Gaussian 09 GINC-KIMIK2068 CBGUSER 000210194 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 331.69049999999976 0 1 AuxInfo=1/0/N:15,12,19,25,18,24,13,11,16,23,14,22,10,8,6,9,21,5,7,20,17,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:44ClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7;s5;s8;s6;s10s11;s7;s8;s9;s2s4s9;s14;s16s18;s4;s1s20;s20;s21;s22;s23s24;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3834.inp" -scrdir="/scratch/" chk=000210194.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210194 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R46 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 18 18 19 20 20 21 22 22 23 23 24 24 25 21 17 5 7 26 17 20 40 6 10 8 12 9 14 11 15 16 17 13 27 13 28 29 30 31 32 18 33 34 35 36 19 37 19 38 39 21 22 23 24 41 25 42 25 43 44 1.7272 1.2258 1.4373 1.3898 1.0362 1.4146 1.4248 1.0265 1.4157 1.4051 1.411 1.4941 1.4264 1.4265 1.4038 1.4957 1.4109 1.4798 1.394 1.0891 1.3955 1.0884 1.1008 1.1003 1.0978 1.0895 1.3803 1.0895 1.0979 1.0999 1.0999 1.3841 1.0929 1.4107 1.0917 1.0862 1.4141 1.4093 1.3953 1.3938 1.0976 1.3961 1.091 1.3996 1.0908 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 17 17 20 3 3 6 5 5 8 3 3 9 6 6 11 7 7 16 5 5 13 8 8 13 6 6 6 29 29 30 10 10 11 7 7 18 8 8 8 34 34 35 9 9 19 2 2 4 14 14 19 16 16 18 4 4 21 1 1 20 20 20 24 21 21 25 22 22 25 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 7 26 26 20 40 40 6 10 10 8 12 12 9 14 14 11 15 15 16 17 17 13 27 27 13 28 28 29 30 31 30 31 31 11 32 32 18 33 33 34 35 36 35 36 36 19 37 37 4 9 9 19 38 38 18 39 39 21 22 22 20 23 23 24 41 41 25 42 42 25 43 43 24 44 44 125.0549 116.1019 118.5607 126.0454 117.4903 116.4458 119.2685 119.4272 121.2199 118.3359 120.2939 121.3682 119.7308 121.3117 118.9545 120.0875 120.9738 118.9387 118.8288 120.3361 120.8034 119.4149 120.2293 120.3489 120.6889 119.7419 119.5688 112.2937 111.0622 112.7142 107.3511 105.9098 107.156 120.2397 119.7866 119.9712 120.3781 119.5305 120.0628 112.6689 111.3077 111.2456 106.9339 106.9221 107.4739 121.5374 119.2568 119.2011 121.1938 123.572 115.211 120.7963 119.9703 119.229 119.4475 120.7378 119.8124 119.4474 122.5584 117.9935 120.6458 117.7822 121.5719 120.3086 119.8091 119.8823 119.5474 119.9436 120.509 120.9139 119.3063 119.7798 119.6646 120.0493 120.2862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 26 26 5 5 26 26 20 20 40 40 17 17 40 40 3 3 10 10 3 3 6 6 5 5 12 12 5 5 5 8 8 8 3 3 14 14 3 3 9 9 6 6 15 15 6 6 6 11 11 11 7 7 17 17 7 7 16 16 5 5 27 27 8 8 28 28 7 7 33 33 9 9 37 37 14 14 38 38 4 4 22 22 4 4 21 21 1 1 20 20 20 20 41 41 21 21 42 42 22 22 43 43 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 5 5 5 5 7 7 7 7 17 17 17 17 20 20 20 20 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 10 6 10 9 14 9 14 2 9 2 9 21 22 21 22 8 12 8 12 13 27 13 27 11 15 11 15 29 30 31 29 30 31 16 17 16 17 18 33 18 33 13 28 13 28 34 35 36 34 35 36 19 37 19 37 2 4 2 4 11 32 11 32 10 32 10 32 19 38 19 38 18 39 18 39 16 39 16 39 1 23 1 23 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 131.4483 -51.8505 -42.3346 134.3666 171.5111 -9.1254 -14.846 164.5175 5.433 -176.2613 -172.9413 5.3645 179.5302 -0.173 -2.0805 178.2163 175.8631 -3.6218 -0.7771 179.738 -176.8878 2.1572 -0.2529 178.7921 1.2794 -178.7639 -179.2415 0.7152 -36.5122 83.7057 -156.0374 144.0188 -95.7633 24.4936 176.5891 -1.3787 -2.7894 179.2428 -177.9614 0.0959 1.4069 179.4642 -0.7726 179.4628 179.2698 -0.4948 177.6369 -62.2491 57.5822 -2.4059 117.7081 -122.4606 2.5001 -176.7041 -179.5419 1.2539 32.5335 -145.7271 -145.3938 36.3457 0.7899 -179.7809 -178.254 1.1752 -0.2837 -179.7119 179.4813 0.0531 0.364 179.603 -177.683 1.556 -0.745 179.8096 178.4596 -0.9857 -0.7193 178.7312 -179.9639 -0.5133 0.0676 -179.8522 179.7842 -0.1356 179.7679 -0.3275 0.0606 179.9652 -179.8142 0.1591 0.1079 -179.9189 0.0405 179.9982 -179.8641 0.0937 -0.0034 179.9995 -179.9765 0.0264 -0.0703 179.9268 179.9722 -0.0308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 264 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= 18528 NPrTT= 94109 LenC2= 15109 LenP2D= 46535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.88D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00544 0.00856 0.01070 0.01361 0.01435 0.01479 0.01500 0.01506 0.01540 0.01642 0.01762 0.01774 0.01880 0.01959 0.01978 0.02002 0.02009 0.02027 0.02039 0.02055 0.02067 0.02090 0.02100 0.02105 0.02114 0.02128 0.02130 0.02141 0.02146 0.02152 0.02167 0.02175 0.02240 0.02501 0.04018 0.05385 0.07102 0.07122 0.07216 0.07318 0.14157 0.15349 0.15665 0.15986 0.15994 0.15995 0.15997 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16022 0.16048 0.16059 0.16091 0.16114 0.16205 0.19563 0.21891 0.21987 0.22050 0.22604 0.22803 0.22968 0.23267 0.23436 0.24114 0.24343 0.24760 0.24950 0.24986 0.25049 0.26558 0.27988 0.28880 0.32596 0.33005 0.33461 0.33583 0.33669 0.33700 0.33770 0.33862 0.33968 0.34158 0.34498 0.34623 0.34700 0.34724 0.34886 0.34901 0.34998 0.35059 0.35245 0.35309 0.35771 0.37972 0.38913 0.39554 0.40736 0.40982 0.41394 0.41520 0.42151 0.42451 0.42669 0.42919 0.43475 0.43691 0.44010 0.44771 0.45149 0.45396 0.46090 0.46192 0.46374 0.46962 0.47481 0.49322 0.50640 0.55845 0.83905 0.85457 RFO step: Lambda=-1.16143890D-07. 1 2 3 0.00182929 0.00000239 0.00000000 0.00000084 0.00000011 0.00000011 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 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 3.48097 2.43265 2.68695 2.63018 1.96106 2.63828 2.67035 1.93525 2.70649 2.68377 2.69288 2.87254 2.74093 2.70413 2.68080 2.87510 2.69399 2.81397 2.65972 2.06724 2.66745 2.07121 2.08964 2.09552 2.07968 2.07061 2.64835 2.06466 2.08483 2.09181 2.09044 2.65181 2.07294 2.68281 2.07089 2.06746 2.69123 2.69166 2.64941 2.66399 2.06128 2.67267 2.06678 2.67036 2.06949 2.06809 2.24966 2.06645 1.96617 2.24672 2.03851 1.99757 2.05258 2.12604 2.10272 2.07846 2.07745 2.12727 2.08844 2.13067 2.06331 2.08786 2.11692 2.07839 2.07394 2.09468 2.11429 2.09130 2.09408 2.09693 2.10893 2.08158 2.09262 1.93748 1.95151 1.95313 1.86143 1.88620 1.86981 2.09685 2.08909 2.09705 2.11582 2.07657 2.08967 1.93217 1.95230 1.95243 1.87602 1.87915 1.86797 2.13009 2.09186 2.06011 2.11767 2.13793 2.02741 2.10892 2.08070 2.09320 2.07390 2.10231 2.10661 2.07153 2.16705 2.04460 2.07319 2.06410 2.14589 2.10030 2.05932 2.12355 2.07608 2.09305 2.11405 2.11556 2.07493 2.09269 2.08394 2.08909 2.11015 2.61169 -0.59494 -0.57931 2.49725 2.88367 -0.30053 -0.21083 2.88815 0.10851 -3.05281 -3.00120 0.12067 3.12827 -0.01160 -0.04459 3.09873 3.08618 -0.05190 0.00872 -3.12936 -3.09636 0.00051 -0.02165 3.07522 0.01034 -3.13696 -3.13487 0.00101 -0.83912 1.23729 -2.94811 2.30609 -1.90068 0.19710 3.07459 -0.04208 -0.02603 3.14049 -3.09172 -0.00139 0.00785 3.09818 -0.01679 3.13589 3.13039 -0.00013 3.11526 -1.07611 1.01938 -0.03201 2.05981 -2.12789 0.03175 -3.05774 -3.13506 0.05864 0.32560 -2.79602 -2.79048 0.37108 0.01533 3.13570 -3.08146 0.03891 0.00389 -3.11639 3.13433 0.01406 0.00608 3.11869 -3.08387 0.02874 -0.01794 -3.13105 3.07246 -0.04065 -0.00137 3.11167 -3.11378 -0.00074 0.00090 -3.13805 3.14090 0.00194 3.13562 -0.01249 -0.00428 3.13080 -3.13835 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0.00000 0.00003 -0.00003 -0.00089 -0.00098 -0.00015 -0.00025 0.00079 0.00088 0.00009 0.00018 -0.00006 0.00038 -0.00042 0.00002 -0.00029 -0.00034 0.00007 0.00002 0.00005 0.00015 0.00015 0.00024 -0.00001 0.00008 -0.00011 -0.00002 -0.00010 0.00003 -0.00020 -0.00007 -0.00013 -0.00001 -0.00003 -0.00003 0.00009 0.00007 -0.00003 -0.00003 -0.00012 -0.00013 0.00005 -0.00004 0.00014 0.00005 0.00001 -0.00001 -0.00011 -0.00013 0.00056 0.00065 0.00062 0.00069 0.00077 0.00075 0.00004 -0.00010 0.00005 -0.00010 -0.00049 -0.00093 -0.00049 -0.00093 0.00003 0.00007 -0.00006 -0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00007 -0.00003 0.00001 0.00006 0.00002 -0.00013 0.00017 0.00001 -0.00001 0.00015 -0.00005 0.00010 0.00000 -0.00001 0.00005 0.00003 0.00002 0.00008 -0.00003 0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00007 0.00000 -0.00002 -0.00003 -0.00005 0.00001 0.00003 0.00002 0.00004 0.00004 -0.00009 0.00009 -0.00007 -0.00005 0.00011 -0.00004 -0.00002 -0.00005 -0.00002 0.00018 -0.00009 0.00006 0.00003 -0.00001 0.00003 0.00004 -0.00003 -0.00003 0.00001 0.00005 0.00001 0.00002 0.00004 -0.00007 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00012 -0.00002 0.00019 -0.00005 0.00007 -0.00003 0.00005 -0.00018 0.00012 -0.00006 -0.00024 0.00030 0.00011 -0.00010 0.00000 -0.00009 0.00021 -0.00013 -0.00007 -0.00004 0.00011 -0.00004 -0.00002 0.00006 0.00010 -0.00004 -0.00006 -0.00008 -0.00001 0.00012 -0.00010 0.00003 0.00003 -0.00004 0.00004 -0.00001 0.00003 -0.00005 0.00002 -0.00006 0.00017 0.00004 -0.00008 -0.00008 0.00000 0.00006 0.00002 -0.00008 -0.00001 0.00012 -0.00012 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00006 0.00007 -0.00001 0.00009 -0.00006 -0.00003 0.00002 0.00005 -0.00007 0.00004 -0.00006 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00007 -0.00003 -0.00164 -0.00186 -0.00048 -0.00070 0.00095 0.00118 -0.00015 0.00008 0.00002 -0.00038 0.00003 -0.00037 0.00002 -0.00010 0.00001 -0.00011 -0.00031 -0.00003 -0.00009 0.00020 0.00030 0.00017 0.00008 -0.00005 0.00008 0.00008 -0.00022 -0.00021 -0.00044 -0.00063 -0.00051 -0.00015 -0.00034 -0.00022 0.00021 0.00003 -0.00001 -0.00019 -0.00020 -0.00012 0.00003 0.00011 -0.00006 -0.00008 -0.00006 -0.00008 0.00121 0.00118 0.00132 0.00122 0.00118 0.00132 -0.00005 -0.00016 0.00012 0.00001 -0.00001 0.00039 -0.00019 0.00022 -0.00006 -0.00013 0.00007 0.00000 0.00005 0.00012 0.00007 0.00014 0.00002 -0.00003 -0.00006 -0.00010 0.00010 0.00000 0.00021 0.00011 -0.00008 0.00002 -0.00004 0.00006 -0.00010 -0.00013 0.00001 -0.00002 0.00013 0.00020 0.00002 0.00009 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00009 -0.00007 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00024 -0.00016 0.00018 -0.00017 0.00007 0.00017 -0.00001 -0.00002 -0.00018 0.00003 0.00024 -0.00016 0.00012 0.00001 -0.00007 -0.00006 0.00006 -0.00018 -0.00009 0.00000 0.00010 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00005 -0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00004 0.00007 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00013 0.00001 0.00019 -0.00013 0.00030 -0.00016 0.00011 -0.00028 0.00015 -0.00009 -0.00010 0.00019 -0.00002 0.00002 0.00001 -0.00006 0.00012 -0.00006 -0.00010 0.00001 0.00009 -0.00004 -0.00009 0.00013 0.00008 0.00002 -0.00010 0.00008 -0.00003 0.00023 -0.00008 -0.00019 -0.00003 -0.00004 0.00009 -0.00005 0.00002 0.00004 -0.00006 0.00004 0.00022 -0.00003 -0.00010 -0.00014 -0.00001 0.00009 0.00004 -0.00013 -0.00016 0.00016 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00000 -0.00003 0.00017 -0.00014 0.00003 -0.00023 0.00019 0.00002 0.00009 -0.00010 -0.00010 0.00009 0.00001 0.00007 0.00000 -0.00007 -0.00004 0.00009 -0.00006 -0.00253 -0.00284 -0.00064 -0.00095 0.00174 0.00206 -0.00007 0.00026 -0.00004 0.00000 -0.00039 -0.00035 -0.00028 -0.00044 0.00008 -0.00009 -0.00027 0.00012 0.00006 0.00044 0.00029 0.00025 -0.00004 -0.00007 -0.00002 0.00011 -0.00041 -0.00029 -0.00057 -0.00064 -0.00054 -0.00018 -0.00025 -0.00015 0.00018 0.00000 -0.00014 -0.00031 -0.00015 -0.00016 0.00017 0.00016 -0.00005 -0.00009 -0.00017 -0.00021 0.00178 0.00183 0.00194 0.00190 0.00196 0.00207 0.00000 -0.00026 0.00017 -0.00008 -0.00050 -0.00054 -0.00068 -0.00071 -0.00003 -0.00006 0.00001 -0.00001 0.00007 0.00010 0.00011 0.00014 -0.00006 -0.00005 -0.00005 -0.00005 0.00012 -0.00013 0.00037 0.00012 -0.00009 0.00017 -0.00009 0.00016 -0.00009 -0.00014 0.00006 0.00001 0.00016 0.00028 0.00000 0.00012 -0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00015 -0.00014 -0.00002 -0.00003 -0.00004 -0.00004 0.00003 0.00004 0.00002 0.00003 3.48121 2.43249 2.68712 2.63002 1.96113 2.63845 2.67034 1.93523 2.70631 2.68380 2.69313 2.87238 2.74105 2.70414 2.68073 2.87504 2.69405 2.81379 2.65963 2.06725 2.66755 2.07120 2.08966 2.09551 2.07967 2.07062 2.64833 2.06466 2.08483 2.09177 2.09049 2.65178 2.07293 2.68284 2.07090 2.06746 2.69119 2.69173 2.64943 2.66396 2.06127 2.67271 2.06675 2.67038 2.06950 2.06810 2.24953 2.06646 1.96635 2.24659 2.03881 1.99741 2.05269 2.12575 2.10288 2.07837 2.07735 2.12746 2.08842 2.13069 2.06332 2.08780 2.11705 2.07833 2.07384 2.09470 2.11438 2.09125 2.09399 2.09707 2.10901 2.08160 2.09252 1.93756 1.95148 1.95335 1.86135 1.88601 1.86978 2.09681 2.08918 2.09700 2.11584 2.07660 2.08961 1.93221 1.95252 1.95240 1.87592 1.87901 1.86795 2.13018 2.09190 2.05998 2.11751 2.13809 2.02741 2.10894 2.08069 2.09319 2.07386 2.10236 2.10661 2.07151 2.16722 2.04445 2.07323 2.06387 2.14608 2.10032 2.05940 2.12345 2.07598 2.09315 2.11406 2.11563 2.07493 2.09262 2.08390 2.08919 2.11010 2.60917 -0.59778 -0.57994 2.49629 2.88541 -0.29847 -0.21089 2.88841 0.10847 -3.05281 -3.00159 0.12032 3.12800 -0.01203 -0.04451 3.09864 3.08591 -0.05178 0.00878 -3.12891 -3.09607 0.00076 -0.02168 3.07515 0.01032 -3.13685 -3.13529 0.00072 -0.83970 1.23665 -2.94865 2.30591 -1.90093 0.19695 3.07476 -0.04208 -0.02616 3.14017 -3.09187 -0.00155 0.00802 3.09834 -0.01683 3.13580 3.13021 -0.00034 3.11703 -1.07428 1.02132 -0.03011 2.06176 -2.12582 0.03174 -3.05800 -3.13488 0.05856 0.32510 -2.79655 -2.79116 0.37037 0.01530 3.13564 -3.08145 0.03889 0.00396 -3.11629 3.13444 0.01419 0.00602 3.11864 -3.08392 0.02870 -0.01782 -3.13118 3.07283 -0.04053 -0.00145 3.11184 -3.11387 -0.00058 0.00081 -3.13819 3.14095 0.00195 3.13577 -0.01221 -0.00428 3.13092 -3.13839 0.00191 0.00063 3.14093 0.00416 -3.14093 -3.13080 0.00729 -0.00089 -3.14107 -3.14118 0.00183 -0.00148 3.13867 -3.13954 0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000016 0.008677 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.547899e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 18 18 19 20 20 21 22 22 23 23 24 24 25 21 17 5 7 26 17 20 40 6 10 8 12 9 14 11 15 16 17 13 27 13 28 29 30 31 32 18 33 34 35 36 19 37 19 38 39 21 22 23 24 41 25 42 25 43 44 1.842 1.2873 1.4219 1.3918 1.0377 1.3961 1.4131 1.0241 1.4322 1.4202 1.425 1.5201 1.4504 1.431 1.4186 1.5214 1.4256 1.4891 1.4075 1.0939 1.4116 1.096 1.1058 1.1089 1.1005 1.0957 1.4014 1.0926 1.1032 1.1069 1.1062 1.4033 1.097 1.4197 1.0959 1.0941 1.4241 1.4244 1.402 1.4097 1.0908 1.4143 1.0937 1.4131 1.0951 1.0944 -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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 7 17 17 20 3 3 6 5 5 8 3 3 9 6 6 11 7 7 16 5 5 13 8 8 13 6 6 6 29 29 30 10 10 11 7 7 18 8 8 8 34 34 35 9 9 19 2 2 4 14 14 19 16 16 18 4 4 21 1 1 20 20 20 24 21 21 25 22 22 25 23 23 24 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 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 25 25 25 7 26 26 20 40 40 6 10 10 8 12 12 9 14 14 11 15 15 16 17 17 13 27 27 13 28 28 29 30 31 30 31 31 11 32 32 18 33 33 34 35 36 35 36 36 19 37 37 4 9 9 19 38 38 18 39 39 21 22 22 20 23 23 24 41 41 25 42 42 25 43 43 24 44 44 128.8962 118.3989 112.653 128.7276 116.7981 114.4521 117.6041 121.8128 120.4772 119.0868 119.0291 121.8838 119.6591 122.0785 118.219 119.6253 121.2908 119.0831 118.828 120.0165 121.1397 119.8225 119.9821 120.1455 120.833 119.2657 119.8983 111.0092 111.8133 111.906 106.6521 108.0712 107.1321 120.1407 119.6962 120.1519 121.2274 118.9784 119.7293 110.7054 111.8586 111.8662 107.4879 107.6674 107.0266 122.0452 119.8545 118.0356 121.3335 122.4943 116.1621 120.8323 119.2155 119.9314 118.826 120.4536 120.7 118.69 124.1629 117.1469 118.7851 118.2644 122.9504 120.3382 117.9902 121.6705 118.9507 119.9231 121.1262 121.2126 118.8847 119.9024 119.4008 119.6963 120.9029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 26 26 5 5 26 26 20 20 40 40 17 17 40 40 3 3 10 10 3 3 6 6 5 5 12 12 5 5 5 8 8 8 3 3 14 14 3 3 9 9 6 6 15 15 6 6 6 11 11 11 7 7 17 17 7 7 16 16 5 5 27 27 8 8 28 28 7 7 33 33 9 9 37 37 14 14 38 38 4 4 22 22 4 4 21 21 1 1 20 20 20 20 41 41 21 21 42 42 22 22 43 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 5 5 5 5 7 7 7 7 17 17 17 17 20 20 20 20 6 6 6 6 10 10 10 10 8 8 8 8 12 12 12 12 12 12 9 9 9 9 14 14 14 14 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 10 6 10 9 14 9 14 2 9 2 9 21 22 21 22 8 12 8 12 13 27 13 27 11 15 11 15 29 30 31 29 30 31 16 17 16 17 18 33 18 33 13 28 13 28 34 35 36 34 35 36 19 37 19 37 2 4 2 4 11 32 11 32 10 32 10 32 19 38 19 38 18 39 18 39 16 39 16 39 1 23 1 23 24 41 24 41 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 149.6391 -34.0875 -33.1918 143.0816 165.2223 -17.2193 -12.0794 165.479 6.2169 -174.9132 -171.956 6.9138 179.2368 -0.6644 -2.5547 177.5441 176.8251 -2.9734 0.4995 -179.299 -177.4084 0.0291 -1.2403 176.1971 0.5925 -179.7346 -179.615 0.058 -48.0783 70.8917 -168.9142 132.129 -108.9009 11.2932 176.1609 -2.4112 -1.4913 179.9366 -177.1424 -0.0797 0.4497 177.5125 -0.9618 179.6731 179.3579 -0.0072 178.4911 -61.6565 58.4061 -1.8342 118.0182 -121.9192 1.819 -175.1954 -179.6256 3.3601 18.6555 -160.2 -159.8829 21.2616 0.8783 179.6624 -176.5549 2.2292 0.2228 -178.5558 179.5839 0.8053 0.3481 178.6879 -176.6929 1.6469 -1.0276 -179.3957 176.0387 -2.3293 -0.0783 178.2856 -178.4063 -0.0424 0.0518 -179.7971 179.96 0.1111 179.6576 -0.7158 -0.2451 179.3816 -179.8141 0.1113 0.0355 179.961 0.2395 -179.9616 -179.3731 0.4258 -0.0499 -179.9682 -179.9744 0.1073 -0.0867 179.8306 -179.8836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 331.69049999999976 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10.992369 12.697798 10.443119 13.810668 13.130057 12.456861 6.187540 10.383983 8.498156 4.612822 5.022115 0.000000 5.723790 4.660911 7.226546 4.664665 8.239889 8.325006 7.538147 9.497142 6.651537 9.328957 10.453261 7.417215 10.377877 8.932467 9.959418 7.431068 5.166739 9.491007 8.827542 3.442976 3.881788 2.162892 3.435001 1.095128 2.176944 6.252786 9.464660 11.385846 7.341653 6.427958 7.974318 11.255239 9.679496 10.942011 10.184064 9.324122 7.088602 10.585249 9.502540 5.487767 2.511615 4.352053 0.000000 4.968872 6.331388 8.912208 5.367135 10.063008 10.393817 8.906791 11.621000 7.750823 11.007181 12.443133 9.629046 12.162894 10.193276 12.242706 8.151802 6.374811 10.463649 9.530065 3.955925 3.418371 3.452603 2.175216 2.187009 1.094389 8.050913 10.930809 13.413916 9.462137 8.683331 10.297396 12.941461 11.085229 13.215575 12.503792 11.668353 7.520452 11.528220 9.978954 5.827507 4.364625 2.521882 2.521123 0.000000 0.3483887 0.0971551 0.0797886 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= 277 277 277 277 277 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 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= 18528 NPrTT= 94109 LenC2= 15092 LenP2D= 46323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.40D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 278 279 279 279 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1454.55732153556 -1454.56312998175 -0.005808446196 -1454.89253400891 -0.329404027162 -1454.81521724559 0.077316763327 -1455.02606778436 -0.210850538772 -1455.03954175324 -0.013473968885 -1455.04159385098 -0.002052097733 -1455.04195057287 -0.000356721891 -1455.04198829341 -0.000037720547 -1455.04202651665 -0.000038223237 -1455.04204014135 -0.000013624698 -1455.04203695234 0.000003189005 -1455.04204106243 -0.000004110090 -1455.04204116229 -0.000000099859 -1455.04204116548 -0.000000003186 -1455.04204116574 -0.000000000263 -1455.04204116579 -0.000000000043 -1455.04204116574 0.000000000041 -1455.04204117 18 1.449736221063e+03 -7.664871743960e+03 2.631457546495e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.51525029e-01 -7.67367450e-02 -1.34283286e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001594548 0.048359575 -0.005530137 0.019905291 -0.069113062 0.006849692 0.009390746 -0.013038540 -0.002474145 -0.001273620 -0.000759531 0.001858070 -0.014933468 0.004422536 0.002453815 -0.000217927 0.004371694 -0.001248325 0.003822489 -0.008659480 -0.002016696 0.005488644 -0.001355805 -0.002929475 -0.003036830 0.003500665 0.000429600 -0.001417399 0.005188879 -0.002403552 0.005538664 -0.002285414 -0.001619422 -0.004888507 -0.004626670 0.010400535 0.004543372 0.009034025 -0.007216854 0.005539930 -0.012484261 -0.004727757 0.003964364 -0.009143560 0.003687762 -0.013042018 -0.003074129 -0.003411618 -0.022929198 0.061744247 -0.011511768 -0.000776000 0.014320453 0.004860544 0.004863693 0.013328805 0.004558061 0.013548844 0.009293807 0.004387015 -0.000153834 -0.031848129 0.003585455 0.011108321 -0.012098401 0.005583427 -0.006424769 0.002479705 -0.002639629 -0.002925184 -0.008920986 0.000306231 -0.007957226 -0.007887968 -0.001819767 0.000231905 0.010388919 0.004395878 -0.002706403 0.002090806 -0.001185027 0.004472432 -0.002092724 -0.001248577 -0.002944051 0.002919525 -0.000880401 -0.004215381 -0.004236329 -0.000663276 0.002898910 -0.002674811 -0.000728789 0.001773459 0.002487408 -0.003186610 0.001559074 -0.001065765 -0.000260727 0.002802539 0.001703872 -0.002642795 0.000547033 -0.001740817 0.004939000 -0.002168680 -0.004203636 0.001066192 -0.002578258 0.000140785 0.001248313 0.002589698 0.001324925 0.000750978 -0.002280788 0.004621233 0.002395178 0.000120708 -0.002610545 0.000315745 -0.004288904 0.005022789 -0.002352707 -0.001327288 0.001916709 -0.000646906 0.000381600 -0.002848375 0.000529786 -0.004200529 -0.001892428 -0.001256318 0.069113062 0.011167801 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1455.06000504505 -1455.06005713412 -0.000052089079 -1455.06005702672 0.000000107400 -1455.06005727674 -0.000000250014 -1455.06005731783 -0.000000041089 -1455.06005732875 -0.000000010924 -1455.06005732906 -0.000000000311 -1455.06005732910 -0.000000000034 -1455.06005732904 0.000000000057 -1455.06005733 9 1.448652277413e+03 -7.629231642290e+03 2.614189294718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285038 IEndB= 285038 NGot= 402653184 MDV= 402472699 LenX= 402472699 LenY= 402384642 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721384 -18.753388 -14.052860 -14.016557 -10.020936 -9.976670 -9.975931 -9.963672 -9.941812 -9.927638 -9.927002 -9.921071 -9.919179 -9.917891 -9.916199 -9.913863 -9.910137 -9.908875 -9.907328 -9.907317 -9.899386 -9.897226 -9.893401 -9.889426 -9.887841 -9.200317 -7.025692 -7.012666 -7.012116 -0.963856 -0.881713 -0.867483 -0.810941 -0.784619 -0.769734 -0.764467 -0.712439 -0.701053 -0.696610 -0.684202 -0.675899 -0.661044 -0.628605 -0.608642 -0.603347 -0.577087 -0.568098 -0.557098 -0.535335 -0.523825 -0.518993 -0.499916 -0.480877 -0.466603 -0.461224 -0.448402 -0.430841 -0.421088 -0.420108 -0.407957 -0.406541 -0.404334 -0.398072 -0.391195 -0.385541 -0.379340 -0.374004 -0.365879 -0.360280 -0.355468 -0.354714 -0.343486 -0.342038 -0.341049 -0.333534 -0.332093 -0.324046 -0.318906 -0.311492 -0.300485 -0.300133 -0.293015 -0.289880 -0.284388 -0.278145 -0.238833 -0.233185 -0.227182 -0.220719 -0.208725 -0.208004 -0.169833 -0.086459 -0.050930 -0.046369 -0.039876 -0.035017 -0.028951 -0.009085 0.006498 0.066580 0.076212 0.088856 0.094707 0.103259 0.105226 0.107490 0.113598 0.115173 0.124785 0.126729 0.132718 0.133634 0.140021 0.141814 0.144430 0.152550 0.157090 0.162386 0.163943 0.171020 0.171459 0.178043 0.181908 0.187433 0.191655 0.202059 0.205899 0.211318 0.215537 0.218699 0.226779 0.234311 0.240858 0.245055 0.251241 0.260501 0.262886 0.267889 0.270586 0.278760 0.286405 0.290646 0.292613 0.293496 0.300897 0.303202 0.310910 0.324442 0.326315 0.328337 0.330381 0.335158 0.336213 0.338563 0.348378 0.355567 0.359350 0.361463 0.364991 0.368557 0.371020 0.374983 0.382866 0.384965 0.387811 0.388417 0.393327 0.395154 0.397537 0.404784 0.408488 0.410142 0.416831 0.420820 0.423720 0.425113 0.428419 0.441612 0.442190 0.447763 0.458181 0.458517 0.461952 0.476804 0.479262 0.490675 0.492426 0.508818 0.519660 0.529634 0.533195 0.548798 0.556366 0.563310 0.574868 0.582634 0.593366 0.597450 0.604771 0.612872 0.617394 0.632464 0.640888 0.644423 0.650178 0.662286 0.675425 0.676628 0.689625 0.695871 0.711480 0.725519 0.739877 0.742996 0.752684 0.765411 0.785611 0.800922 0.848367 0.864010 0.880535 0.896659 0.904651 0.912539 0.920445 0.930623 0.941974 0.948451 0.960460 0.971543 0.974718 0.986094 1.001612 1.004585 1.011200 1.017532 1.034508 1.047819 1.054470 1.074221 1.091038 1.110930 1.128801 1.136171 1.140463 1.157710 1.166477 1.171218 1.182098 1.186902 1.196429 1.206314 1.244521 1.261884 1.268943 1.281592 1.316414 1.329624 1.357297 1.384452 1.460331 1.468844 1.480859 1.488880 1.546947 1.743044 5.860728 5.896795 5.917621 8.837619 22.253423 22.309765 22.341420 22.507344 22.527323 22.557918 22.564020 22.570819 22.602162 22.608408 22.633189 22.634778 22.642845 22.658587 22.668209 22.678679 22.692966 22.721076 22.760070 22.776852 22.811238 31.500527 31.568183 41.561059 217.742897 137.016870 29.117306 22.044063 22.044112 15.956903 15.955651 15.956199 15.956089 15.956036 15.954930 15.953282 15.954583 15.956021 15.955755 15.955745 15.954404 15.955954 15.954730 15.954729 15.954874 15.955625 15.954340 15.954956 15.955883 15.955545 21.398277 20.479851 20.496617 20.498027 2.397233 2.036984 1.914452 2.146282 1.557650 2.116971 1.559834 1.639925 1.492944 1.613970 1.718518 1.932740 1.653610 1.531359 1.622585 1.525301 1.467191 1.527621 1.640030 1.562699 1.464444 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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 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|44 H 1S|2S 0.74383 1.22402 0.97478 1.00995 1.08621 0.93768 1.80241 1.78231 1.80273 0.22730 0.22895 0.22786 0.91865 0.66228 0.91728 0.96081 0.58563 0.98420 1.13247 0.85926 0.96106 0.88972 1.26248 1.05090 1.07724 0.44844 0.24667 0.42056 1.15906 0.83114 0.81222 0.78410 0.99698 0.99488 1.14294 0.18597 0.16074 0.45153 1.15910 0.83113 0.82051 0.75173 0.97870 1.00529 1.14737 0.13524 0.18343 0.44901 1.17437 0.81399 0.75964 0.35358 0.81473 0.92060 0.84015 -0.01370 -0.06999 0.10348 1.17436 0.81386 0.74702 0.45376 0.88708 0.88230 0.81717 0.01868 -0.01125 0.12284 1.17440 0.81391 0.76373 0.35984 0.92299 0.85715 0.78210 -0.13147 -0.02187 0.17608 1.17442 0.81395 0.75540 0.40620 0.88668 0.87823 0.80720 -0.14974 -0.04943 0.10568 1.17424 0.81389 0.73843 0.51311 0.88836 0.89129 0.85396 -0.11610 -0.05311 0.22615 1.17433 0.81408 0.74931 0.53600 0.89970 0.91564 0.81648 0.10715 0.20447 0.19321 1.17438 0.81407 0.75075 0.54542 0.90358 0.89264 0.81915 0.20415 0.13772 0.21484 1.17417 0.81428 0.71936 0.74596 0.91481 0.91536 0.90759 0.22302 0.22651 0.21146 1.17440 0.81413 0.75380 0.52734 0.89484 0.89972 0.81397 0.07535 0.06337 0.21331 1.17432 0.81408 0.74989 0.52772 0.94162 0.89761 0.79624 0.18693 0.05692 0.23549 1.17419 0.81429 0.72241 0.73410 0.92166 0.88531 0.92283 0.25675 0.17195 0.23731 1.17438 0.81400 0.75123 0.56435 0.93817 0.90026 0.77297 0.15946 0.03437 0.21472 1.17451 0.81391 0.78537 0.26386 0.85012 0.88020 0.75859 0.08077 0.04095 0.16124 1.17444 0.81410 0.75778 0.53613 0.92608 0.91850 0.75206 0.02564 0.09539 0.22388 1.17436 0.81417 0.74878 0.53511 0.90710 0.91893 0.79583 0.00831 0.14754 0.24454 1.17436 0.81407 0.76477 0.27401 0.84168 0.91514 0.82445 -0.18446 -0.19112 0.17143 1.17446 0.81387 0.73766 0.74695 0.94489 0.72143 0.87415 0.11169 -0.01886 0.26159 1.17436 0.81407 0.75459 0.54372 0.96289 0.88662 0.77290 0.13105 0.04822 0.23209 1.17438 0.81410 0.75536 0.51429 0.91802 0.91975 0.77974 0.10065 0.02001 0.22417 1.17441 0.81412 0.75539 0.53262 0.90193 0.94485 0.75909 -0.03697 0.14422 0.23041 1.17440 0.81419 0.75459 0.52829 0.92722 0.90539 0.77586 0.10303 0.02205 0.23840 0.46784 0.13610 0.51630 0.21526 0.51701 0.25295 0.50721 0.24523 0.50721 0.24778 0.51349 0.24054 0.51644 0.25910 0.51462 0.20941 0.51243 0.25762 0.50849 0.26116 0.50870 0.25912 0.51782 0.26839 0.51575 0.25457 0.51543 0.25187 0.48759 0.19116 0.50401 0.17722 0.51130 0.23361 0.51483 0.25307 0.51452 0.24952 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 Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.076899 -0.348800 -0.519566 -0.461507 0.303151 0.094181 0.303133 0.371414 0.069774 -0.410378 -0.456702 -0.852507 -0.230230 -0.380814 -0.840820 -0.323902 0.190483 -0.224012 -0.294666 0.595670 -0.367837 -0.320518 -0.220478 -0.220073 -0.243424 0.396057 0.268436 0.230038 0.247560 0.245009 0.245972 0.224458 0.275963 0.229944 0.230354 0.232181 0.213792 0.229678 0.232705 0.321249 0.318777 0.255094 0.232099 0.235961 0.00000 -1.35900766e-01 -5.13260134e-02 9.25044137e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3454 -0.1305 0.2351 0.4377 -134.7508 -137.3304 -158.9647 2.9105 1.3595 1.4005 8.9312 6.3516 -15.2828 2.9105 1.3595 1.4005 55.5475 -33.5076 6.9363 52.0449 -68.4695 -37.9334 49.5582 -6.5308 21.4310 -15.7332 -12021.8392 -3522.1452 -744.8531 910.6155 -161.5562 776.5955 -122.0824 -242.6102 -255.4671 -2600.2023 -2376.1663 -760.4626 -36.3990 -45.4541 245.6020 0 -1455.0600573 6.205E-9 2.674E-5 6.6401106,4.7222567,-11.3623672,2.1639142,1.010752,1.0412419 C01 [X(C21H19Cl1N2O1)] -0.1359008 -0.051326 0.0925044 @ -0.000013544 0.000013913 -0.000008515 -0.000052274 0.000053174 -0.000016420 -0.000039268 0.000092507 -0.000023428 -0.000028486 0.000045940 -0.000017682 0.000054543 -0.000042684 0.000016321 -0.000054640 0.000008114 0.000070407 0.000044329 -0.000069416 0.000004168 0.000042448 -0.000023111 -0.000020904 -0.000091640 -0.000057314 -0.000008573 -0.000000896 0.000002585 -0.000009610 -0.000008798 -0.000031446 0.000001116 0.000031517 0.000025539 -0.000027530 -0.000014566 0.000019331 -0.000004524 -0.000001286 0.000034457 -0.000004256 0.000001281 0.000033744 0.000014754 0.000043241 0.000021849 0.000006342 0.000118383 -0.000052880 0.000020946 0.000041423 -0.000018665 -0.000017448 -0.000057041 -0.000004345 0.000002880 0.000033326 -0.000007546 0.000013933 0.000027329 -0.000008600 0.000006761 -0.000002450 0.000002089 -0.000008902 -0.000020019 0.000013797 -0.000008966 0.000014543 0.000000954 0.000002019 -0.000021427 -0.000001464 -0.000003560 -0.000002477 -0.000027920 0.000010718 0.000001775 -0.000003163 -0.000002999 0.000002107 0.000001752 0.000005494 -0.000006824 -0.000000088 0.000006073 -0.000013054 0.000008190 0.000003278 -0.000017932 0.000013141 0.000009374 0.000003157 -0.000005476 -0.000003015 -0.000000423 -0.000003638 0.000000441 0.000005816 -0.000005667 0.000014404 0.000002265 -0.000014245 -0.000003079 0.000005516 -0.000012968 -0.000007001 -0.000001719 0.000015563 -0.000009767 -0.000003479 0.000004361 -0.000000770 0.000005622 0.000006505 -0.000010330 -0.000021775 -0.000008715 0.000000466 -0.000010404 -0.000007326 0.000006479 0.000003757 -0.000001173 -0.000002397 -0.000001999 -0.000002339 0.000001038 0.000004040 -0.000007317 0.000002263 331.69049999999976 AuxInfo=1/0/N:15,12,19,25,18,24,13,11,16,23,14,22,10,8,6,9,21,5,7,20,17,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:44ClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7;s5;s8;s6;s10s11;s7;s8;s9;s2s4s9;s14;s16s18;s4;s1s20;s20;s21;s22;s23s24;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000210194 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C21H19ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.69049999999976 0 1 AuxInfo=1/0/N:15,12,19,25,18,24,13,11,16,23,14,22,10,8,6,9,21,5,7,20,17,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:44ClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7;s5;s8;s6;s10s11;s7;s8;s9;s2s4s9;s14;s16s18;s4;s1s20;s20;s21;s22;s23s24;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4716.inp" -scrdir="/scratch/" chk=000210194-Freq.chk nprocshared=4 mem=3GB #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 000210194 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 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000139 0.000043 0.074884 0.021520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.911061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2111.3300240725 296 688 296 92 92 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 0 331.69049999999976 AuxInfo=1/0/N:15,12,19,25,18,24,13,11,16,23,14,22,10,8,6,9,21,5,7,20,17,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:44ClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7;s5;s8;s6;s10s11;s7;s8;s9;s2s4s9;s14;s16s18;s4;s1s20;s20;s21;s22;s23s24;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328949 0.000000 7.092578 2.643236 0.000000 3.012924 2.339973 4.239703 0.000000 8.415041 3.869160 1.421872 5.593131 0.000000 9.358154 4.341778 2.441341 6.412630 1.432214 0.000000 6.349286 2.935711 1.391834 3.757552 2.538544 3.730305 0.000000 10.674373 5.712629 3.744506 7.764859 2.462969 1.425012 4.960790 0.000000 4.951319 2.436001 2.457418 2.449445 3.811145 4.879830 1.450440 6.199578 0.000000 8.963808 4.976853 2.483471 6.367150 1.420191 2.476180 3.119824 2.845374 4.459495 0.000000 11.098492 6.502026 4.243063 8.325852 2.822609 2.457996 5.259385 1.418618 6.597837 2.443069 0.000000 9.126230 3.837046 2.830317 6.114236 2.544556 1.520083 4.099188 2.574803 4.937441 3.856292 3.866537 0.000000 10.320938 6.196190 3.759489 7.715990 2.446638 2.846712 4.506635 2.461223 5.861356 1.407465 1.411552 4.366348 0.000000 7.164513 4.354300 2.469883 4.903367 3.066117 4.328598 1.430962 5.332056 2.472696 3.147159 5.352164 4.962359 4.414638 0.000000 11.796765 6.625617 5.009256 8.831509 3.871419 2.568567 6.283339 1.521437 7.441252 4.366306 2.534854 3.018139 3.842343 6.723396 0.000000 4.556949 3.697247 3.745193 2.878440 5.005924 6.152063 2.475914 7.427961 1.425596 5.446839 7.709714 6.256404 6.842081 2.814672 8.711083 0.000000 4.366190 1.287301 2.885671 1.396119 4.265110 5.063661 2.545989 6.436472 1.489086 5.145371 7.035464 4.801718 6.488387 3.840841 7.516510 2.538749 0.000000 6.870271 5.142541 3.747127 5.103649 4.463531 5.721357 2.468010 6.720054 2.844486 4.441067 6.677917 6.268671 5.657947 1.401447 8.104155 2.430179 4.333563 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7.964148 8.232691 6.973489 9.472157 5.951941 8.984955 10.340123 7.442838 10.122223 8.325498 10.090761 6.601783 4.492945 8.766013 8.004805 2.458572 2.786681 1.409721 2.441184 0.000000 4.115180 5.316918 7.881351 4.272948 9.065175 9.461452 7.829475 10.719077 6.659626 9.995843 11.511047 8.749419 11.183518 9.105038 11.413308 7.066895 5.294899 9.370403 8.448886 2.861538 2.426020 2.459428 1.414319 1.413093 0.000000 6.722057 1.768568 1.037749 3.747754 2.121840 2.675181 2.031434 4.061486 2.538001 3.338966 4.795921 2.552249 4.513462 3.338491 5.127054 3.945776 2.396835 4.487704 4.745005 4.629235 5.996031 4.611435 7.073846 5.935067 7.048018 0.000000 8.452224 5.088167 2.728882 6.087154 2.183209 3.465424 2.894555 3.938173 4.131386 1.093937 3.434510 4.726039 2.173500 2.696216 5.458810 4.924371 4.990996 3.808021 4.812449 7.269254 8.363450 7.670893 9.604316 9.004729 9.895035 3.650369 0.000000 12.157557 7.561493 5.338963 9.401390 3.918647 3.447738 6.339872 2.175775 7.686969 3.434738 1.096039 4.747358 2.176266 6.356986 2.719728 8.779718 8.120979 7.646344 8.781779 10.297888 11.600206 10.158605 12.633102 11.318377 12.503859 5.871961 4.338134 0.000000 8.718219 3.556480 2.665910 5.726254 2.779655 2.176851 3.683863 3.366036 4.431681 4.149912 4.548023 1.105791 4.861760 4.510046 3.892003 5.648759 4.397800 5.707873 6.210571 6.442815 7.848222 6.120340 8.797848 7.286935 8.549855 2.401395 4.886016 5.478302 0.000000 8.543863 3.233564 2.941338 5.563784 2.947167 2.189297 4.225270 3.246433 4.812045 4.265982 4.472901 1.108903 4.881384 5.323018 3.654595 6.201417 4.362288 6.590138 6.980644 6.032830 7.450857 5.468523 8.254693 6.507372 7.839857 2.321219 5.032346 5.357245 1.776291 0.000000 10.122430 4.803418 3.913213 7.113884 3.466192 2.184045 5.161830 2.698882 6.005893 4.653427 4.108172 1.100522 4.902398 5.938985 2.545842 7.302441 5.830499 7.241416 7.857272 7.666426 9.090452 7.113120 9.911605 8.124136 9.476849 3.641288 5.612008 4.802269 1.785753 1.777584 0.000000 10.867358 7.085963 4.648730 8.421536 3.439021 3.942347 5.208249 3.452514 6.539154 2.170153 2.178726 5.461944 1.095721 4.915976 4.712860 7.391813 7.262691 6.012310 7.185192 9.497499 10.652787 9.692956 11.815930 10.955657 11.956752 5.456309 2.499938 2.508296 5.937835 5.953535 5.980605 0.000000 8.224484 5.031436 2.708707 5.875219 2.770080 3.951554 2.180884 4.731502 3.462608 2.584065 4.595838 4.815297 3.655801 1.092568 6.130194 3.906242 4.721490 2.162496 3.439346 7.207047 8.288632 7.741485 9.617785 9.147907 10.006032 3.705645 2.273555 5.535007 4.467498 5.353875 5.692961 4.110250 0.000000 12.724524 7.631004 5.888836 9.791353 4.635124 3.477283 7.122744 2.172289 8.343053 4.848146 2.609596 4.106927 4.019806 7.441021 1.103244 9.584068 8.482516 8.809247 9.808415 10.486317 11.872289 10.056389 12.759036 11.081040 12.393671 6.093038 5.917631 2.325516 4.966272 4.713547 3.637567 4.692888 6.748005 0.000000 12.072633 6.831308 5.267302 9.070974 4.258320 2.915320 6.473039 2.189554 7.615470 4.900414 3.266474 3.019882 4.498571 6.861027 1.106938 8.836328 7.726209 8.196975 9.111471 9.755966 11.173855 9.292751 12.059772 10.331688 11.673464 5.367083 5.983410 3.473837 3.672423 3.835750 2.307163 5.393253 6.260998 1.782252 0.000000 11.643448 6.431530 5.218568 8.692037 4.241881 2.893934 6.574134 2.189094 7.588982 4.892989 3.288909 2.977306 4.510068 7.216993 1.106212 8.933216 7.446438 8.610714 9.399246 9.214477 10.609910 8.623567 11.385740 9.551176 10.900546 5.128171 5.957561 3.511058 3.985950 3.307787 2.406447 5.405759 6.755967 1.783711 1.779361 0.000000 3.666661 4.003620 4.637343 2.573819 5.965899 7.048290 3.473253 8.368251 2.189188 6.472701 8.715693 7.005931 7.876118 3.909933 9.603275 1.096950 2.761435 3.415359 2.149305 3.787636 4.250928 4.970671 5.618213 6.177048 6.461499 4.657606 5.952847 9.794572 6.369976 6.839811 8.036828 8.435562 5.000495 10.512306 9.715563 9.749661 0.000000 7.769898 6.215767 4.626092 6.174198 5.125341 6.355669 3.453256 7.208559 3.940227 4.894713 7.017807 7.016697 5.949557 2.159680 8.591648 3.425403 5.429286 1.095868 2.183798 7.584017 8.348345 8.476052 9.745705 9.855566 10.436235 5.448573 4.224242 7.903415 6.460929 7.446687 7.930866 6.157335 2.478307 9.211487 8.652352 9.202936 4.319657 0.000000 5.752975 5.838623 5.355177 4.914636 6.363271 7.598838 3.964790 8.727488 3.463473 6.468875 8.779023 7.904346 7.751086 3.444911 10.078797 2.173110 4.711071 2.190527 1.094054 6.218205 6.652214 7.363008 8.021522 8.620464 8.921954 5.817568 5.763256 9.775842 7.233222 8.048318 8.906881 8.087349 4.342258 10.855015 10.144645 10.480036 2.473808 2.525056 0.000000 2.417532 3.228315 4.699532 1.024090 6.045006 7.017728 3.947472 8.346651 2.553102 6.650109 8.779322 6.865791 8.029410 4.867474 9.508368 2.479550 2.070533 4.804318 3.786149 2.060002 2.540998 3.377347 3.941742 4.518337 4.755044 4.400626 6.211059 9.854545 6.440594 6.401991 7.900607 8.639451 5.906211 10.434465 9.759288 9.447082 1.949666 5.817032 4.271290 0.000000 4.981385 2.149966 4.744820 2.737607 5.841780 6.075155 5.043155 7.352225 4.257140 6.948181 8.251812 5.295387 8.076887 6.447431 8.019893 5.221824 2.784224 7.089700 6.575916 2.162629 3.415056 1.090784 3.928702 2.189021 3.454824 3.791945 7.073138 9.250955 5.130526 4.409429 6.043321 8.966249 7.172846 9.032237 8.236410 7.571708 5.118015 8.181909 7.372544 3.738774 0.000000 2.899420 6.397732 8.737026 4.606689 10.011463 10.664603 8.356592 11.962112 7.017390 10.763455 12.589571 10.142807 12.040890 9.438341 12.847049 7.010900 5.932819 9.398806 8.268075 3.464472 2.166008 3.931592 1.093696 3.441560 2.189900 8.080759 10.447508 13.616985 9.848207 9.333701 10.992370 12.697799 10.443118 13.810668 13.130057 12.456860 6.187540 10.383982 8.498155 4.612822 5.022115 0.000000 5.723791 4.660910 7.226546 4.664666 8.239889 8.325006 7.538147 9.497142 6.651537 9.328957 10.453261 7.417214 10.377877 8.932467 9.959418 7.431067 5.166740 9.491007 8.827542 3.442976 3.881788 2.162893 3.435001 1.095128 2.176945 6.252785 9.464660 11.385845 7.341653 6.427958 7.974318 11.255239 9.679496 10.942011 10.184064 9.324121 7.088603 10.585250 9.502540 5.487767 2.511615 4.352054 0.000000 4.968872 6.331388 8.912208 5.367136 10.063009 10.393818 8.906791 11.621000 7.750824 11.007181 12.443133 9.629046 12.162895 10.193277 12.242706 8.151802 6.374812 10.463649 9.530065 3.955926 3.418371 3.452604 2.175217 2.187009 1.094389 8.050913 10.930809 13.413916 9.462138 8.683331 10.297396 12.941462 11.085229 13.215576 12.503792 11.668352 7.520452 11.528220 9.978954 5.827508 4.364625 2.521882 2.521124 0.000000 C21H19ClN2O 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 0 331.69049999999976 AuxInfo=1/0/N:15,12,19,25,18,24,13,11,16,23,14,22,10,8,6,9,21,5,7,20,17,1,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:44ClO1NNC3C3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s6;s7;s5;s8;s6;s10s11;s7;s8;s9;s2s4s9;s14;s16s18;s4;s1s20;s20;s21;s22;s23s24;s3;s10;s11;s12;s12;s12;s13;s14;s15;s15;s15;s16;s18;s19;s4;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3483887 0.0971551 0.0797886 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= 18528 NPrTT= 94109 LenC2= 15092 LenP2D= 46323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.40D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 279 279 279 279 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1454.60489803453 -1454.54751047614 0.057387558382 -1454.89123428573 -0.343723809588 -1454.83464424413 0.056590041606 -1455.03204867877 -0.197404434641 -1455.05662524445 -0.024576565681 -1455.05925619996 -0.002630955511 -1455.05976851373 -0.000512313770 -1455.05983739083 -0.000068877104 -1455.05984103340 -0.000003642564 -1455.05995267923 -0.000111645831 -1455.05996665277 -0.000013973548 -1455.05996463480 0.000002017974 -1455.05996703445 -0.000002399651 -1455.05996708972 -0.000000055265 -1455.05996709074 -0.000000001024 -1455.05996709088 -0.000000000143 -1455.05996709091 -0.000000000030 -1455.05996709089 0.000000000028 -1455.05996709 19 1.448652838841e+03 -7.629232896603e+03 2.614190066599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285526 IEndB= 285526 NGot= 402653184 MDV= 402472211 LenX= 402472211 LenY= 402384154 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652444 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 1.13D+03 2.23D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 1.76D+02 2.53D+00. 132 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 8.36D-01 7.00D-02. 132 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 4.84D-04 2.10D-03. 99 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 9.12D-08 1.81D-05. 14 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 9.89D-12 4.47D-07. 2 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.12D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 643 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.184 2.521 316.190 -13.423 12.361 136.979 728.891 30.815 640.545 -29.475 43.236 235.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7112.900S 2017-11-11T09:08:35.000+01:00 -100.72137 -18.75337 -14.05285 -14.01655 -10.02092 -9.97667 -9.97593 -9.96367 -9.94181 -9.92764 -9.92699 -9.92106 -9.91918 -9.91789 -9.91619 -9.91386 -9.91013 -9.90887 -9.90732 -9.90731 -9.89938 -9.89721 -9.89339 -9.88942 -9.88783 -9.20031 -7.02568 -7.01266 -7.01211 -0.96385 -0.88171 -0.86748 -0.81094 -0.78461 -0.76973 -0.76446 -0.71243 -0.70105 -0.69661 -0.68420 -0.67590 -0.66104 -0.62860 -0.60864 -0.60334 -0.57708 -0.56809 -0.55709 -0.53533 -0.52382 -0.51899 -0.49991 -0.48087 -0.46660 -0.46122 -0.44840 -0.43083 -0.42108 -0.42010 -0.40795 -0.40654 -0.40433 -0.39807 -0.39119 -0.38554 -0.37934 -0.37400 -0.36588 -0.36028 -0.35547 -0.35471 -0.34348 -0.34203 -0.34105 -0.33353 -0.33209 -0.32404 -0.31890 -0.31149 -0.30048 -0.30013 -0.29301 -0.28987 -0.28438 -0.27814 -0.23883 -0.23318 -0.22718 -0.22071 -0.20872 -0.20801 -0.16983 -0.08646 -0.05093 -0.04636 -0.03987 -0.03502 -0.02895 -0.00908 0.00650 0.06659 0.07624 0.08886 0.09471 0.10327 0.10526 0.10751 0.11360 0.11518 0.12479 0.12673 0.13272 0.13364 0.14002 0.14182 0.14444 0.15255 0.15709 0.16238 0.16395 0.17102 0.17146 0.17805 0.18191 0.18745 0.19166 0.20208 0.20591 0.21132 0.21557 0.21872 0.22680 0.23429 0.24086 0.24507 0.25126 0.26053 0.26291 0.26792 0.27062 0.27877 0.28641 0.29067 0.29264 0.29351 0.30092 0.30326 0.31096 0.32445 0.32632 0.32833 0.33040 0.33518 0.33621 0.33857 0.34839 0.35558 0.35937 0.36147 0.36498 0.36857 0.37103 0.37500 0.38287 0.38498 0.38780 0.38841 0.39335 0.39514 0.39754 0.40481 0.40848 0.41021 0.41687 0.42082 0.42379 0.42513 0.42842 0.44162 0.44220 0.44775 0.45816 0.45853 0.46196 0.47678 0.47925 0.49067 0.49245 0.50882 0.51965 0.52963 0.53324 0.54880 0.55638 0.56334 0.57485 0.58264 0.59337 0.59746 0.60476 0.61287 0.61740 0.63246 0.64085 0.64441 0.65016 0.66226 0.67543 0.67664 0.68963 0.69587 0.71149 0.72550 0.73988 0.74300 0.75271 0.76542 0.78560 0.80089 0.84836 0.86402 0.88054 0.89666 0.90467 0.91256 0.92046 0.93064 0.94199 0.94847 0.96047 0.97157 0.97471 0.98609 1.00165 1.00461 1.01120 1.01755 1.03450 1.04783 1.05450 1.07422 1.09104 1.11092 1.12881 1.13618 1.14047 1.15772 1.16651 1.17123 1.18209 1.18695 1.19646 1.20635 1.24455 1.26186 1.26896 1.28161 1.31642 1.32964 1.35729 1.38445 1.46032 1.46881 1.48087 1.48887 1.54694 1.74307 5.86074 5.89679 5.91764 8.83763 22.25343 22.30977 22.34143 22.50735 22.52732 22.55793 22.56402 22.57083 22.60217 22.60842 22.63319 22.63478 22.64285 22.65859 22.66822 22.67869 22.69298 22.72108 22.76007 22.77686 22.81124 31.50054 31.56819 41.56107 217.74291 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 Cl O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.076919 -0.348846 -0.519394 -0.461561 0.302987 0.094405 0.303203 0.371357 0.069936 -0.410370 -0.456802 -0.852556 -0.230209 -0.380865 -0.840817 -0.323877 0.190596 -0.224082 -0.294701 0.595698 -0.367900 -0.320488 -0.220481 -0.220055 -0.243387 0.396025 0.268405 0.230050 0.247580 0.245008 0.245982 0.224422 0.275963 0.229939 0.230343 0.232179 0.213707 0.229695 0.232704 0.321238 0.318773 0.255086 0.232084 0.235945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O N N C C C C C C C C C C C C C C C C C C C C C -0.076919 -0.348846 -0.123369 -0.140323 0.302987 0.094405 0.303203 0.371357 0.069936 -0.141965 -0.226751 -0.113987 -0.005787 -0.104902 -0.148356 -0.110170 0.190596 0.005613 -0.061997 0.595698 -0.367900 -0.001715 0.034605 0.012029 -0.007441 0.00000 1.23061101e-01 -5.66309716e-02 -1.06312111e-01 4.27183974e+02 2.52106011e+00 3.16189804e+02 -1.34228083e+01 1.23612070e+01 1.36978609e+02 -5.8123 -3.0639 0.0012 0.0013 0.0016 2.2526 15.7804 27.7458 30.4825 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 15.7750 27.6029 30.4792 55.9248 63.6454 76.0558 100.8787 125.4918 136.3648 149.7891 157.2557 167.3090 183.8581 212.3784 215.1196 244.6268 251.3596 273.4561 289.1474 323.3554 341.2570 370.8589 383.7467 412.3417 427.7097 439.7118 453.3465 479.7338 505.0843 511.5261 521.5958 538.7761 549.1128 570.9764 575.9319 611.1038 655.7633 670.4947 679.6524 690.6254 711.4886 723.2957 737.4888 752.5361 760.2479 765.7466 780.6680 797.8655 819.7180 828.8865 841.5062 858.7257 866.6420 872.8590 899.5113 920.8013 942.5201 949.2407 967.1667 988.5411 994.0571 996.2197 1005.0790 1027.1651 1035.2135 1046.3874 1050.4804 1062.4873 1079.3294 1097.5994 1125.1122 1141.8214 1170.4904 1181.1169 1183.8581 1192.1533 1231.0078 1240.3164 1261.1535 1262.5361 1293.3914 1308.3847 1336.7756 1355.2000 1371.8476 1382.2745 1397.5678 1408.3689 1418.2427 1432.8951 1437.6620 1450.7345 1456.6092 1464.5108 1468.2494 1481.5325 1490.7685 1492.3413 1508.3444 1523.6376 1564.9503 1578.6768 1590.3415 1596.4212 1611.8725 1615.5447 1629.4366 2968.5854 2973.0325 3042.7553 3048.9642 3082.7740 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