669795 6.839726 4.878923 2.118992 6.836973 9.386591 4.586903 4.090129 3.409564 2.700082 6.214673 7.133246 1.104380 8.135385 8.555113 6.873383 9.256883 9.374973 8.495387 7.941218 10.549649 9.125973 9.876506 10.837458 5.516570 4.699965 4.243258 4.796065 3.803834 3.661498 2.423631 3.140464 0.000000 10.636385 7.068079 4.603888 2.177379 6.687324 8.900735 4.242529 4.253413 2.808031 2.806595 5.823750 6.445973 1.118957 7.900232 7.916703 5.874956 8.902621 8.581535 8.371194 6.815606 10.216263 8.128732 9.729135 10.594391 4.940072 4.738907 4.780634 4.940608 2.670863 3.109280 3.092991 2.673805 1.799382 0.000000 11.535464 7.214195 4.883733 2.119245 7.133717 9.268351 4.084784 4.601801 2.693664 3.412196 6.225030 6.872657 1.104590 8.486658 8.260830 6.369196 9.405440 8.833545 9.109561 7.206841 10.786114 8.394295 10.504685 11.288533 4.785299 4.210422 4.760557 5.529460 3.124305 2.425483 3.659940 3.805901 1.786642 1.799530 0.000000 8.342480 5.103624 2.697684 4.157983 3.977103 4.697326 2.780284 3.896271 3.071988 4.083683 2.697182 2.187015 5.082833 4.761458 3.496211 1.096987 5.131573 3.920057 5.759944 2.160531 6.438864 3.441995 6.893596 7.215576 2.407539 3.862100 4.756473 4.282751 2.409954 3.770835 5.167422 3.671378 5.988590 4.868267 5.523419 0.000000 8.451308 5.934582 5.741446 8.298756 5.125892 2.507295 5.941377 7.102123 7.176979 8.146872 4.650489 3.457352 9.563343 4.948633 2.166072 3.917211 3.878620 1.094486 6.248555 3.458825 4.584448 2.172611 6.650002 5.955757 5.117299 6.366493 7.476858 7.211656 7.050581 7.590587 9.131850 8.089158 10.392880 9.652381 9.851686 5.013434 0.000000 2.944652 3.148325 4.448535 6.536452 2.621775 4.693751 5.923730 4.144222 6.734006 5.241396 3.799147 4.718441 7.696651 2.171360 5.117275 5.820079 3.471688 6.550950 1.093321 7.033624 3.919394 7.359728 2.182144 3.453356 6.377969 6.262576 4.563932 3.130795 6.773558 7.783049 5.462255 5.160737 7.824002 7.820444 8.616556 5.865867 7.091429 0.000000 10.032209 6.983538 4.902988 6.237214 5.875997 5.297313 4.558813 6.263361 4.876899 6.472836 4.630027 3.472057 6.999974 6.377020 3.988863 2.162848 6.208205 3.441561 7.539535 1.094854 7.359101 2.205073 8.441058 8.390586 3.671323 5.463423 6.984311 6.695562 4.225478 5.108702 7.572074 6.094447 8.029042 6.729855 7.150741 2.499577 4.359964 7.899068 0.000000 4.982317 5.293119 6.671283 9.539303 4.639163 2.560306 7.668417 7.419807 8.972739 8.754842 5.312855 4.968576 10.906575 3.427873 3.859777 6.159823 2.162072 4.562216 3.920965 6.532772 1.093963 5.842533 3.430320 2.178600 7.387463 7.994133 7.734939 6.926896 8.924833 9.758965 9.421251 8.677833 11.418398 11.025769 11.537648 6.976107 4.255887 5.012980 7.553181 0.000000 5.966077 1.003293 3.372640 5.807280 2.026848 3.489557 4.241178 3.682759 5.626071 5.215986 2.788856 3.689700 7.268327 2.667877 3.773977 5.015410 3.148556 5.012946 3.533444 6.011531 4.189932 5.980367 4.500362 4.778028 4.500624 4.035681 3.425815 3.569569 6.126794 6.336314 5.713664 5.713855 7.595831 7.787278 7.806011 5.425822 5.412993 3.804743 7.015186 4.866370 0.000000 10.139669 7.268778 6.037969 7.996172 6.299082 4.497544 5.810273 7.512090 6.638753 8.147342 5.331753 3.947796 9.003807 6.469500 3.478681 3.428521 5.759513 2.154282 7.769124 2.199743 6.670106 1.096078 8.394513 7.934364 4.783288 6.441058 8.040139 7.844472 6.277489 6.836899 9.235075 7.945390 9.988079 8.923422 9.129752 4.345229 2.507689 8.420626 2.535129 6.504869 6.961154 0.000000 2.930238 5.880157 7.611050 10.286748 5.332459 4.569530 8.885819 7.933770 10.040376 9.207912 6.380704 6.451148 11.576509 3.922852 5.762221 7.667482 3.472357 6.750213 3.443588 8.319264 2.176218 7.925870 2.182193 1.093793 8.870513 9.216715 8.263919 7.142632 9.977266 10.974696 9.642852 9.065612 11.895767 11.654655 12.375014 8.237524 6.645749 4.353012 9.296508 2.526340 5.754277 8.697378 0.000000 0.3038187 0.1450594 0.1059658 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= 270 270 270 270 270 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 17391 NPrTT= 88131 LenC2= 14888 LenP2D= 46741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.77D-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= 270 270 270 270 270 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1449.62670223497 -1449.75949512496 -0.132792889997 -1449.78517561399 -0.025680489029 -1449.03607450889 0.749101105099 -1449.98456972644 -0.948495217543 -1450.02787177482 -0.043302048383 -1450.05805210443 -0.030180329610 -1450.05964377185 -0.001591667421 -1450.05989100344 -0.000247231590 -1450.05991362399 -0.000022620553 -1450.05989783021 0.000015793785 -1450.05989756801 0.000000262199 -1450.05989844822 -0.000000880213 -1450.05989860704 -0.000000158819 -1450.05989869381 -0.000000086769 -1450.05989870836 -0.000000014554 -1450.05989870883 -0.000000000470 -1450.05989870890 -0.000000000065 -1450.05989870894 -0.000000000042 -1450.05989871 19 1.445484067920e+03 -7.774402914220e+03 2.690963668328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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. -1.78450585e+00 -1.47963429e-01 2.81499501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 7 7 7 7 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 1 1 1 1 1 1 0.024140659 -0.039558227 -0.003493404 -0.002172590 -0.025453447 0.000461322 -0.021379194 -0.006983327 -0.001338739 -0.001217125 -0.005642499 0.003185422 0.007324738 0.029841312 -0.021943480 0.025307938 0.002395236 0.002621163 -0.005174802 0.003253085 -0.005820328 0.003838924 -0.006764454 0.005346403 -0.002418021 -0.006954826 0.015073679 0.003702349 -0.005106962 0.005590853 0.000668582 -0.012892238 -0.000806231 0.018742991 0.044972236 -0.007226670 -0.004732548 -0.008879195 0.005196378 0.019765673 -0.030584208 -0.004344713 -0.043444789 0.032952966 0.006530638 0.012176633 -0.039893376 -0.001310123 0.003514793 0.014726271 0.000509428 0.030208262 -0.030052914 0.009197952 -0.015850929 -0.010090672 0.005014281 -0.009614486 0.031334492 -0.002483785 0.002541689 0.001590716 -0.002863348 -0.027725826 0.017563180 -0.007116694 -0.020374857 0.024860465 0.005195882 0.014276022 0.008228655 -0.009213264 0.004222925 0.005631958 -0.002384370 -0.003480906 -0.008394907 0.005820431 -0.001283514 -0.008908695 0.003580231 0.005027402 0.003001005 -0.001618510 0.002081797 0.012622034 -0.008639707 -0.006530413 -0.001647044 0.003138241 -0.002226695 -0.005862563 -0.001595448 0.001576310 0.010151855 -0.010563180 0.001009781 -0.005267555 -0.003215715 -0.002842668 0.009766970 -0.010876084 -0.003902694 0.001888809 0.004542927 -0.004702671 -0.009556658 -0.000423803 0.008149517 0.000435459 0.001874342 -0.003127622 -0.001511743 0.003066904 -0.007051304 0.001923143 -0.003108050 -0.003027947 0.005015606 0.001685795 -0.000558792 0.000175380 0.024411140 -0.000733560 0.008855453 0.000175137 0.005296965 -0.001180776 -0.001832903 0.044972236 0.013381148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1450.10325407259 -1450.10338200755 -0.000127934961 -1450.10332690101 0.000055106540 -1450.10338864119 -0.000061740177 -1450.10339073171 -0.000002090522 -1450.10341571923 -0.000024987519 -1450.10341622053 -0.000000501298 -1450.10341567277 0.000000547751 -1450.10341651218 -0.000000839409 -1450.10341664616 -0.000000133979 -1450.10341665368 -0.000000007517 -1450.10341665401 -0.000000000327 -1450.10341665411 -0.000000000106 -1450.10341665406 0.000000000052 -1450.10341665 14 1.443957444319e+03 -7.703857475532e+03 2.656559385571e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 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. (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 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22403 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0.51076 0.24452 0.50958 0.24397 0.51035 0.24519 0.50944 0.30424 0.51400 0.26394 0.51381 0.26320 0.50932 0.30034 0.51263 0.25958 0.50886 0.29911 0.51270 0.26134 0.51581 0.23570 0.51172 0.22611 0.50924 0.22080 0.51576 0.25459 0.51104 0.22363 0.48264 0.16442 0.51558 0.25559 0.51164 0.23198 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 40 41 42 43 Cl O N N N N 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 H H H H H H -0.068525 -0.411205 -0.144476 -0.061712 -0.256111 -0.062935 -0.413736 -0.357206 -0.370161 -0.385072 0.312666 0.158585 -0.612801 0.305008 -0.047015 -0.337584 0.000943 -0.330644 -0.333965 -0.283968 -0.326246 -0.224524 -0.115017 -0.217560 0.266398 0.244727 0.246449 0.244463 0.186319 0.222058 0.222984 0.190340 0.227788 0.192033 0.225959 0.248494 0.262164 0.269958 0.229648 0.265327 0.352946 0.228830 0.256377 0.00000 -2.35809521e+00 -6.61702248e-04 1.26085448e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9937 -0.0017 0.3205 6.0022 -138.5659 -147.6292 -149.3566 6.3723 7.9294 1.3570 6.6180 -2.4453 -4.1727 6.3723 7.9294 1.3570 -128.3153 91.3891 86.2077 -65.8845 50.1415 21.4173 -31.5142 17.1000 11.1749 -17.7068 -8089.8836 -3697.7293 -748.5732 341.6412 409.6868 122.1120 -214.1586 313.9604 -284.4015 -2143.9907 -1627.1182 -834.4938 -99.2632 170.3390 24.9927 0 -1450.1034167 6.647E-9 1.653E-4 4.9203372,-1.8180156,-3.1023217,4.7376596,5.8952915,1.0088948 C01 [X(C18H19Cl1N4O1)] -2.3580952 -0.0006617 0.1260854 @ -0.000154166 0.000296803 0.000155236 -0.000232414 -0.000425499 0.000575370 -0.000237030 -0.000071390 -0.000053185 -0.000031151 -0.000001582 -0.000105485 0.000746893 0.000717003 -0.000399083 -0.000287374 0.000089198 0.000057331 -0.000007488 -0.000022517 -0.000048122 -0.000014910 0.000129180 0.000009586 0.000039451 -0.000070198 0.000133695 -0.000067697 0.000018858 0.000127158 0.000057176 -0.000067727 -0.000075946 -0.000216825 0.000030459 -0.000212007 0.000111977 0.000033151 0.000098348 -0.000489516 -0.000293914 0.000016739 0.000237142 -0.000035903 0.000318259 0.000008586 -0.000138540 0.000107206 0.000294091 -0.000145340 -0.000192901 0.000002298 0.000025223 -0.000126463 0.000064031 0.000156341 0.000036190 -0.000045456 0.000065182 -0.000025495 -0.000087818 0.000130790 0.000090963 0.000032470 0.000048775 0.000020005 0.000198973 -0.000522276 -0.000299325 -0.000046827 0.000138176 0.000066482 0.000020470 0.000019311 0.000006535 0.000001422 -0.000001755 0.000015061 0.000041952 -0.000037145 0.000017706 -0.000011005 -0.000029339 -0.000030710 0.000002109 0.000044512 -0.000062480 -0.000026538 0.000000217 -0.000014234 0.000008228 -0.000015776 0.000001297 0.000013487 0.000013589 -0.000087369 -0.000014201 -0.000024487 -0.000015359 -0.000009197 0.000010663 -0.000051081 -0.000020536 -0.000009340 0.000000112 -0.000010730 -0.000033185 0.000005282 0.000032476 -0.000008690 0.000035087 -0.000010960 -0.000017569 -0.000011009 0.000008504 0.000027832 0.000002008 0.000026462 -0.000022027 -0.000017850 0.000082375 0.000024375 -0.000061740 -0.000036070 -0.000001552 -0.000004656 0.000027335 -0.000023886 -0.000001158 323.6717999999998 AuxInfo=1/0/N:13,20,22,16,18,24,21,9,10,7,8,19,23,12,15,17,14,11,1,6,4,3,5,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3;s3;s4s7;s4s8;s3s5;s11;s4;s5;s6s12;s12;s6s14;s15;s14;s16;s17;s18s20;s1s19;s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s16;s18;s19;s20;s21;s2;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000036727 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H19ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.6717999999998 0 1 AuxInfo=1/0/N:13,20,22,16,18,24,21,9,10,7,8,19,23,12,15,17,14,11,1,6,4,3,5,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3;s3;s4s7;s4s8;s3s5;s11;s4;s5;s6s12;s12;s6s14;s15;s14;s16;s17;s18s20;s1s19;s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s16;s18;s19;s20;s21;s2;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30263.inp" -scrdir="/scratch/" chk=000036727-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 000036727 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 35 16 14 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 2 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 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 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| 0.000632 0.000167 0.042044 0.012142 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.248828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.2372683398 286 664 286 90 90 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 43 43 43 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 0 0 0 0 323.6717999999998 AuxInfo=1/0/N:13,20,22,16,18,24,21,9,10,7,8,19,23,12,15,17,14,11,1,6,4,3,5,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3;s3;s4s7;s4s8;s3s5;s11;s4;s5;s6s12;s12;s6s14;s15;s14;s16;s17;s18s20;s1s19;s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s16;s18;s19;s20;s21;s2;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.631003 0.000000 7.298855 2.834121 0.000000 9.470739 5.152590 2.882139 0.000000 5.207083 1.534897 2.336170 5.047181 0.000000 6.053038 3.910052 4.518589 7.380060 3.049606 0.000000 8.757910 3.919903 1.485455 2.473634 3.664384 5.290830 0.000000 7.087723 2.855532 1.484235 2.489100 2.785763 5.573992 2.463183 0.000000 9.628003 5.149976 2.486595 1.480090 4.820363 6.625562 1.538335 2.909544 0.000000 8.144026 4.394126 2.467174 1.481268 4.185392 6.842358 2.880811 1.540588 2.440901 0.000000 6.422381 2.442414 1.384516 4.249451 1.383616 3.177506 2.533206 2.508704 3.708612 3.677423 0.000000 6.995666 3.635074 2.473657 5.109326 2.466696 2.576726 3.083504 3.820039 4.207759 4.755596 1.434119 0.000000 10.587750 6.579706 4.289980 1.475530 6.429928 8.751767 3.808304 3.819826 2.461032 2.463485 5.621928 6.383444 0.000000 4.113430 2.470032 3.690376 6.404791 1.434638 2.534025 4.999592 4.121720 6.139843 5.444406 2.518486 3.029265 7.741394 0.000000 6.917470 4.052020 3.768984 6.502426 3.032930 1.358621 4.315643 5.048828 5.575220 6.144541 2.548653 1.480920 7.816807 3.049812 0.000000 8.134702 4.881140 2.931492 4.916946 3.731213 3.798392 3.058608 4.315204 3.770357 4.822318 2.483092 1.446567 5.980788 4.355298 2.516284 0.000000 4.674996 3.379281 4.531664 7.387294 2.502271 1.393277 5.616148 5.268251 6.885805 6.597942 3.188306 3.105555 8.755672 1.438660 2.428096 4.444478 0.000000 8.206176 5.389811 4.804965 7.296342 4.457376 2.363396 4.988612 6.206477 6.156836 7.160758 3.779525 2.480941 8.528230 4.479284 1.454860 2.823437 3.668881 0.000000 2.794583 3.133070 4.585242 7.009453 2.426654 3.799377 6.013846 4.615437 6.990821 5.832218 3.639385 4.305703 8.252742 1.416287 4.414454 5.517909 2.490020 5.817711 0.000000 9.139066 6.037351 4.229299 6.010689 4.932727 4.218331 4.069882 5.653362 4.704544 6.102033 3.746346 2.477928 6.969283 5.385731 2.898220 1.389010 5.155915 2.455559 6.606997 0.000000 4.108666 4.464716 5.918734 8.744051 3.762618 2.398134 7.044148 6.533981 8.297236 7.863784 4.592657 4.475974 10.096433 2.446550 3.636147 5.740792 1.433540 4.639685 2.827228 6.330984 0.000000 9.190835 6.228665 5.000267 7.106175 5.218580 3.644513 4.906180 6.464847 5.814145 7.156464 4.244474 2.852451 8.182491 5.439274 2.491658 2.439287 4.840395 1.388344 6.745287 1.440302 5.867283 0.000000 1.827445 4.299011 5.935293 8.407713 3.704034 4.228589 7.334065 6.014425 8.351494 7.221612 4.885693 5.328007 9.642431 2.428255 5.124976 6.547055 2.847688 6.412167 1.400744 7.491760 2.427919 7.447787 0.000000 2.804069 4.858393 6.517289 9.201597 4.242419 3.701870 7.797617 6.860878 8.949394 8.144849 5.293030 5.423373 10.500978 2.829256 4.834472 6.670105 2.480937 5.937143 2.457356 7.400284 1.403063 7.093246 1.415686 0.000000 9.076764 4.376246 2.129526 3.433231 3.941743 4.884540 1.098977 3.414051 2.186983 3.878962 2.656208 2.663912 4.634439 5.119727 3.753536 2.414836 5.466919 4.160431 6.292385 3.171596 6.894974 3.941079 7.525011 7.804902 0.000000 9.091584 3.810849 2.107435 2.721529 3.989592 5.674408 1.109561 2.702916 2.162619 3.262276 3.110749 3.809920 4.064500 5.374183 4.842135 4.008565 5.981969 5.522469 6.372690 4.930437 7.385325 5.577406 7.683557 8.138687 1.797471 0.000000 7.442332 2.673479 2.129250 2.779243 3.178955 5.935121 2.753836 1.105873 3.335733 2.183980 3.094836 4.440503 4.112787 4.539565 5.514139 5.058673 5.637188 6.661361 5.030282 6.331561 6.874221 7.015069 6.391136 7.209047 3.747359 2.524353 0.000000 6.064461 2.612089 2.112664 3.446985 2.395931 5.386251 3.404389 1.100744 3.895903 2.191577 2.596939 3.957584 4.643592 3.514404 5.071634 4.637984 4.822856 6.366323 3.734415 6.018656 5.958332 6.761584 5.121487 6.097697 4.227688 3.703174 1.783962 0.000000 9.581710 5.623791 2.798949 2.165793 4.992573 6.602917 2.182727 3.366537 1.121535 2.766973 3.797863 4.053400 2.787632 6.173793 5.475036 3.320614 6.880947 5.979044 6.999965 4.204477 8.261977 5.478864 8.319746 8.902977 2.495953 3.090943 4.058883 4.164568 0.000000 10.676325 5.965514 3.432774 2.113655 5.749257 7.325351 2.166505 3.891463 1.105721 3.391688 4.596816 4.945591 2.669243 7.079493 6.213249 4.382865 7.722538 6.605312 8.002681 5.073205 9.150701 6.137472 9.353036 9.884865 2.528762 2.463072 4.123727 4.928415 1.798584 0.000000 8.283778 4.825135 3.416203 2.112851 4.826124 7.670660 3.869505 2.163614 3.390631 1.105835 4.561518 5.744358 2.662969 6.028191 7.086670 5.901539 7.285840 8.173030 6.207078 7.198103 8.474514 8.232116 7.567166 8.611000 4.914168 4.053480 2.472560 2.538268 3.773545 4.210459 0.000000 7.963736 4.877783 2.767212 2.163994 4.323247 6.822938 3.324478 2.181303 2.757667 1.120648 3.751681 4.644191 2.793509 5.417882 6.080125 4.538820 6.559422 7.063894 5.741124 5.807669 7.782686 6.964920 7.086766 8.021980 4.139908 3.984597 3.100757 2.484888 2.611184 3.770609 1.798424 0.000000 10.669795 6.839726 4.878924 2.118992 6.836973 9.386591 4.586904 4.090129 3.409565 2.700083 6.214673 7.133246 1.104381 8.135385 8.555113 6.873383 9.256884 9.374973 8.495387 7.941218 10.549649 9.125974 9.876507 10.837458 5.516571 4.699965 4.243258 4.796065 3.803835 3.661498 2.423631 3.140465 0.000000 10.636386 7.068079 4.603888 2.177380 6.687324 8.900735 4.242529 4.253414 2.808030 2.806595 5.823750 6.445972 1.118957 7.900232 7.916704 5.874956 8.902622 8.581536 8.371194 6.815606 10.216264 8.128733 9.729135 10.594391 4.940072 4.738907 4.780635 4.940608 2.670863 3.109280 3.092991 2.673805 1.799382 0.000000 11.535464 7.214195 4.883733 2.119245 7.133717 9.268351 4.084784 4.601801 2.693664 3.412195 6.225030 6.872657 1.104589 8.486657 8.260830 6.369196 9.405441 8.833545 9.109560 7.206841 10.786114 8.394295 10.504685 11.288533 4.785300 4.210422 4.760556 5.529459 3.124305 2.425483 3.659940 3.805900 1.786641 1.799530 0.000000 8.342481 5.103623 2.697684 4.157984 3.977103 4.697326 2.780283 3.896271 3.071988 4.083683 2.697181 2.187015 5.082832 4.761458 3.496212 1.096987 5.131574 3.920057 5.759944 2.160530 6.438865 3.441995 6.893597 7.215577 2.407539 3.862100 4.756473 4.282751 2.409953 3.770835 5.167422 3.671378 5.988590 4.868267 5.523418 0.000000 8.451307 5.934581 5.741446 8.298756 5.125892 2.507295 5.941376 7.102122 7.176979 8.146872 4.650489 3.457352 9.563343 4.948633 2.166072 3.917211 3.878620 1.094486 6.248554 3.458825 4.584448 2.172611 6.650002 5.955757 5.117299 6.366493 7.476858 7.211656 7.050582 7.590587 9.131850 8.089158 10.392880 9.652381 9.851686 5.013434 0.000000 2.944652 3.148324 4.448534 6.536452 2.621775 4.693751 5.923730 4.144222 6.734006 5.241396 3.799148 4.718441 7.696651 2.171360 5.117275 5.820079 3.471688 6.550950 1.093321 7.033624 3.919394 7.359728 2.182144 3.453356 6.377969 6.262576 4.563933 3.130795 6.773558 7.783049 5.462255 5.160737 7.824002 7.820445 8.616556 5.865867 7.091428 0.000000 10.032209 6.983537 4.902988 6.237215 5.875996 5.297313 4.558813 6.263361 4.876899 6.472836 4.630026 3.472056 6.999974 6.377019 3.988863 2.162849 6.208205 3.441561 7.539535 1.094854 7.359102 2.205073 8.441058 8.390586 3.671323 5.463423 6.984312 6.695562 4.225478 5.108702 7.572074 6.094447 8.029042 6.729855 7.150741 2.499577 4.359963 7.899069 0.000000 4.982316 5.293118 6.671282 9.539303 4.639163 2.560306 7.668417 7.419806 8.972739 8.754841 5.312855 4.968576 10.906575 3.427872 3.859777 6.159823 2.162071 4.562216 3.920965 6.532772 1.093962 5.842533 3.430319 2.178599 7.387463 7.994133 7.734939 6.926896 8.924833 9.758965 9.421250 8.677833 11.418398 11.025769 11.537648 6.976107 4.255887 5.012979 7.553181 0.000000 5.966077 1.003293 3.372641 5.807280 2.026849 3.489558 4.241179 3.682760 5.626072 5.215987 2.788857 3.689701 7.268327 2.667877 3.773977 5.015410 3.148557 5.012947 3.533444 6.011531 4.189932 5.980368 4.500362 4.778028 4.500624 4.035681 3.425815 3.569569 6.126795 6.336314 5.713664 5.713855 7.595831 7.787279 7.806011 5.425823 5.412994 3.804743 7.015186 4.866369 0.000000 10.139670 7.268778 6.037969 7.996172 6.299082 4.497544 5.810273 7.512090 6.638754 8.147342 5.331753 3.947796 9.003808 6.469500 3.478682 3.428521 5.759513 2.154282 7.769124 2.199744 6.670107 1.096078 8.394513 7.934364 4.783288 6.441058 8.040140 7.844472 6.277489 6.836899 9.235075 7.945390 9.988079 8.923423 9.129753 4.345230 2.507689 8.420626 2.535129 6.504870 6.961155 0.000000 2.930238 5.880157 7.611050 10.286748 5.332459 4.569530 8.885819 7.933770 10.040376 9.207912 6.380704 6.451148 11.576509 3.922852 5.762220 7.667481 3.472356 6.750213 3.443588 8.319263 2.176218 7.925870 2.182193 1.093793 8.870513 9.216715 8.263919 7.142633 9.977266 10.974696 9.642852 9.065612 11.895767 11.654656 12.375013 8.237525 6.645749 4.353012 9.296508 2.526340 5.754277 8.697378 0.000000 C18H19ClN4O 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 0 0 0 0 323.6717999999998 AuxInfo=1/0/N:13,20,22,16,18,24,21,9,10,7,8,19,23,12,15,17,14,11,1,6,4,3,5,2/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:43ClONNNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;;s3;s3;s4s7;s4s8;s3s5;s11;s4;s5;s6s12;s12;s6s14;s15;s14;s16;s17;s18s20;s1s19;s21s23;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s16;s18;s19;s20;s21;s2;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3038187 0.1450594 0.1059658 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= 17391 NPrTT= 88131 LenC2= 14888 LenP2D= 46741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.77D-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= 270 270 270 270 270 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1449.73179527642 -1449.80393554148 -0.072140265059 -1449.63750888136 0.166426660117 -1449.63645192060 0.001056960764 -1450.07926082104 -0.442808900444 -1450.08449537070 -0.005234549660 -1450.10233968876 -0.017844318057 -1450.10314312901 -0.000803440250 -1450.10332965795 -0.000186528936 -1450.10336599054 -0.000036332593 -1450.10336968372 -0.000003693184 -1450.10337454837 -0.000004864644 -1450.10337380490 0.000000743464 -1450.10337487332 -0.000001068417 -1450.10337507068 -0.000000197355 -1450.10337533037 -0.000000259695 -1450.10337534835 -0.000000017982 -1450.10337534900 -0.000000000649 -1450.10337534910 -0.000000000093 -1450.10337534910 -0.000000000004 -1450.10337535 20 1.443957870729e+03 -7.703858636860e+03 2.656560122442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854034976. 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 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 1.62D+03 3.04D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 4.69D+02 3.18D+00. 129 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 1.52D+00 1.70D-01. 129 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.25D-03 4.97D-03. 97 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 3.37D-07 3.33D-05. 13 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 3.01D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 4.21D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 629 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.138 -25.314 312.119 8.540 -5.268 147.424 766.247 -20.513 715.216 31.312 -27.254 283.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5479.200S Thu May 4 22:22:03 2017 -100.69650 -18.80165 -14.07856 -14.05499 -14.00666 -13.97567 -10.00866 -9.96035 -9.95102 -9.94948 -9.94887 -9.94351 -9.94064 -9.93982 -9.93623 -9.92434 -9.92431 -9.91883 -9.91750 -9.91386 -9.90978 -9.90688 -9.90594 -9.89994 -9.17549 -7.00122 -6.98752 -6.98725 -0.97873 -0.90429 -0.85949 -0.84795 -0.81471 -0.79960 -0.77271 -0.74391 -0.71756 -0.71439 -0.68250 -0.68118 -0.67221 -0.63374 -0.62282 -0.60431 -0.58554 -0.56566 -0.54639 -0.54239 -0.53530 -0.50855 -0.49940 -0.47828 -0.47131 -0.44981 -0.44103 -0.43688 -0.43186 -0.43027 -0.42506 -0.41356 -0.40657 -0.40523 -0.39434 -0.39040 -0.38692 -0.37607 -0.37333 -0.35468 -0.35261 -0.34698 -0.34290 -0.34077 -0.33327 -0.33013 -0.32753 -0.31997 -0.31802 -0.30895 -0.30122 -0.28858 -0.26693 -0.26334 -0.25813 -0.23933 -0.22700 -0.22368 -0.21505 -0.19037 -0.18076 -0.15993 -0.10282 -0.06829 -0.04264 -0.02819 -0.01009 0.00029 0.01938 0.04277 0.05777 0.06670 0.07687 0.07794 0.08904 0.09952 0.10341 0.10967 0.11336 0.11684 0.12440 0.12773 0.12917 0.13200 0.13792 0.14470 0.15355 0.15662 0.15827 0.16078 0.16167 0.16839 0.17839 0.18194 0.18500 0.19630 0.19697 0.20301 0.20415 0.21431 0.21969 0.22201 0.22587 0.23384 0.23869 0.24505 0.26004 0.26376 0.26534 0.27336 0.28242 0.28881 0.29511 0.29907 0.30250 0.30523 0.31523 0.32280 0.32733 0.32944 0.33329 0.33552 0.34285 0.34721 0.34884 0.35275 0.36092 0.36237 0.36566 0.37390 0.37728 0.38321 0.38688 0.39144 0.39841 0.40174 0.40308 0.40906 0.40954 0.42018 0.42397 0.42917 0.43383 0.44300 0.45376 0.45719 0.46930 0.47210 0.48793 0.50231 0.50863 0.51152 0.52185 0.52636 0.53326 0.54338 0.55961 0.56510 0.58541 0.59809 0.60123 0.60278 0.61354 0.62024 0.63017 0.63868 0.64887 0.65652 0.67095 0.67673 0.68916 0.69662 0.70697 0.71219 0.73306 0.76458 0.77179 0.78191 0.79222 0.80248 0.81689 0.83183 0.84409 0.84692 0.86915 0.87467 0.88237 0.90260 0.91155 0.92118 0.93134 0.93476 0.94896 0.96298 0.96962 0.97419 0.98628 0.99881 1.00785 1.01742 1.03244 1.04794 1.05527 1.06721 1.09177 1.10305 1.10784 1.13417 1.13765 1.14908 1.15183 1.16883 1.18424 1.18994 1.20065 1.21000 1.21621 1.23093 1.25001 1.28173 1.30634 1.34726 1.41341 1.45209 1.48965 1.50057 1.51049 1.53072 1.57421 1.68730 5.88246 5.91327 5.91711 8.81696 22.27457 22.34730 22.48427 22.50872 22.54006 22.55757 22.56179 22.56837 22.58078 22.60558 22.62608 22.64989 22.66629 22.68124 22.68824 22.70985 22.76687 22.77698 31.48699 31.50967 31.55608 31.59608 41.47010 217.71930 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 40 41 42 43 Cl O N N N N 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 H H H H H H -0.068466 -0.411218 -0.144686 -0.061779 -0.256017 -0.063013 -0.413671 -0.357205 -0.369977 -0.385041 0.313282 0.158147 -0.612843 0.304598 -0.046531 -0.337342 0.000840 -0.330741 -0.333836 -0.283942 -0.326185 -0.224528 -0.115192 -0.217510 0.266313 0.244716 0.246456 0.244431 0.186251 0.222018 0.222992 0.190290 0.227804 0.192049 0.225963 0.248399 0.262173 0.269959 0.229623 0.265306 0.352924 0.228824 0.256366 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 Cl O N N N N C C C C C C C C C C C C C C C C C C -0.068466 -0.058294 -0.144686 -0.061779 -0.256017 -0.063013 0.097358 0.133682 0.038292 0.028241 0.313282 0.158147 0.032973 0.304598 -0.046531 -0.088943 0.000840 -0.068568 -0.063876 -0.054319 -0.060879 0.004296 -0.115192 0.038856 0.00000 -2.35882435e+00 -1.05023444e-01 -3.85211880e-02 3.80137952e+02 -2.53139374e+01 3.12118954e+02 8.54000961e+00 -5.26809382e+00 1.47423795e+02 -8.4574 -6.2339 -0.0006 0.0005 0.0014 4.3904 29.3523 39.4373 51.4229 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2214 39.4215 51.4194 73.8940 85.0728 100.4302 128.5577 137.4705 158.8425 173.3841 207.0295 223.5165 232.6188 247.7328 263.1191 279.6095 284.7866 291.7778 314.5698 326.2031 335.0608 340.9600 368.0726 376.3607 418.1584 444.1409 448.3058 457.4394 473.1831 493.2190 512.0570 538.6092 558.4972 583.6961 606.9502 616.3165 639.6754 651.9601 682.5142 700.5177 721.9654 744.3238 746.9017 761.3735 777.9552 827.1153 835.9562 848.3353 854.5386 859.6254 877.0750 914.9225 940.8738 958.4329 960.1754 981.9146 1002.3858 1011.1926 1022.5153 1046.5010 1060.4157 1067.2832 1074.8285 1091.9093 1108.2215 1123.4953 1131.7072 1147.2450 1149.5157 1157.1504 1190.1425 1194.1083 1201.9101 1216.2118 1224.3338 1234.8615 1246.4939 1269.8295 1282.5950 1288.5259 1323.3479 1333.9032 1347.2688 1357.3971 1359.7418 1370.9507 1380.7005 1386.6152 1427.0848 1432.5051 1438.4621 1448.4354 1451.5246 1455.0878 1456.0380 1463.8379 1475.2638 1482.0490 1489.2445 1513.1383 1524.2582 1537.9497 1581.6827 1609.3311 2840.2098 2851.6842 2872.2132 2973.1138 3010.1563 3024.6827 3034.4702 3038.1779 3082.2116 3104.4928 3109.0739 3115.8852 3131.5516 3155.5556 3156.4642 3169.0994 3170.7306 3177.5330 3398.4801 5.1010 6.7255 4.2082 3.8317 4.0162 5.4293 5.9884 4.9051 3.8333 3.5906 4.8787 3.9349 1.3395 3.3294 3.3781 2.2204 3.4524 3.0735 2.3153 2.7901 4.2981 4.2981 2.9001 4.6639 2.7731 5.1568 3.9209 4.1044 2.6971 4.3513 4.5433 4.0431 4.2571 5.0347 5.0753 3.9030 4.4695 6.5228 5.8644 5.2506 4.6556 4.0662 4.0197 1.4152 3.9213 1.5172 1.6289 4.2356 1.7361 4.1732 1.4465 4.1270 2.4482 1.3391 1.3325 1.3197 2.4426 2.4294 2.4482 1.6804 1.9036 1.7141 1.9021 2.9749 1.8660 1.6089 1.7198 2.6900 3.3097 1.1185 1.7540 1.1223 1.9909 1.2309 1.9780 1.6841 1.7182 2.4287 1.5714 1.5528 2.1600 1.2923 1.4682 3.7530 1.6506 1.4845 3.4777 2.3331 4.3046 1.1828 2.9148 2.6698 1.1626 1.3219 1.0826 1.0676 1.1043 1.0532 2.7955 7.6530 7.3349 8.6173 6.8992 5.9584 1.0706 1.0680 1.0579 1.0687 1.0657 1.0740 1.0872 1.0895 1.1011 1.0979 1.0935 1.0871 1.0881 1.0945 1.0880 1.0992 1.0930 1.0974 1.0683 0.0026 0.0062 0.0066 0.0123 0.0171 0.0323 0.0583 0.0546 0.0570 0.0636 0.1232 0.1158 0.0427 0.1204 0.1378 0.1023 0.1650 0.1542 0.1350 0.1749 0.2843 0.2944 0.2315 0.3892 0.2857 0.5993 0.4643 0.5060 0.3558 0.6237 0.7019 0.6911 0.7823 1.0106 1.1016 0.8735 1.0775 1.6335 1.6095 1.5181 1.4297 1.3273 1.3212 0.4834 1.3983 0.6115 0.6707 1.7960 0.7469 1.8169 0.6556 2.0354 1.2769 0.7247 0.7238 0.7497 1.4460 1.4636 1.5081 1.0843 1.2612 1.1504 1.2947 2.0898 1.3503 1.1965 1.2978 2.0860 2.5767 0.8824 1.4638 0.9429 1.6945 1.0727 1.7469 1.5130 1.5729 2.3074 1.5230 1.5190 2.2287 1.3547 1.5702 4.0742 1.7981 1.6438 3.9061 2.6430 5.1652 1.4300 3.5535 3.3001 1.4432 1.6491 1.3522 1.3479 1.4161 1.3630 3.6529 10.3238 10.0406 12.0090 10.1692 9.0923 5.0884 5.1169 5.1421 5.5660 5.6896 5.7890 5.8983 5.9254 6.1631 6.2344 6.2276 6.2183 6.2868 6.4211 6.3866 6.5042 6.4742 6.5285 7.2696 0.2495 0.2803 0.4024 0.0619 0.7694 8.8102 2.8092 4.5243 7.4887 1.9524 2.2718 0.5755 0.1324 2.2248 21.8598 27.5107 16.1124 27.3663 5.0109 3.9244 12.7860 6.1143 4.7188 2.7550 4.2658 17.2362 4.9811 22.1018 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