Gaussian 09 GINC-KIMIK2098 CBGUSER 000022887 EM64L-G09RevD.01 25-Jun-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 262.19809999999984 0 1 AuxInfo=1/0/N:15,16,9,10,21,20,17,19,18,14,12,5,6,13,8,7,4,11,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,21.1/rA:44OO1NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s7;s3;s3;s1s2s4;s7;s8;s8;s9;s10;s12;s13s17;s13;s14;s19s20;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4333.inp" -scrdir="/scratch/" chk=000022887.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022887 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 16 16 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 11 44 11 6 9 10 5 7 11 22 6 23 24 25 26 8 12 13 14 15 27 28 16 29 30 17 31 18 19 20 32 33 34 35 36 37 38 18 39 40 21 41 21 42 43 1.3581 0.9809 1.2247 1.4592 1.4636 1.4635 1.5536 1.4977 1.5325 1.0889 1.5316 1.095 1.0992 1.0933 1.0982 1.4045 1.3953 1.4152 1.4044 1.5192 1.0972 1.0931 1.5192 1.0973 1.0948 1.3916 1.0866 1.4044 1.4044 1.3952 1.0825 1.0956 1.0944 1.0961 1.0942 1.0943 1.0962 1.3952 1.0862 1.088 1.3952 1.0881 1.3917 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 9 5 5 5 7 7 11 4 4 4 6 6 23 3 3 3 5 5 25 4 4 8 7 7 13 3 3 3 15 15 27 3 3 3 16 16 29 1 1 2 7 7 17 8 8 18 8 8 20 9 9 9 33 33 34 10 10 10 36 36 37 12 12 18 13 13 17 13 13 21 14 14 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 44 9 10 10 7 11 22 11 22 22 6 23 24 23 24 24 5 25 26 25 26 26 8 12 12 13 14 14 15 27 28 27 28 28 16 29 30 29 30 30 2 4 4 17 31 31 18 19 19 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 17 40 40 21 41 41 21 42 42 20 43 43 111.8734 110.5735 110.5766 110.3308 113.889 109.3862 106.8173 110.9484 113.071 101.9904 113.5586 111.6302 108.902 112.1058 107.0547 102.8786 110.1942 112.4848 111.1315 107.175 109.0054 106.6784 122.0165 117.2983 120.6852 119.265 121.456 119.279 111.1811 112.0103 111.5457 109.802 104.428 107.5474 111.1857 111.9474 110.5934 109.5745 105.6479 107.6415 122.5938 113.306 124.0991 120.0406 121.6096 118.3498 119.2863 119.2744 121.4393 120.6765 124.441 114.8824 111.743 112.5173 109.5794 109.0108 107.2773 106.446 112.0797 112.6633 109.3462 109.162 107.0438 106.2294 120.0465 120.021 119.9325 120.6763 120.5403 118.7834 120.683 120.5308 118.7862 120.0491 120.0141 119.9368 120.0381 119.9516 120.0104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 7 7 7 11 11 11 22 22 22 5 5 11 11 22 22 5 5 7 7 22 22 4 4 4 23 23 23 24 24 24 4 4 12 12 4 4 8 8 7 7 14 14 7 7 13 13 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 31 31 8 8 19 19 8 8 18 18 8 8 32 32 12 12 39 39 13 13 41 41 14 14 42 42 1 1 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 2 4 5 25 26 5 25 26 15 27 28 15 27 28 16 29 30 16 29 30 6 23 24 6 23 24 6 23 24 8 12 8 12 8 12 1 2 1 2 1 2 3 25 26 3 25 26 3 25 26 13 14 13 14 17 31 17 31 18 19 18 19 20 32 20 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 39 18 39 17 40 17 40 21 41 21 41 21 42 21 42 13 40 13 40 20 43 20 43 19 43 19 43 0.0956 179.7253 -59.9988 -179.5208 60.9427 177.5007 57.9787 -61.5578 177.3541 -59.3806 61.232 -60.0019 63.2634 -176.124 -57.3554 65.5719 -174.3981 -179.9975 -57.0703 62.9597 -57.5859 174.4958 61.59 177.6372 49.7189 -63.1869 67.9776 -59.9407 -172.8464 118.3878 -61.6134 -117.6747 62.3242 -3.7928 176.206 -55.3869 124.2364 178.143 -2.2338 57.461 -122.9158 -60.4407 62.2558 177.3539 67.2315 -170.0721 -54.9739 179.3325 -57.9711 57.1271 179.9939 -0.0084 -0.005 179.9927 -179.9738 0.0792 0.0251 -179.9219 -0.0176 -179.9962 179.9847 0.006 -179.9902 -0.1386 0.0074 179.8591 -48.2966 74.7263 -167.0616 -172.8176 -49.7947 68.4174 72.1258 -164.8513 -46.6392 -47.9513 75.638 -166.4835 -172.2324 -48.643 69.2355 72.0694 -164.3412 -46.4627 -0.0223 -179.9895 179.9264 -0.0408 0.0204 180.0 179.9986 -0.0218 -0.0202 -179.9916 -179.9983 0.0302 -0.007 179.9208 -179.8722 0.0557 -0.0005 -179.9804 179.9667 -0.0132 0.0208 -179.9665 179.9927 0.0054 -0.007 179.9802 -179.9349 0.0523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13626 LenP2D= 43574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.78D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00177 0.00212 0.00238 0.00331 0.00483 0.00512 0.00595 0.01216 0.01416 0.01800 0.01976 0.02029 0.02037 0.02075 0.02096 0.02111 0.02154 0.02169 0.02173 0.02174 0.02183 0.02196 0.02231 0.02265 0.02805 0.03974 0.04343 0.04508 0.04628 0.04782 0.05181 0.05259 0.05455 0.05479 0.05506 0.05603 0.05650 0.05688 0.05757 0.05896 0.06683 0.08320 0.09561 0.09640 0.09663 0.12292 0.12669 0.12745 0.13118 0.14796 0.15424 0.15543 0.15686 0.15905 0.15946 0.15990 0.15992 0.16001 0.16010 0.16026 0.16095 0.16124 0.16277 0.16477 0.19158 0.19388 0.19941 0.21321 0.22022 0.22054 0.22509 0.23483 0.23735 0.24350 0.24818 0.25374 0.25618 0.27298 0.28101 0.29853 0.30749 0.30967 0.31537 0.32241 0.33242 0.33726 0.33917 0.33985 0.34021 0.34134 0.34188 0.34261 0.34295 0.34311 0.34422 0.34555 0.34700 0.34787 0.35036 0.35040 0.35073 0.35257 0.35266 0.35312 0.35416 0.35979 0.36162 0.38330 0.39346 0.39880 0.40890 0.41792 0.42947 0.43739 0.44352 0.45537 0.45552 0.46026 0.46182 0.46720 0.47448 0.48982 0.51497 0.55906 0.91278 RFO step: Lambda=-1.73901099D-08. 1 2 0.00125756 0.00000054 0.00000025 0.00000001 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 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 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 2.65429 1.88292 2.36408 2.81444 2.81758 2.81760 2.92979 2.91502 2.88363 2.08216 2.91771 2.09166 2.08719 2.08716 2.11493 2.73829 2.64952 2.74757 2.71584 2.91192 2.11654 2.08906 2.91012 2.11767 2.08867 2.69711 2.06872 2.70795 2.71169 2.63942 2.06531 2.08648 2.08802 2.09035 2.08566 2.08745 2.09034 2.63460 2.06993 2.07220 2.63588 2.07266 2.70255 2.07053 2.07027 1.90490 1.95730 1.96410 1.95267 2.00087 1.91840 1.85919 1.88463 1.90986 1.88820 1.95713 1.88964 1.93758 1.91675 1.91519 1.84393 1.96644 1.89078 1.94434 1.89695 1.90149 1.86024 2.11549 2.08767 2.07970 2.07384 2.15315 2.05616 1.97363 1.93714 1.88543 1.91721 1.89182 1.85385 1.98069 1.93751 1.87620 1.91625 1.89175 1.85622 2.12373 1.94619 2.21323 2.12497 2.08711 2.07107 2.09046 2.08689 2.10579 2.11669 2.08888 2.07720 1.92287 1.95483 1.92742 1.88255 1.89665 1.87773 1.92648 1.96155 1.92278 1.87731 1.89704 1.87662 2.09621 2.08450 2.10247 2.10039 2.07583 2.10692 2.11193 2.06871 2.10254 2.10565 2.09059 2.08693 2.08883 2.10238 2.09195 0.04885 -3.08383 -1.35865 2.82529 0.78456 2.70465 0.60541 -1.43533 2.70787 -1.41160 0.61418 -1.34932 0.81440 2.84018 -1.29449 0.87358 2.89703 2.76635 -1.34876 0.67468 -1.17913 2.98666 0.97012 2.97767 0.86028 -1.15626 0.93592 -1.18148 3.08517 2.45202 -0.71717 -1.68648 1.42752 0.36501 -2.80417 -2.49066 0.66041 1.59829 -1.53382 -0.46712 2.68396 -1.10004 0.99565 3.01613 1.00170 3.09739 -1.16531 3.02133 -1.16616 0.85432 -3.12541 0.02660 0.04365 -3.08752 3.13422 -0.01536 -0.03440 3.09921 -0.02297 3.12888 3.10878 -0.02256 -3.13444 0.03835 0.01748 -3.09292 -1.02598 1.06946 -3.12130 3.08260 -1.10514 0.98728 1.06404 -3.12371 -1.03128 -1.00216 1.09356 -3.09732 3.10146 -1.08600 1.00631 1.08063 -3.10683 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0.00005 0.00007 0.00002 0.00004 0.00005 0.00006 0.00003 0.00004 -0.00002 -0.00003 -0.00006 -0.00008 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00006 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00013 0.00013 -0.00006 -0.00011 -0.00003 -0.00007 0.00014 -0.00011 -0.00005 0.00009 0.00001 0.00005 0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00012 0.00013 -0.00001 0.00004 -0.00008 0.00004 -0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00002 -0.00014 0.00003 0.00000 0.00013 0.00000 -0.00002 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 0.00004 -0.00005 0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00009 -0.00005 0.00013 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00025 -0.00025 -0.00029 -0.00047 -0.00048 -0.00052 0.00017 0.00020 0.00021 0.00033 0.00037 0.00038 -0.00027 -0.00018 -0.00019 -0.00045 -0.00035 -0.00036 0.00029 0.00038 0.00034 0.00028 0.00037 0.00033 0.00020 0.00029 0.00025 0.00101 0.00106 0.00101 0.00106 0.00112 0.00117 0.00106 0.00110 0.00095 0.00099 0.00098 0.00101 0.00052 0.00055 0.00054 0.00039 0.00042 0.00041 0.00044 0.00047 0.00046 0.00006 0.00003 0.00001 -0.00002 0.00000 -0.00006 0.00005 -0.00001 -0.00005 -0.00008 -0.00002 -0.00006 0.00013 0.00020 0.00010 0.00017 -0.00002 -0.00003 -0.00002 -0.00007 -0.00008 -0.00006 -0.00009 -0.00010 -0.00009 0.00040 0.00030 0.00036 0.00035 0.00026 0.00032 0.00031 0.00022 0.00028 -0.00006 -0.00004 0.00000 0.00002 0.00003 -0.00001 0.00007 0.00003 -0.00003 0.00000 -0.00007 -0.00004 -0.00006 -0.00004 -0.00013 -0.00010 0.00002 0.00006 0.00000 0.00004 0.00007 0.00007 0.00004 0.00004 -0.00002 -0.00003 -0.00005 -0.00005 2.65427 1.88292 2.36409 2.81445 2.81756 2.81758 2.92981 2.91497 2.88363 2.08217 2.91775 2.09167 2.08718 2.08716 2.11491 2.73827 2.64951 2.74754 2.71583 2.91190 2.11654 2.08905 2.91018 2.11765 2.08866 2.69712 2.06870 2.70796 2.71169 2.63942 2.06530 2.08646 2.08801 2.09036 2.08566 2.08745 2.09033 2.63461 2.06993 2.07220 2.63589 2.07265 2.70255 2.07053 2.07027 1.90489 1.95733 1.96413 1.95280 2.00101 1.91835 1.85908 1.88460 1.90979 1.88834 1.95703 1.88959 1.93767 1.91676 1.91524 1.84395 1.96644 1.89081 1.94435 1.89694 1.90146 1.86025 2.11537 2.08780 2.07969 2.07387 2.15307 2.05620 1.97361 1.93717 1.88538 1.91723 1.89182 1.85387 1.98055 1.93755 1.87620 1.91638 1.89175 1.85620 2.12373 1.94623 2.21318 2.12496 2.08711 2.07109 2.09044 2.08687 2.10583 2.11666 2.08887 2.07724 1.92283 1.95485 1.92746 1.88255 1.89665 1.87770 1.92638 1.96150 1.92291 1.87731 1.89705 1.87663 2.09622 2.08450 2.10247 2.10038 2.07584 2.10692 2.11192 2.06871 2.10254 2.10565 2.09059 2.08693 2.08884 2.10238 2.09194 0.04884 -3.08380 -1.35889 2.82504 0.78427 2.70418 0.60493 -1.43584 2.70803 -1.41139 0.61440 -1.34899 0.81477 2.84056 -1.29476 0.87340 2.89684 2.76591 -1.34911 0.67432 -1.17884 2.98704 0.97047 2.97795 0.86065 -1.15593 0.93612 -1.18119 3.08542 2.45303 -0.71611 -1.68548 1.42857 0.36613 -2.80300 -2.48960 0.66151 1.59924 -1.53283 -0.46614 2.68497 -1.09952 0.99620 3.01667 1.00209 3.09781 -1.16490 3.02177 -1.16569 0.85478 -3.12536 0.02663 0.04365 -3.08754 3.13422 -0.01542 -0.03435 3.09919 -0.02301 3.12879 3.10876 -0.02262 -3.13430 0.03854 0.01759 -3.09275 -1.02600 1.06943 -3.12132 3.08254 -1.10522 0.98722 1.06395 -3.12381 -1.03137 -1.00177 1.09386 -3.09695 3.10182 -1.08574 1.00663 1.08095 -3.10661 -1.01424 0.00293 -3.13859 -3.13068 0.01098 -0.00812 -3.13907 3.12315 -0.00781 0.01136 -3.13561 -3.11993 0.01629 -0.00086 -3.13606 3.10968 -0.02551 0.01862 -3.13380 -3.12304 0.00772 0.00573 3.13911 -3.13039 0.00300 -0.01117 3.13857 3.12403 -0.00940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.004669 0.001258 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.201766e-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 R44 R45 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 11 44 11 6 9 10 5 7 11 22 6 23 24 25 26 8 12 13 14 15 27 28 16 29 30 17 31 18 19 20 32 33 34 35 36 37 38 18 39 40 21 41 21 42 43 1.4046 0.9964 1.251 1.4893 1.491 1.491 1.5504 1.5426 1.526 1.1018 1.544 1.1069 1.1045 1.1045 1.1192 1.449 1.4021 1.454 1.4372 1.5409 1.12 1.1055 1.54 1.1206 1.1053 1.4273 1.0947 1.433 1.435 1.3967 1.0929 1.1041 1.1049 1.1062 1.1037 1.1046 1.1062 1.3942 1.0954 1.0966 1.3948 1.0968 1.4301 1.0957 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 6 6 9 5 5 5 7 7 11 4 4 4 6 6 23 3 3 3 5 5 25 4 4 8 7 7 13 3 3 3 15 15 27 3 3 3 16 16 29 1 1 2 7 7 17 8 8 18 8 8 20 9 9 9 33 33 34 10 10 10 36 36 37 12 12 18 13 13 17 13 13 21 14 14 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 44 9 10 10 7 11 22 11 22 22 6 23 24 23 24 24 5 25 26 25 26 26 8 12 12 13 14 14 15 27 28 27 28 28 16 29 30 29 30 30 2 4 4 17 31 31 18 19 19 20 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 39 17 40 40 21 41 41 21 42 42 20 43 43 109.143 112.145 112.5347 111.8797 114.6417 109.9164 106.5239 107.9812 109.4269 108.1858 112.1354 108.2684 111.0153 109.8217 109.7321 105.6494 112.6689 108.3337 111.4025 108.6871 108.9476 106.5839 121.2087 119.6147 119.158 118.822 123.3662 117.8092 113.0805 110.9899 108.027 109.848 108.3935 106.218 113.4849 111.0113 107.4982 109.7931 108.3894 106.3539 121.6806 111.5085 126.8086 121.7517 119.5829 118.6638 119.7744 119.5699 120.6531 121.2773 119.6843 119.0148 110.1726 112.0035 110.433 107.8621 108.6698 107.5857 110.379 112.3887 110.1673 107.5617 108.6926 107.5227 120.104 119.4333 120.4627 120.3433 118.9363 120.7176 121.0045 118.5282 120.4666 120.6449 119.7818 119.5723 119.6812 120.4575 119.8596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 44 44 9 9 9 10 10 10 6 6 6 10 10 10 6 6 6 9 9 9 7 7 7 11 11 11 22 22 22 5 5 11 11 22 22 5 5 7 7 22 22 4 4 4 23 23 23 24 24 24 4 4 12 12 4 4 8 8 7 7 14 14 7 7 13 13 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 7 7 31 31 8 8 19 19 8 8 18 18 8 8 32 32 12 12 39 39 13 13 41 41 14 14 42 1 1 3 3 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 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 11 11 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 2 4 5 25 26 5 25 26 15 27 28 15 27 28 16 29 30 16 29 30 6 23 24 6 23 24 6 23 24 8 12 8 12 8 12 1 2 1 2 1 2 3 25 26 3 25 26 3 25 26 13 14 13 14 17 31 17 31 18 19 18 19 20 32 20 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 18 39 18 39 17 40 17 40 21 41 21 41 21 42 21 42 13 40 13 40 20 43 20 43 19 43 19 2.7987 -176.6903 -77.8447 161.8773 44.9518 154.9653 34.6873 -82.2382 155.1494 -80.8785 35.1901 -77.3105 46.6617 162.7302 -74.1687 50.0527 165.9875 158.5003 -77.2783 38.6566 -67.5591 171.123 55.584 170.6082 49.2903 -66.2487 53.6242 -67.6937 176.7673 140.4901 -41.0908 -96.6284 81.7906 20.9138 -160.6672 -142.7043 37.8388 91.5753 -87.8816 -26.7638 153.7793 -63.0277 57.0468 172.8117 57.3931 177.4676 -66.7674 173.1093 -66.8162 48.9487 -179.0731 1.5242 2.5008 -176.902 179.5775 -0.8802 -1.9709 177.5714 -1.3159 179.2714 178.1202 -1.2925 -179.5899 2.1971 1.0017 -177.2113 -58.7841 61.2756 -178.8371 176.6201 -63.3201 56.5671 60.9651 -178.9751 -59.0878 -57.4198 62.6562 -177.4632 177.7008 -62.2233 57.6573 61.9158 -178.0083 -58.1277 0.1717 -179.8259 -179.3746 0.6277 -0.4671 -179.8554 178.9391 -0.4492 0.6524 -179.6574 -178.755 0.9352 -0.0457 -179.6806 178.179 -1.4559 1.0655 -179.5572 -178.9369 0.4405 0.324 179.8538 -179.3602 0.1696 -0.6389 179.8285 178.9968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.19809999999984 AuxInfo=1/0/N:15,16,9,10,21,20,17,19,18,14,12,5,6,13,8,7,4,11,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,21.1/rA:44OO1NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s7;s3;s3;s1s2s4;s7;s8;s8;s9;s10;s12;s13s17;s13;s14;s19s20;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266317 0.000000 4.630118 5.433849 0.000000 2.416574 2.439878 3.005879 0.000000 2.882978 3.511061 2.453234 1.553555 0.000000 4.312926 4.855418 1.459226 2.581004 1.531647 0.000000 3.713061 2.781692 3.607952 1.497696 2.557566 3.077437 0.000000 4.731326 3.806506 3.852567 2.538892 3.645459 3.749507 1.404465 0.000000 4.396628 5.774165 1.463554 3.550156 2.869746 2.402563 4.575684 4.960710 0.000000 6.092925 6.775613 1.463527 4.337202 3.760425 2.402585 4.624936 4.585111 2.402561 0.000000 1.358070 1.224714 4.380624 1.532517 2.518474 3.907610 2.496583 3.582589 4.587108 5.783401 0.000000 4.296888 2.917964 4.582591 2.471185 3.087934 3.669875 1.395299 2.432998 5.577486 5.507173 3.024790 0.000000 5.988277 4.698721 4.984890 3.824391 4.812125 4.771549 2.432783 1.415163 6.224167 5.458133 4.740599 2.808530 0.000000 4.878027 4.445662 3.583828 2.932227 4.043369 4.010304 2.450162 1.404361 4.522613 4.246832 3.996314 3.724097 2.432868 0.000000 5.277495 6.710957 2.461003 4.567528 4.242328 3.757137 5.517829 5.591218 1.519163 2.881180 5.543236 6.691341 6.839029 4.786760 0.000000 6.756406 6.952207 2.461109 4.623888 4.251713 2.857082 4.409599 4.139498 3.759510 1.519236 6.153262 5.112734 4.650315 4.044397 4.277674 0.000000 5.631415 3.996997 5.553616 3.761804 4.386370 4.694112 2.414041 2.808695 6.708717 6.241310 4.315913 1.391624 2.432772 4.212985 7.747772 5.527960 0.000000 6.351337 4.763622 5.721819 4.285306 5.097848 5.160966 2.788728 2.432986 6.984763 6.218609 5.022648 2.414056 1.404392 3.712159 7.811081 5.319354 1.395235 0.000000 7.095599 5.892205 5.706511 4.971722 5.982824 5.765892 3.712087 2.432875 6.950019 5.942629 5.913058 4.212897 1.404436 2.788743 7.312927 5.020575 3.723852 2.449964 0.000000 6.191792 5.691773 4.544776 4.327368 5.386229 5.157285 3.723951 2.432714 5.490823 4.864846 5.337277 4.865653 2.808492 1.395197 5.460187 4.473012 5.060650 4.212815 2.413978 0.000000 7.182631 6.313496 5.522373 5.174115 6.222234 5.929843 4.212978 2.808586 6.636806 5.682413 6.161676 5.060773 2.432825 2.414145 6.713236 4.942042 4.865542 3.723826 1.395158 1.391729 0.000000 2.555958 3.052355 2.711186 1.088942 2.139681 2.848598 2.169585 2.676677 3.065557 4.054140 2.056159 3.405267 4.084945 2.503828 3.791708 4.534747 4.578169 4.844801 5.003387 3.833731 4.905363 0.000000 2.511226 3.821759 2.796296 2.206023 1.094954 2.192510 3.501223 4.559340 2.620700 4.153376 2.702532 4.059948 5.807469 4.758835 3.988691 4.947594 5.404527 6.144841 6.938694 6.091945 7.059577 2.494530 0.000000 3.239236 3.493936 3.378946 2.174458 1.099230 2.131154 2.816509 4.090737 3.849244 4.528299 2.768291 2.813688 5.058332 4.778166 5.283764 4.820500 4.077319 5.037954 6.346426 6.123869 6.797717 3.044422 1.715740 0.000000 4.894339 4.946045 2.131874 2.803893 2.128424 1.093294 2.725713 3.275330 3.374339 2.674003 4.204042 3.115630 4.044645 3.801085 4.586020 2.494469 3.904822 4.304649 5.054370 4.862555 5.402162 3.243233 3.056953 2.402062 0.000000 4.906847 5.626235 2.119134 3.515861 2.155790 1.098167 4.063680 4.806899 2.679099 2.684064 4.673004 4.437668 5.745156 5.096837 4.101655 3.250559 5.425163 6.002310 6.744581 6.203772 6.944370 3.829332 2.488816 2.426808 1.757958 0.000000 4.958622 6.444173 2.132975 4.290579 3.263950 2.680661 5.322101 5.833902 1.097235 2.709604 5.254681 6.153831 7.041900 5.526030 2.154336 4.114856 7.291622 7.679751 7.822335 6.500960 7.586792 3.988649 2.863243 4.050576 3.698029 2.487891 0.000000 3.407868 5.018635 2.124097 3.055161 2.517625 2.686426 4.330829 4.891432 1.093066 3.366669 3.799071 5.328820 6.247439 4.508391 2.080899 4.578389 6.576536 6.965818 7.077508 5.613638 6.809388 2.548592 1.992107 3.514106 3.695567 3.069538 1.766894 0.000000 6.597426 7.437551 2.132229 5.026764 4.146752 2.729022 5.414407 5.539560 2.659942 1.097293 6.407072 6.150876 6.386207 5.305350 3.235742 2.151548 6.911299 7.015458 6.931463 5.959100 6.740993 4.841259 4.396251 4.787564 3.103869 2.548186 2.501065 3.690923 0.000000 6.568712 7.338996 2.113668 4.923713 4.560082 3.358541 5.238217 4.981800 2.685295 1.094784 6.328781 6.269589 5.857896 4.343995 2.535079 2.098538 6.974868 6.793758 6.130674 4.721334 5.624093 4.420488 4.857523 5.436431 3.660025 3.708506 3.116261 3.669483 1.769388 0.000000 4.024894 2.758837 4.895390 2.682529 2.942531 3.775902 2.171847 3.426569 5.717547 5.914709 2.896508 1.086618 3.894830 4.617928 6.971757 5.678900 2.133885 3.387530 5.299257 5.844800 6.126543 3.750558 3.776256 2.328700 3.385200 4.351140 6.154595 5.368892 6.414695 6.762560 0.000000 4.283841 4.345956 3.101473 2.652538 3.692330 3.757199 2.766372 2.205322 3.751714 3.952568 3.665733 4.154536 3.444031 1.082464 3.899198 4.148890 4.913349 4.630602 3.868038 2.095041 3.357300 1.869349 4.196930 4.592434 3.852598 4.818058 4.814395 3.645767 4.980415 3.961719 4.877561 0.000000 5.216063 6.433142 2.659218 4.366103 4.416901 4.029729 5.181810 5.038425 2.177466 3.126380 5.344606 6.469659 6.267408 4.040422 1.095611 4.279598 7.451207 7.364266 6.611061 4.577429 5.883661 3.439530 4.322984 5.507176 4.703685 4.616734 3.075888 2.514640 3.778686 2.622456 6.888175 3.119428 0.000000 6.315845 7.674077 2.871227 5.424178 4.979591 4.201951 6.231150 6.199897 2.186065 2.720955 6.517484 7.364747 7.337890 5.384056 1.094373 4.130035 8.330131 8.317926 7.703746 5.890671 7.060511 4.709802 4.802498 5.967664 4.941154 4.393485 2.465024 3.015863 2.877097 2.137724 7.681571 4.611128 1.783020 0.000000 5.323386 7.028340 3.392544 5.106810 4.774724 4.536579 6.228728 6.401887 2.150627 3.927093 5.839228 7.393042 7.711201 5.579172 1.096063 5.355682 8.534002 8.672473 8.218357 6.278994 7.589359 4.301540 4.288126 5.791890 5.461750 4.792224 2.539144 2.312229 4.146576 3.597372 7.580273 4.599230 1.764941 1.754477 0.000000 6.478261 6.427222 2.661920 4.216035 4.219939 3.082201 3.776871 3.239846 4.049232 2.180655 5.734696 4.581667 3.679536 3.108759 4.486570 1.094249 4.897504 4.501355 3.957327 3.443104 3.853210 4.088752 5.024055 4.826398 2.577165 3.770441 4.639511 4.700390 3.075098 2.536881 5.312456 3.401056 4.229223 4.513300 5.566579 0.000000 6.855608 6.917071 2.880622 4.697717 4.130278 2.712424 4.381503 4.338172 4.197581 2.187826 6.189178 4.795679 4.721277 4.578357 4.999707 1.094253 5.139574 5.103022 5.272772 5.147814 5.469348 4.854828 4.904787 4.459596 2.103112 2.901586 4.383331 4.942471 2.457249 3.030075 5.252204 4.773415 5.121624 4.906717 6.031616 1.783488 0.000000 7.808792 8.011825 3.389782 5.690966 5.334160 3.909679 5.423116 4.997826 4.537223 2.147785 7.221687 6.110009 5.345784 4.789778 4.807088 1.096152 6.393345 6.042004 5.480469 4.948344 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2.497339 7.548289 6.319675 5.089033 2.444756 1.432986 3.790324 8.370599 5.311767 1.394168 0.000000 5.735849 6.659852 6.498647 5.103041 6.278062 6.322351 3.810696 2.496455 7.898917 6.439290 5.789915 4.268971 1.434964 2.832800 8.303813 5.130108 3.764590 2.491850 0.000000 4.556196 6.186538 5.560843 4.437835 5.775098 5.870175 3.812616 2.469934 6.737376 5.630316 5.050012 4.927472 2.842202 1.396720 6.733518 4.526046 5.123507 4.274974 2.442625 0.000000 5.612709 6.979829 6.492089 5.312994 6.596508 6.618617 4.320184 2.871826 7.795986 6.397012 5.956426 5.125567 2.463077 2.456094 7.940359 5.090764 4.915362 3.770115 1.394848 1.430128 0.000000 2.459271 3.292615 2.636413 1.101830 2.142292 2.711067 2.173508 2.699011 3.503941 3.701911 2.142908 3.424262 4.132558 2.605910 3.929995 3.727138 4.627355 4.902216 5.087017 3.940028 5.020070 0.000000 3.676651 2.946427 2.765370 2.169025 1.106858 2.183584 3.526588 4.709992 2.875718 4.219942 2.653050 4.038739 5.974053 5.039502 3.875242 4.957242 5.447537 6.259873 7.183169 6.407461 7.371679 2.503007 0.000000 4.175072 2.827534 3.465674 2.202674 1.104494 2.180669 2.846217 4.257894 4.083496 4.629866 2.830611 2.745011 5.224593 5.070439 5.315168 5.044837 4.080348 5.132876 6.589458 6.439165 7.104504 3.075792 1.761985 0.000000 5.174107 4.834241 2.114908 2.771816 2.167147 1.104479 2.812775 3.633651 3.393028 2.533888 4.220608 3.054779 4.427774 4.323649 4.630222 2.706532 3.970520 4.555382 5.565148 5.461729 6.004821 3.001409 3.085946 2.544687 0.000000 5.768781 5.052489 2.164991 3.522393 2.181426 1.119175 4.140758 5.190524 2.647012 2.948134 4.695699 4.283648 6.120476 5.750947 4.163638 3.878101 5.370934 6.178339 7.300714 6.972648 7.672219 3.763047 2.558510 2.440410 1.782707 0.000000 6.592166 6.541466 2.161920 4.891373 3.894709 2.925618 5.883193 6.594360 1.120025 2.648359 5.951987 6.504894 7.729560 6.581239 2.191085 4.167575 7.645815 8.181565 8.644567 7.628577 8.605722 4.523669 3.638023 4.633351 3.761199 2.699687 0.000000 5.124159 4.970337 2.113134 3.713970 2.739113 2.524180 5.004106 5.890917 1.105484 3.391656 4.470238 5.689470 7.179072 5.893458 2.161380 4.636527 7.002695 7.642723 8.207351 7.100295 8.180176 3.450537 2.113019 3.543673 3.602425 2.581712 1.779937 0.000000 7.001435 7.077606 2.162657 4.872252 4.199348 2.684766 5.167992 5.557549 2.892421 1.120623 6.323208 5.649749 6.316134 5.732808 3.848488 2.189988 6.399856 6.690600 7.080223 6.558386 7.191423 4.559972 4.633549 4.827003 2.652259 2.746318 2.648552 3.742532 0.000000 6.616034 7.218497 2.106123 4.936659 4.615759 3.398409 5.453137 5.586439 2.531237 1.105274 6.274416 6.309395 6.532704 5.305671 2.723038 2.160339 7.157895 7.248520 7.092147 5.987224 6.856053 4.253150 4.831564 5.521398 3.608671 3.803934 2.631150 3.607697 1.781832 0.000000 4.460633 3.194576 4.757066 2.732676 2.734481 3.485563 2.163253 3.453900 5.773273 5.575955 3.230647 1.094717 3.928404 4.695207 6.917907 5.421917 2.175858 3.424249 5.363278 5.912917 6.199549 3.762095 3.652609 2.078633 3.138292 3.938503 6.347999 5.442107 5.786415 6.588430 0.000000 2.801205 4.506693 4.010413 2.684889 4.029217 4.365653 2.787871 2.194440 4.984969 4.561265 3.270660 4.175294 3.471704 1.092913 4.992314 3.999005 4.957693 4.682929 3.925055 2.150835 3.439654 1.960079 4.454720 4.844708 4.314591 5.478706 5.995625 5.175557 5.565975 4.927177 4.897840 0.000000 4.819456 5.759712 2.786214 4.209605 4.144184 3.983910 5.435237 5.774718 2.183331 3.622324 4.857553 6.567936 7.144002 5.167400 1.104116 4.501202 7.784949 8.027843 7.818186 6.074133 7.367566 3.337837 3.695795 5.211859 4.767490 4.556790 3.108502 2.504872 4.481298 3.290052 6.693245 4.231925 0.000000 6.352365 7.178029 2.833523 5.287223 5.010494 4.277870 6.262691 6.485495 2.207064 2.936213 6.257104 7.305465 7.693540 5.917927 1.104933 4.004060 8.386214 8.550297 8.262268 6.652041 7.811132 4.434061 4.763353 6.040216 4.912960 4.664667 2.577444 3.099361 3.633322 2.146878 7.476793 5.176232 1.785595 0.000000 6.362837 6.899450 3.479525 5.533732 5.011113 4.616802 6.804063 7.311388 2.188192 4.136694 6.198348 7.761622 8.640237 6.847958 1.106168 5.399264 9.010605 9.392031 9.383736 7.770069 9.008460 4.841311 4.395473 5.952497 5.528884 4.784101 2.510974 2.497501 4.650815 3.622564 7.712027 5.968538 1.795720 1.784109 0.000000 5.489919 6.450726 2.785588 3.978280 4.398608 3.576038 3.913285 3.505659 4.019369 2.184798 5.340058 4.924504 4.285224 3.126453 4.233165 1.103682 5.507724 5.231235 4.640564 3.611109 4.355170 3.282497 4.995189 5.258177 3.247701 4.477044 4.593448 4.783843 3.109601 2.513014 5.577001 3.123362 4.138972 3.888794 5.329863 0.000000 5.943026 6.297589 2.856150 3.894908 3.976992 2.930383 3.475283 3.406198 4.296411 2.210784 5.397031 4.017299 3.878995 3.758234 5.066708 1.104630 4.434912 4.364303 4.546956 4.436770 4.795135 3.668106 4.831244 4.539423 2.138380 3.656103 4.649598 4.927822 2.574423 3.101245 4.590456 4.026885 5.164344 4.900249 6.116544 1.781584 0.000000 7.144710 7.793031 3.480388 5.320385 5.362551 4.135542 5.106057 4.809037 4.618147 2.183959 6.797195 5.783225 5.240765 4.729381 5.028251 1.106162 6.154151 5.900841 5.535074 5.060432 5.454774 4.811031 6.019407 6.067477 3.621830 4.708317 4.781788 5.528048 2.512409 2.486180 6.353215 4.881561 5.288110 4.485233 6.031574 1.795620 1.783140 0.000000 6.196992 5.321717 6.518240 4.730862 5.037546 5.362779 3.451706 3.955025 7.776200 6.895182 5.266396 2.184802 3.450042 5.390271 8.886035 6.259102 1.095362 2.166091 4.654762 6.193514 5.891461 5.571593 6.055356 4.499253 4.586387 5.813161 8.269914 7.659215 7.010968 7.952051 2.490656 6.035953 8.672893 9.240824 9.795512 6.452175 5.210904 6.925978 0.000000 6.620553 6.603167 7.125180 5.502911 6.283782 6.392988 3.960908 3.485407 8.555841 7.172193 6.150219 3.445432 2.185511 4.659103 9.381682 6.063743 2.169790 1.096562 2.709128 4.899428 4.099674 5.978977 7.332903 6.139192 5.474893 7.108672 9.142611 8.688724 7.478730 8.094029 4.335195 5.626929 9.060447 9.504143 10.417627 6.019944 5.097847 6.511837 2.509633 0.000000 6.733219 7.516079 7.424458 6.065852 7.169536 7.167638 4.679515 3.482445 8.858513 7.270578 6.734028 4.891363 2.182986 3.929552 9.319504 5.900987 4.091910 2.702868 1.096802 3.443469 2.167942 6.127405 8.122570 7.381785 6.323575 8.085647 9.548922 9.179296 7.818127 7.950662 5.964201 5.021767 8.875168 9.245461 10.407005 5.516109 5.246039 6.179700 4.797102 2.455910 0.000000 4.888004 6.777720 5.937537 5.070602 6.395753 6.469335 4.699118 3.459703 6.966766 5.975633 5.593956 5.906820 3.937799 2.161384 6.716610 4.958349 6.195119 5.370459 3.430718 1.095677 2.189161 4.393583 6.895116 7.164313 6.181310 7.575728 7.881376 7.379322 6.979979 6.140865 6.844727 2.471165 5.991282 6.556395 7.705369 3.926037 5.089849 5.418348 7.272281 5.976270 4.344565 0.000000 6.543862 8.020484 7.411997 6.380414 7.664690 7.631177 5.415713 3.967281 8.691064 7.200662 6.989577 6.194680 3.458342 3.442782 8.729787 5.836723 5.889243 4.656388 2.166797 2.192164 1.095541 6.026033 8.419244 8.194120 7.007143 8.679786 9.483440 9.133800 7.995821 7.566790 7.275555 4.334102 8.151296 8.509453 9.791082 5.078123 5.626553 6.047099 6.814625 4.799955 2.506297 2.516329 0.000000 0.996400 2.392032 5.913662 3.289019 4.411320 5.718672 4.003799 4.419634 6.335587 7.118242 1.970680 4.843240 5.573513 4.273283 6.470376 7.089374 5.896090 6.210445 6.397106 5.292835 6.288300 3.435596 4.310063 4.774151 6.060203 6.557751 7.399239 5.835014 7.949152 7.571601 4.990495 3.700811 5.570071 7.187878 7.046140 6.481363 6.914468 8.140008 6.685414 7.182187 7.344138 5.579523 7.173412 0.000000 0.3730246 0.2324263 0.1973475 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= 251 251 251 251 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13500 LenP2D= 42819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 250 250 250 251 252 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.245768647247 -903.400794822128 -0.155026174881 -903.541204288321 -0.140409466193 -902.497886548147 1.043317740175 -903.584702347722 -1.086815799576 -903.690794260000 -0.106091912277 -903.692534192071 -0.001739932071 -903.693161676975 -0.000627484905 -903.693226118424 -0.000064441449 -903.693230717978 -0.000004599554 -903.693265635621 -0.000034917643 -903.693265734515 -0.000000098894 -903.693266112939 -0.000000378424 -903.693266367728 -0.000000254789 -903.693266403751 -0.000000036023 -903.693266406303 -0.000000002552 -903.693266406585 -0.000000000282 -903.693266406635 -0.000000000050 -903.693266406577 0.000000000058 -903.693266407 19 9.005383875044e+02 -5.578914735784e+03 2.037702065963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795854. IVT= 218830 IEndB= 218830 NGot= 2818572288 MDV= 2277263603 LenX= 2277263603 LenY= 2277197626 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02193445e+00 2.92505145e-01 2.72136576e-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 44 8 8 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 1 1 1 1 0.032523442 0.004493401 -0.007051261 -0.031424130 -0.029249696 -0.006021726 -0.000579106 0.001475566 -0.001211086 0.019656186 -0.014292206 -0.007794226 -0.002869600 -0.009312926 0.013640632 -0.007060393 -0.016658373 -0.008381013 0.013443335 -0.021117085 0.012339885 0.012160180 -0.004094428 -0.005170919 -0.000884542 0.002806799 -0.020124352 -0.016549562 0.010654933 -0.005043109 -0.005887061 0.026169081 0.018716418 0.011506396 -0.000935543 -0.003498238 -0.010584519 0.002924067 0.004630417 0.002161273 0.022163914 -0.022971697 0.011613875 0.005210548 -0.005751278 -0.003654415 0.010018695 0.009269910 -0.020420352 0.008369280 0.007154165 -0.008377757 -0.012628073 0.016491332 -0.008343888 0.019412681 -0.011274604 0.019598583 -0.008028948 -0.006283890 -0.024101318 0.007241750 0.009884950 0.002823526 0.011729768 -0.003705388 0.003102505 0.000583359 -0.006848124 -0.005009225 -0.003124464 0.005479490 -0.004716758 0.005990751 -0.000822557 0.010493891 -0.002350393 0.011091610 0.010616990 -0.001833547 0.010488774 -0.004617565 -0.008340953 0.002969403 0.012187062 0.000303538 0.009227287 0.004849162 -0.000156513 -0.006539525 0.004458803 -0.004483121 -0.000660493 0.006962493 -0.006426561 0.003230247 -0.005812349 0.001010351 -0.001588269 0.000946327 0.006489077 0.000498205 0.005302805 -0.002508745 -0.003875528 -0.003422307 -0.003255210 -0.004422887 -0.003031658 -0.003087077 0.005065866 0.000203747 0.007026550 0.001736755 -0.003260278 -0.003162511 0.004535580 -0.005306952 0.003590772 0.000151922 -0.005121237 -0.000506927 0.003657829 0.003207001 0.002798775 -0.004767905 -0.003647256 0.005266435 -0.002262044 -0.003135353 -0.010176793 -0.004190560 0.032523442 0.010187551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.719733557006 -903.719774787885 -0.000041230879 -903.719913042349 -0.000138254464 -903.719905065397 0.000007976952 -903.719914768804 -0.000009703407 -903.719914870735 -0.000000101931 -903.719914996503 -0.000000125768 -903.719915014789 -0.000000018285 -903.719915016020 -0.000000001232 -903.719915016031 -0.000000000010 -903.719915016164 -0.000000000133 -903.719915016 11 8.990843294155e+02 -5.493065467705e+03 1.995582996275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795854. IVT= 218830 IEndB= 218830 NGot= 2818572288 MDV= 2277263603 LenX= 2277263603 LenY= 2277197626 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= 32896 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 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 -18.808456 -18.764000 -13.983487 -10.033537 -9.921438 -9.919678 -9.917843 -9.916553 -9.915857 -9.915062 -9.913205 -9.906790 -9.906352 -9.906022 -9.905569 -9.905362 -9.904291 -9.902294 -9.898251 -9.880991 -9.874554 -1.013135 -0.933033 -0.830833 -0.796320 -0.753188 -0.732624 -0.694039 -0.681674 -0.671053 -0.666352 -0.643575 -0.625604 -0.568356 -0.565057 -0.554797 -0.552347 -0.544915 -0.513143 -0.490971 -0.465147 -0.455416 -0.449169 -0.439244 -0.426233 -0.421429 -0.410454 -0.405135 -0.396111 -0.392417 -0.382170 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0.08608 0.19372 0.08063 0.50901 0.21524 0.51430 0.27420 0.51395 0.25969 0.51627 0.26377 0.51269 0.29616 0.51248 0.29973 0.51868 0.27469 0.51254 0.30492 0.51823 0.28177 0.51639 0.24551 0.51652 0.23955 0.50929 0.26675 0.51236 0.27808 0.50952 0.28316 0.50939 0.25647 0.51231 0.27140 0.50954 0.28681 0.51618 0.25703 0.51582 0.24468 0.51607 0.24692 0.51625 0.25620 0.51615 0.25598 0.47336 0.15255 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 44 O O 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 H H H H -0.416102 -0.230915 -0.117493 -0.259328 -0.488753 -0.359276 0.348384 0.161797 -0.313757 -0.312882 0.151091 -0.393288 0.410439 -0.360639 -0.678138 -0.670984 -0.259935 -0.466592 -0.434701 -0.276095 -0.244297 0.275748 0.211506 0.226365 0.219966 0.191149 0.187791 0.206631 0.182548 0.200007 0.238105 0.243927 0.223956 0.209564 0.207320 0.234145 0.216290 0.203645 0.226794 0.239496 0.237009 0.227549 0.227867 0.374087 0.00000 1.88129645e-01 7.08806922e-01 8.06362802e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4782 1.8016 0.2050 1.8752 -115.1274 -131.5628 -116.7093 -1.1633 -1.1011 -0.1664 6.0057 -10.4297 4.4239 -1.1633 -1.1011 -0.1664 -51.2382 17.1222 -25.8264 -24.3425 10.3704 14.9624 -22.4768 -34.3328 -23.7573 11.3523 -4528.1276 -2569.6548 -1366.1868 -117.5613 -179.2702 21.0138 29.0940 -122.9456 26.6977 -1150.6043 -1020.7501 -502.3555 -28.5055 -4.2754 -11.2545 0 -903.719915 6.862E-9 5.908E-6 4.4651188,-7.7541929,3.289074,-0.864853,-0.8186664,-0.1236858 C01 [X(C18H23N1O2)] 0.1881296 0.7088069 0.0806363 @ -0.000001173 -0.000001581 0.000005171 -0.000004672 -0.000005579 0.000002287 0.000001720 0.000015130 -0.000006061 -0.000006115 0.000010004 -0.000003339 0.000007491 -0.000022115 0.000000351 -0.000006463 0.000010653 0.000008468 0.000008275 -0.000000239 -0.000014184 -0.000015577 0.000002754 0.000005744 0.000003191 -0.000007198 -0.000007573 0.000015960 -0.000008347 0.000014315 0.000000347 0.000003421 -0.000005096 0.000003560 -0.000000017 0.000014170 0.000001766 -0.000002305 0.000000060 0.000013705 -0.000006374 0.000002518 -0.000008846 0.000002856 0.000004955 -0.000014491 0.000013220 -0.000007009 0.000000311 -0.000003296 0.000001215 -0.000000382 0.000001855 -0.000000608 0.000001396 -0.000002439 0.000002226 -0.000003895 0.000005051 0.000000105 -0.000000062 0.000000334 0.000001375 0.000006809 0.000009836 0.000009629 -0.000000811 -0.000006050 -0.000003011 0.000002961 0.000003101 -0.000003852 0.000000226 -0.000006247 -0.000001289 -0.000001342 -0.000001068 -0.000009004 -0.000000967 -0.000001430 -0.000003621 -0.000004508 0.000007311 -0.000004647 0.000007518 -0.000004516 -0.000005202 -0.000000172 -0.000000745 0.000000651 -0.000003445 0.000003775 -0.000005790 -0.000002834 -0.000003746 0.000001451 0.000001730 0.000000236 0.000006486 0.000000530 -0.000003693 -0.000003104 0.000001591 0.000002943 -0.000004137 0.000002036 -0.000005130 -0.000002347 0.000001770 0.000000319 0.000001852 -0.000007024 -0.000003461 -0.000004812 0.000001004 -0.000000519 0.000000530 0.000001710 -0.000000902 0.000002732 0.000000146 -0.000000288 0.000000274 -0.000001490 0.000000072 0.000002374 0.000000225 0.000001244 0.000003078 -0.000001711 0.000003168 0.000002672 262.19809999999984 AuxInfo=1/0/N:15,16,9,10,21,20,17,19,18,14,12,5,6,13,8,7,4,11,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,21.1/rA:44OO1NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s7;s3;s3;s1s2s4;s7;s8;s8;s9;s10;s12;s13s17;s13;s14;s19s20;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000022887 EM64L-G09RevD.01 25-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:15,16,9,10,21,20,17,19,18,14,12,5,6,13,8,7,4,11,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,21.1/rA:44OO1NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s7;s3;s3;s1s2s4;s7;s8;s8;s9;s10;s12;s13s17;s13;s14;s19s20;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14885.inp" -scrdir="/scratch/" chk=000022887-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000022887 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 16 16 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 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 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 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| 0.000271 0.000055 0.086668 0.026025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.568487e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.6782438979 256 596 256 77 77 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 44 44 44 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 0 262.19809999999984 AuxInfo=1/0/N:15,16,9,10,21,20,17,19,18,14,12,5,6,13,8,7,4,11,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,21.1/rA:44OO1NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s7;s3;s3;s1s2s4;s7;s8;s8;s9;s10;s12;s13s17;s13;s14;s19s20;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320257 0.000000 4.993584 5.211417 0.000000 2.423442 2.486181 3.076110 0.000000 3.669221 2.946567 2.524780 1.550381 0.000000 4.862441 4.471167 1.489336 2.567393 1.543987 0.000000 3.209634 3.258697 3.865624 1.542560 2.603353 3.191033 0.000000 3.612661 4.373114 4.446782 2.606839 3.854754 4.152759 1.449040 0.000000 5.520520 5.663372 1.490998 3.971622 3.179940 2.472916 5.078106 5.757464 0.000000 6.150939 6.525208 1.491009 4.203986 3.812506 2.478568 4.584652 4.841227 2.470444 0.000000 1.404592 1.251017 4.390616 1.525952 2.518735 3.896846 2.482202 3.420542 4.978753 5.637645 0.000000 4.219650 3.531931 4.659268 2.546135 3.031069 3.601300 1.402065 2.458704 5.855323 5.315679 3.226788 0.000000 4.880857 5.442690 5.590675 3.927118 5.019488 5.178212 2.499014 1.453954 6.990971 5.738149 4.662018 2.834047 0.000000 3.429905 4.884331 4.474933 3.041267 4.403941 4.639134 2.540838 1.437161 5.651618 4.814646 3.730364 3.796866 2.475701 0.000000 5.690990 6.341510 2.529600 4.692026 4.301125 3.810284 5.859865 6.284574 1.540922 3.176239 5.519070 6.865648 7.587012 5.820113 0.000000 6.094773 6.698038 2.534689 4.225827 4.294154 3.159954 4.121833 3.972511 3.824012 1.539970 5.705010 4.884919 4.625148 3.941807 4.344728 0.000000 5.328151 4.776869 5.755303 3.876345 4.409631 4.744295 2.471627 2.859928 7.062100 6.143162 4.505858 1.427251 2.452687 4.295157 8.062637 5.433352 0.000000 5.602789 5.593958 6.144081 4.406403 5.224117 5.408953 2.864384 2.497339 7.548290 6.319675 5.089033 2.444756 1.432986 3.790324 8.370599 5.311767 1.394168 0.000000 5.735849 6.659852 6.498647 5.103040 6.278061 6.322351 3.810696 2.496454 7.898917 6.439289 5.789914 4.268971 1.434963 2.832800 8.303812 5.130107 3.764589 2.491849 0.000000 4.556195 6.186538 5.560842 4.437834 5.775098 5.870175 3.812615 2.469933 6.737375 5.630315 5.050011 4.927472 2.842202 1.396719 6.733518 4.526046 5.123506 4.274973 2.442625 0.000000 5.612709 6.979829 6.492089 5.312994 6.596508 6.618617 4.320184 2.871826 7.795986 6.397012 5.956426 5.125567 2.463076 2.456094 7.940359 5.090764 4.915361 3.770114 1.394847 1.430128 0.000000 2.459272 3.292615 2.636413 1.101830 2.142292 2.711067 2.173508 2.699011 3.503941 3.701911 2.142908 3.424262 4.132558 2.605910 3.929995 3.727138 4.627354 4.902216 5.087016 3.940028 5.020070 0.000000 3.676651 2.946427 2.765370 2.169026 1.106859 2.183584 3.526588 4.709992 2.875718 4.219942 2.653050 4.038740 5.974053 5.039502 3.875242 4.957243 5.447537 6.259874 7.183169 6.407461 7.371679 2.503007 0.000000 4.175072 2.827534 3.465674 2.202674 1.104494 2.180669 2.846217 4.257894 4.083497 4.629866 2.830611 2.745011 5.224593 5.070439 5.315168 5.044838 4.080348 5.132876 6.589458 6.439165 7.104504 3.075792 1.761985 0.000000 5.174107 4.834241 2.114907 2.771816 2.167146 1.104479 2.812776 3.633651 3.393028 2.533888 4.220607 3.054779 4.427774 4.323649 4.630222 2.706533 3.970520 4.555382 5.565148 5.461729 6.004821 3.001408 3.085947 2.544687 0.000000 5.768781 5.052488 2.164991 3.522394 2.181426 1.119175 4.140758 5.190524 2.647012 2.948134 4.695698 4.283648 6.120476 5.750947 4.163637 3.878101 5.370934 6.178339 7.300713 6.972647 7.672219 3.763046 2.558510 2.440411 1.782706 0.000000 6.592167 6.541466 2.161920 4.891373 3.894709 2.925618 5.883194 6.594361 1.120025 2.648359 5.951987 6.504894 7.729560 6.581239 2.191085 4.167576 7.645815 8.181565 8.644567 7.628576 8.605722 4.523669 3.638023 4.633352 3.761199 2.699687 0.000000 5.124159 4.970337 2.113134 3.713970 2.739113 2.524180 5.004106 5.890917 1.105484 3.391656 4.470237 5.689470 7.179072 5.893457 2.161380 4.636528 7.002695 7.642723 8.207350 7.100294 8.180176 3.450537 2.113019 3.543673 3.602424 2.581712 1.779937 0.000000 7.001436 7.077606 2.162657 4.872252 4.199349 2.684766 5.167993 5.557549 2.892421 1.120622 6.323208 5.649749 6.316134 5.732809 3.848488 2.189988 6.399856 6.690601 7.080222 6.558386 7.191423 4.559971 4.633550 4.827004 2.652259 2.746319 2.648552 3.742532 0.000000 6.616034 7.218496 2.106122 4.936659 4.615759 3.398409 5.453137 5.586439 2.531237 1.105274 6.274416 6.309395 6.532704 5.305672 2.723038 2.160339 7.157895 7.248520 7.092147 5.987223 6.856053 4.253150 4.831564 5.521398 3.608671 3.803934 2.631150 3.607696 1.781831 0.000000 4.460633 3.194576 4.757066 2.732676 2.734481 3.485563 2.163252 3.453900 5.773274 5.575955 3.230646 1.094717 3.928403 4.695206 6.917907 5.421917 2.175858 3.424249 5.363277 5.912916 6.199548 3.762095 3.652610 2.078633 3.138292 3.938503 6.347999 5.442108 5.786416 6.588430 0.000000 2.801205 4.506693 4.010413 2.684888 4.029217 4.365653 2.787872 2.194440 4.984969 4.561265 3.270660 4.175295 3.471704 1.092913 4.992314 3.999005 4.957693 4.682929 3.925054 2.150835 3.439654 1.960079 4.454720 4.844708 4.314591 5.478706 5.995624 5.175556 5.565975 4.927177 4.897839 0.000000 4.819456 5.759712 2.786213 4.209605 4.144184 3.983910 5.435237 5.774718 2.183331 3.622324 4.857553 6.567936 7.144002 5.167400 1.104116 4.501202 7.784949 8.027843 7.818186 6.074133 7.367566 3.337837 3.695795 5.211859 4.767490 4.556790 3.108502 2.504872 4.481297 3.290051 6.693245 4.231924 0.000000 6.352364 7.178028 2.833523 5.287224 5.010494 4.277870 6.262691 6.485495 2.207064 2.936213 6.257103 7.305465 7.693540 5.917927 1.104933 4.004060 8.386214 8.550297 8.262268 6.652040 7.811132 4.434061 4.763352 6.040216 4.912960 4.664667 2.577444 3.099360 3.633321 2.146879 7.476793 5.176231 1.785594 0.000000 6.362837 6.899450 3.479525 5.533732 5.011113 4.616802 6.804064 7.311387 2.188191 4.136695 6.198348 7.761622 8.640237 6.847958 1.106168 5.399264 9.010605 9.392031 9.383736 7.770068 9.008461 4.841311 4.395473 5.952497 5.528883 4.784101 2.510973 2.497500 4.650815 3.622564 7.712027 5.968538 1.795720 1.784108 0.000000 5.489920 6.450726 2.785589 3.978280 4.398608 3.576039 3.913286 3.505658 4.019369 2.184799 5.340058 4.924504 4.285223 3.126453 4.233165 1.103682 5.507723 5.231235 4.640563 3.611109 4.355169 3.282497 4.995190 5.258178 3.247701 4.477044 4.593448 4.783843 3.109601 2.513015 5.577001 3.123361 4.138972 3.888795 5.329864 0.000000 5.943027 6.297589 2.856150 3.894908 3.976992 2.930383 3.475284 3.406198 4.296411 2.210784 5.397031 4.017299 3.878995 3.758234 5.066708 1.104630 4.434912 4.364303 4.546956 4.436770 4.795136 3.668106 4.831245 4.539423 2.138380 3.656103 4.649598 4.927821 2.574423 3.101245 4.590456 4.026885 5.164344 4.900249 6.116544 1.781584 0.000000 7.144710 7.793030 3.480388 5.320384 5.362551 4.135542 5.106057 4.809036 4.618147 2.183958 6.797195 5.783225 5.240765 4.729381 5.028250 1.106161 6.154150 5.900841 5.535073 5.060431 5.454774 4.811030 6.019407 6.067477 3.621830 4.708317 4.781788 5.528048 2.512409 2.486179 6.353215 4.881560 5.288110 4.485233 6.031574 1.795620 1.783140 0.000000 6.196992 5.321717 6.518240 4.730862 5.037546 5.362779 3.451705 3.955025 7.776201 6.895182 5.266396 2.184802 3.450042 5.390272 8.886035 6.259102 1.095362 2.166091 4.654761 6.193513 5.891461 5.571593 6.055356 4.499254 4.586388 5.813161 8.269915 7.659215 7.010968 7.952050 2.490656 6.035954 8.672893 9.240824 9.795512 6.452174 5.210904 6.925978 0.000000 6.620553 6.603167 7.125180 5.502911 6.283782 6.392988 3.960907 3.485407 8.555841 7.172193 6.150219 3.445432 2.185511 4.659103 9.381682 6.063742 2.169790 1.096562 2.709128 4.899427 4.099673 5.978976 7.332904 6.139192 5.474893 7.108671 9.142611 8.688724 7.478730 8.094029 4.335195 5.626929 9.060447 9.504142 10.417627 6.019943 5.097847 6.511837 2.509633 0.000000 6.733219 7.516079 7.424458 6.065851 7.169535 7.167638 4.679514 3.482444 8.858514 7.270578 6.734028 4.891363 2.182986 3.929552 9.319504 5.900987 4.091909 2.702868 1.096802 3.443469 2.167942 6.127405 8.122570 7.381785 6.323575 8.085647 9.548923 9.179295 7.818127 7.950662 5.964201 5.021767 8.875167 9.245461 10.407005 5.516108 5.246039 6.179700 4.797101 2.455910 0.000000 4.888005 6.777720 5.937538 5.070602 6.395753 6.469335 4.699118 3.459703 6.966767 5.975633 5.593957 5.906821 3.937799 2.161384 6.716611 4.958349 6.195118 5.370458 3.430717 1.095677 2.189161 4.393583 6.895117 7.164314 6.181310 7.575728 7.881376 7.379322 6.979979 6.140866 6.844727 2.471166 5.991283 6.556396 7.705370 3.926037 5.089850 5.418347 7.272281 5.976269 4.344565 0.000000 6.543861 8.020483 7.411997 6.380413 7.664689 7.631177 5.415713 3.967280 8.691064 7.200661 6.989576 6.194681 3.458341 3.442781 8.729787 5.836723 5.889242 4.656388 2.166797 2.192164 1.095540 6.026032 8.419244 8.194120 7.007143 8.679786 9.483439 9.133799 7.995821 7.566790 7.275554 4.334102 8.151295 8.509452 9.791081 5.078122 5.626553 6.047099 6.814624 4.799955 2.506297 2.516328 0.000000 0.996399 2.392032 5.913662 3.289018 4.411320 5.718672 4.003798 4.419634 6.335587 7.118241 1.970680 4.843240 5.573512 4.273282 6.470375 7.089374 5.896089 6.210444 6.397106 5.292834 6.288299 3.435596 4.310063 4.774151 6.060203 6.557751 7.399239 5.835014 7.949152 7.571601 4.990494 3.700811 5.570071 7.187877 7.046140 6.481363 6.914468 8.140007 6.685414 7.182186 7.344138 5.579523 7.173411 0.000000 C18H23NO2 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 0 262.19809999999984 AuxInfo=1/0/N:15,16,9,10,21,20,17,19,18,14,12,5,6,13,8,7,4,11,3,1,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.3,21.1/rA:44OO1NCCCC3C3CCC3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3s5;s4;s7;s3;s3;s1s2s4;s7;s8;s8;s9;s10;s12;s13s17;s13;s14;s19s20;s4;s5;s5;s6;s6;s9;s9;s10;s10;s12;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3730246 0.2324263 0.1973475 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= 14878 NPrTT= 75201 LenC2= 13500 LenP2D= 42819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.92D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 248 248 248 250 252 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.303841802877 -903.447272450949 -0.143430648071 -903.559673115813 -0.112400664864 -902.590237991449 0.969435124364 -903.624434017701 -1.034196026252 -903.714512078412 -0.090078060711 -903.718600446342 -0.004088367930 -903.719652732151 -0.001052285809 -903.719737860615 -0.000085128464 -903.719744133134 -0.000006272518 -903.719893331067 -0.000149197934 -903.719892735967 0.000000595101 -903.719893836323 -0.000001100356 -903.719894107514 -0.000000271191 -903.719894177134 -0.000000069620 -903.719894180742 -0.000000003608 -903.719894181065 -0.000000000323 -903.719894181104 -0.000000000039 -903.719894181097 0.000000000007 -903.719894181 19 8.990844444630e+02 -5.493065799801e+03 1.995583217259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796282. IVT= 219258 IEndB= 219258 NGot= 2818572288 MDV= 2277263175 LenX= 2277263175 LenY= 2277197198 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589880. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.56D+02 1.16D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 9.16D+01 2.74D+00. 132 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.22D-01 4.96D-02. 132 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.26D-04 8.75D-04. 74 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.77D-08 1.08D-05. 6 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.11D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.36D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 611 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.094 33.287 197.825 10.897 -32.582 203.340 368.323 87.571 369.961 32.619 -114.637 425.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3764.700S 2017-06-25T19:04:11.000+02:00 -18.80845 -18.76400 -13.98349 -10.03353 -9.92143 -9.91967 -9.91784 -9.91655 -9.91586 -9.91506 -9.91321 -9.90679 -9.90635 -9.90602 -9.90557 -9.90536 -9.90428 -9.90229 -9.89825 -9.88100 -9.87456 -1.01313 -0.93303 -0.83084 -0.79632 -0.75318 -0.73262 -0.69404 -0.68168 -0.67105 -0.66635 -0.64357 -0.62560 -0.56835 -0.56506 -0.55480 -0.55234 -0.54491 -0.51314 -0.49097 -0.46514 -0.45541 -0.44916 -0.43924 -0.42623 -0.42143 -0.41045 -0.40513 -0.39611 -0.39242 -0.38217 -0.38133 -0.37288 -0.36681 -0.36205 -0.35528 -0.34735 -0.34092 -0.33557 -0.32786 -0.32728 -0.31818 -0.31700 -0.30824 -0.30498 -0.30247 -0.29275 -0.28878 -0.28608 -0.28000 -0.27891 -0.27307 -0.25442 -0.22917 -0.22155 -0.19287 -0.15963 -0.07420 -0.04560 -0.04151 -0.00698 0.03952 0.04848 0.08050 0.08369 0.08979 0.09934 0.10283 0.11059 0.11133 0.11622 0.11835 0.12535 0.13086 0.13157 0.13458 0.13570 0.13887 0.14779 0.15442 0.15769 0.15895 0.17058 0.17372 0.17855 0.18635 0.18776 0.18862 0.19315 0.19436 0.19995 0.20705 0.20876 0.21695 0.22239 0.22701 0.23030 0.23387 0.24509 0.25032 0.25528 0.25918 0.27148 0.28033 0.28574 0.28922 0.29502 0.29782 0.30492 0.31266 0.31746 0.32614 0.32812 0.32853 0.34099 0.35157 0.35362 0.35704 0.36168 0.36638 0.37545 0.38239 0.38379 0.39139 0.39393 0.39866 0.40157 0.40649 0.41574 0.41801 0.42847 0.43256 0.43715 0.44193 0.44668 0.45065 0.46040 0.46647 0.47007 0.47899 0.48251 0.50098 0.50925 0.51155 0.52145 0.53854 0.55212 0.55468 0.57070 0.58331 0.59312 0.60950 0.61310 0.62425 0.62719 0.64616 0.65335 0.69082 0.69788 0.71219 0.72465 0.74504 0.75245 0.76771 0.78262 0.79786 0.80868 0.83166 0.84411 0.85790 0.86692 0.88964 0.90473 0.90591 0.91280 0.94282 0.95041 0.95467 0.96967 0.97989 0.98206 0.98962 1.00737 1.01024 1.01473 1.03703 1.04854 1.06509 1.07612 1.08298 1.09320 1.11995 1.12653 1.12883 1.15938 1.16037 1.17394 1.18898 1.19230 1.22257 1.25442 1.26041 1.28316 1.30667 1.31903 1.34475 1.37342 1.38339 1.41738 1.44760 1.48914 1.50065 1.54659 1.62159 1.73223 22.28159 22.45465 22.48465 22.50976 22.56579 22.57268 22.57973 22.58912 22.62619 22.63937 22.65601 22.66899 22.68031 22.69956 22.70737 22.74951 22.77207 22.80384 31.54983 41.46042 41.54673 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 44 O O 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 H H H H -0.416131 -0.230947 -0.117489 -0.259336 -0.488663 -0.359221 0.348500 0.161790 -0.313865 -0.312907 0.151185 -0.393286 0.410350 -0.360736 -0.678185 -0.671004 -0.260038 -0.466533 -0.434630 -0.276094 -0.244284 0.275735 0.211483 0.226322 0.219962 0.191121 0.187798 0.206667 0.182548 0.200026 0.238059 0.243956 0.223972 0.209597 0.207336 0.234154 0.216300 0.203650 0.226837 0.239483 0.237005 0.227560 0.227873 0.374081 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 O O N C C C C C C C C C C C C C C C C C C -0.042050 -0.230947 -0.117489 0.016399 -0.050858 0.051862 0.348500 0.161790 0.080601 0.069666 0.151185 -0.155228 0.410350 -0.116779 -0.037281 -0.016901 -0.033201 -0.227050 -0.197625 -0.048534 -0.016411 0.00000 2.05878336e-01 -7.08116346e-01 -2.47099635e-02 2.19093548e+02 3.32870262e+01 1.97824697e+02 1.08969440e+01 -3.25824133e+01 2.03339866e+02 -14.0342 -5.1031 -3.8474 -0.0003 -0.0002 0.0006 17.1409 21.4416 34.2543 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4377 20.8829 34.2370 40.4888 53.0017 73.8029 79.3947 83.7662 121.5694 133.7190 158.2769 177.9706 202.8285 218.4038 238.8421 258.8898 289.7817 295.5595 331.5132 334.6318 402.9682 411.9492 427.4806 429.1781 460.6728 471.0501 489.5877 501.8463 521.5316 538.6689 578.1042 608.3395 622.0009 647.5965 680.3423 706.2635 741.3520 753.3780 784.6638 789.2561 789.7294 795.9184 805.9026 813.1152 868.1752 877.2451 903.0848 912.6870 918.5019 935.4893 961.5689 983.4296 991.6961 995.1803 1006.0341 1032.3466 1040.0519 1047.7532 1073.1143 1074.8376 1084.7478 1085.8363 1105.5336 1115.1599 1151.0127 1152.7367 1177.4200 1185.4740 1195.4364 1212.3045 1220.9965 1236.6686 1243.2352 1265.4832 1268.2850 1283.2347 1291.4390 1313.3334 1330.0037 1345.1372 1362.1135 1365.7981 1373.9798 1381.3133 1387.1350 1389.6300 1404.7098 1417.0947 1441.9252 1454.8717 1462.8672 1463.5505 1465.4976 1472.9379 1479.6114 1481.6550 1487.2691 1490.9250 1517.1537 1585.1908 1598.7580 1632.4273 1654.6622 2848.4185 2855.4832 2869.4698 2983.1685 2985.6441 3005.6349 3029.1815 3032.6671 3046.2715 3058.2109 3071.2182 3076.1371 3077.4725 3089.6536 3093.0142 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