Gaussian 09 GINC-KIMIK2027 CBGUSER 000137371 EM64L-G09RevD.01 12-Jul-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 304.2181999999998 0 1 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,9,10,19,20,18,13,8,7,11,12,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:40O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s7;s1s3;s2s3;s5;s8;s8;s9s13;s10s13;s6;s11;s12s19;s14s18;s15s18;s4;s4;s9;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17378.inp" -scrdir="/scratch/" chk=000137371.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000137371 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 23 23 23 24 24 24 11 12 7 11 12 8 23 24 6 13 18 9 10 14 15 16 25 17 26 19 20 16 17 21 27 22 28 29 30 21 22 20 31 32 33 34 35 36 37 38 39 40 1.2202 1.2202 1.4324 1.3803 1.3805 1.4104 1.4494 1.4494 1.2534 1.3986 1.4054 1.3949 1.395 1.3949 1.3949 1.3949 1.0856 1.3949 1.0857 1.47 1.4701 1.3948 1.3948 1.3949 1.0863 1.395 1.0862 1.087 1.087 1.3912 1.3915 1.3293 1.0771 1.077 1.0868 1.0868 1.0959 1.0957 1.095 1.0959 1.0959 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 8 8 23 6 5 3 3 9 4 4 14 7 7 16 7 7 17 1 1 3 2 2 3 5 5 16 8 8 21 8 8 22 9 9 13 10 10 13 6 6 21 11 11 20 12 12 19 14 14 18 15 15 18 4 4 4 35 35 36 4 4 4 38 38 39 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 12 12 23 24 24 13 18 9 10 10 14 15 15 16 25 25 17 26 26 3 19 19 3 20 20 16 17 17 21 27 27 22 28 28 13 29 29 13 30 30 21 22 22 20 31 31 19 32 32 18 33 33 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 125.205 125.1914 109.6036 120.4231 120.4141 119.1597 109.9993 109.9798 120.0141 119.9889 119.997 120.0101 119.9925 119.9974 119.9998 121.9638 118.0142 119.9963 121.974 118.0077 131.7615 121.3805 106.8267 131.7696 121.3772 106.8212 120.0194 119.976 120.0047 120.0013 121.8522 118.1423 119.9964 121.8394 118.1602 120.0027 119.4787 120.5176 119.9997 119.4695 120.5299 119.7883 119.7183 120.4934 108.3733 124.4877 127.1356 108.3693 124.491 127.1364 119.7579 119.5464 120.6953 119.7536 119.5495 120.6967 111.4939 111.1132 110.7586 106.6724 109.13 107.503 111.4775 111.1537 110.7509 106.6959 109.1236 107.4694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 7 7 12 12 7 7 11 11 23 23 24 24 8 8 8 24 24 24 8 8 8 23 23 23 13 6 6 5 5 3 3 10 10 3 3 9 9 4 4 15 15 4 4 14 14 7 7 25 25 7 7 26 26 1 1 3 3 2 2 3 3 5 5 17 17 5 5 16 16 8 8 27 27 8 8 28 28 6 6 22 22 6 6 21 21 11 11 31 31 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 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 23 23 23 23 23 23 24 24 24 24 24 24 6 13 13 18 18 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 20 20 20 20 9 10 9 10 1 19 1 19 2 20 2 20 14 15 14 15 35 36 37 35 36 37 38 39 40 38 39 40 18 16 17 21 22 16 25 16 25 17 26 17 26 21 27 21 27 22 28 22 28 13 29 13 29 13 30 13 30 20 31 20 31 19 32 19 32 9 29 9 29 10 30 10 30 18 33 18 33 18 34 18 34 14 33 14 33 15 34 15 34 12 32 12 32 -30.0072 149.9514 149.9869 -30.0545 -2.3005 179.7706 177.7047 -0.2243 -2.3263 179.7689 177.6685 -0.2362 -30.0015 149.9978 149.3468 -30.6539 -41.9365 -160.7909 79.7936 138.7071 19.8526 -99.5629 -42.0303 -160.9303 79.675 137.3262 18.4262 -100.9685 179.9865 90.0017 -89.9605 90.0047 -90.0085 179.9744 -1.7751 0.0159 178.2664 -179.9671 -1.7073 -0.0085 178.2513 -179.9911 -0.7578 0.0097 179.2429 179.9951 -0.7463 -0.0057 179.2529 -0.0222 179.5971 -178.341 1.2784 0.0075 179.6583 -178.3205 1.3303 -177.5406 1.837 0.6499 -179.9724 -177.5126 1.8636 0.6571 -179.9667 -179.941 0.4436 0.0212 -179.5942 179.9484 0.3013 -0.0138 -179.6609 -0.0107 179.7908 -179.2721 0.5294 0.0028 179.8897 -179.2828 0.6041 179.9946 0.1954 0.0079 -179.7913 -179.9907 0.1238 -0.0039 -179.8895 -0.7883 179.8566 179.8551 0.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 11473 LenP2D= 36327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.93D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00471 0.00933 0.01061 0.01099 0.01496 0.01603 0.01629 0.01777 0.01879 0.01909 0.02025 0.02075 0.02088 0.02117 0.02145 0.02152 0.02153 0.02157 0.02157 0.02161 0.02162 0.02171 0.02179 0.02189 0.02210 0.02240 0.02247 0.02393 0.02448 0.04320 0.04656 0.07055 0.07261 0.07283 0.07398 0.07558 0.14186 0.14672 0.15736 0.15977 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16013 0.16036 0.16061 0.16127 0.16318 0.17375 0.22010 0.22041 0.22296 0.22726 0.22801 0.23017 0.23260 0.23603 0.24252 0.24710 0.25000 0.25011 0.25016 0.25180 0.25682 0.26583 0.28078 0.31185 0.32907 0.33478 0.33729 0.34126 0.34149 0.34191 0.34268 0.34359 0.34973 0.35154 0.35170 0.35193 0.35226 0.35288 0.35320 0.35386 0.35579 0.36314 0.36352 0.38435 0.39077 0.39735 0.40898 0.42236 0.42303 0.42708 0.43215 0.45030 0.46134 0.46366 0.46471 0.46557 0.46583 0.46705 0.47122 0.47651 0.47844 0.48581 0.52452 0.57990 0.83821 0.92034 0.95293 RFO step: Lambda=-8.54018851D-08. 1 2 0.00054767 0.00000034 0.00000015 0.00000008 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 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 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 2.36889 2.36876 2.71941 2.71443 2.71452 2.63332 2.77876 2.77830 2.48850 2.70249 2.67654 2.67934 2.68671 2.71946 2.71156 2.65770 2.06339 2.65149 2.06435 2.84412 2.84434 2.68277 2.69202 2.64036 2.06667 2.64715 2.06551 2.06852 2.06688 2.69851 2.68838 2.56672 2.05964 2.05967 2.06841 2.06990 2.09443 2.08050 2.09421 2.09457 2.08038 2.09468 2.19002 2.19070 1.90247 2.10079 2.09555 2.08684 1.99068 2.00789 2.09440 2.09329 2.09549 2.11176 2.11520 2.05623 2.08639 2.09965 2.09703 2.09548 2.09271 2.09492 2.20950 2.21513 1.85854 2.20941 2.21525 1.85851 2.01724 2.18746 2.07849 2.11402 2.09471 2.07446 2.10423 2.10182 2.07714 2.11025 2.10941 2.06351 2.10021 2.11283 2.07013 2.19117 2.02514 2.06688 1.90270 2.11760 2.26288 1.90256 2.11756 2.26306 2.10705 2.11082 2.06532 2.11796 2.10700 2.05822 1.95009 1.90918 1.94973 1.88333 1.88618 1.88294 1.94832 1.91066 1.94905 1.88413 1.88507 1.88434 -0.59083 2.54901 2.55069 -0.59266 -0.00499 -3.14088 3.13667 0.00078 -0.00835 3.13992 3.13317 -0.00174 -0.00388 3.13812 3.14134 0.00016 -1.05937 3.13958 1.05607 2.07861 -0.00562 -2.08913 -1.05504 -3.14012 1.05726 2.09015 0.00508 -2.08073 -3.14004 -3.13728 0.00620 -0.00141 3.14053 3.13547 0.01014 -0.00437 -3.12970 3.13832 0.01073 -0.00503 -3.13262 -3.14046 0.00092 0.00074 -3.14107 3.14107 -0.00073 -0.00013 3.14126 0.00979 -3.13760 3.13515 -0.01224 0.00907 -3.13883 3.13663 -0.01126 -3.13527 0.00341 0.00060 3.13927 -3.13274 0.00496 0.00214 3.13984 3.13756 0.00161 -0.00580 3.14144 3.13593 0.00049 -0.00371 -3.13916 -0.00076 3.14094 3.14105 -0.00043 -0.00048 3.14102 3.14132 -0.00037 -3.14110 0.00039 0.00014 -3.14155 -3.14144 0.00025 0.00047 -3.14103 -0.00167 -3.13894 -3.14003 0.00589 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00003 0.00001 0.00002 -0.00006 -0.00004 0.00000 0.00000 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00009 -0.00003 -0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00008 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00005 0.00004 0.00007 -0.00004 -0.00001 -0.00006 -0.00003 0.00015 0.00005 0.00006 -0.00004 0.00000 0.00001 -0.00006 -0.00001 -0.00004 0.00004 0.00008 0.00005 0.00002 -0.00007 -0.00010 -0.00003 -0.00001 0.00010 0.00000 -0.00001 0.00002 -0.00003 0.00003 0.00002 0.00000 0.00007 0.00004 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00007 0.00000 0.00004 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00007 0.00019 -0.00012 -0.00007 0.00000 -0.00011 -0.00001 -0.00003 0.00004 0.00018 -0.00017 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00004 -0.00002 0.00007 -0.00005 -0.00003 0.00006 -0.00003 -0.00010 0.00010 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00009 0.00008 0.00000 0.00006 -0.00006 -0.00002 0.00005 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00011 -0.00010 0.00000 0.00003 -0.00003 -0.00014 -0.00013 0.00008 0.00005 0.00006 0.00009 -0.00009 -0.00009 -0.00007 0.00013 0.00004 0.00008 -0.00043 -0.00040 -0.00045 -0.00041 0.00012 -0.00014 0.00013 -0.00013 0.00005 0.00008 0.00004 0.00007 0.00003 0.00015 -0.00087 -0.00075 -0.00014 -0.00002 -0.00011 0.00076 0.00087 0.00079 0.00051 0.00045 0.00045 -0.00039 -0.00044 -0.00045 -0.00039 -0.00009 -0.00023 0.00068 0.00056 0.00006 -0.00003 0.00002 -0.00006 -0.00007 -0.00004 -0.00004 -0.00001 -0.00009 -0.00010 -0.00020 -0.00021 0.00000 -0.00004 0.00011 0.00008 -0.00002 0.00000 0.00006 0.00008 0.00005 0.00001 0.00002 -0.00002 -0.00011 -0.00015 0.00015 0.00011 0.00006 0.00001 0.00003 -0.00002 -0.00010 -0.00012 0.00004 0.00002 0.00010 0.00014 -0.00005 -0.00001 0.00014 0.00015 0.00015 0.00016 0.00004 0.00003 0.00007 0.00006 -0.00010 -0.00012 0.00002 0.00000 0.00000 0.00001 -0.00010 -0.00009 -0.00011 -0.00006 -0.00006 -0.00001 0.00000 0.00001 -0.00006 0.00000 -0.00004 0.00002 0.00012 0.00008 0.00002 -0.00012 -0.00009 -0.00002 0.00000 0.00012 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00006 0.00005 -0.00003 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00007 0.00000 0.00005 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00029 -0.00009 -0.00019 -0.00006 -0.00003 0.00001 -0.00004 0.00004 0.00021 -0.00021 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00002 -0.00009 0.00008 0.00001 0.00000 -0.00006 0.00006 0.00001 -0.00011 0.00010 -0.00001 0.00007 -0.00006 -0.00002 0.00005 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00014 -0.00011 -0.00001 0.00005 -0.00004 -0.00006 -0.00012 0.00004 0.00008 0.00007 -0.00001 -0.00004 -0.00008 -0.00009 0.00016 0.00005 0.00001 -0.00027 -0.00021 -0.00026 -0.00021 -0.00001 -0.00006 -0.00002 -0.00006 -0.00004 0.00008 -0.00003 0.00009 0.00042 0.00053 -0.00053 -0.00041 -0.00121 -0.00119 -0.00113 -0.00027 -0.00025 -0.00019 -0.00026 -0.00038 -0.00028 -0.00120 -0.00132 -0.00122 -0.00032 -0.00011 -0.00025 0.00081 0.00068 0.00003 -0.00005 -0.00003 -0.00011 -0.00005 -0.00004 0.00001 0.00002 -0.00006 0.00005 -0.00017 -0.00006 -0.00004 0.00008 0.00007 0.00019 0.00001 0.00000 0.00009 0.00008 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00004 0.00004 0.00009 -0.00008 -0.00003 -0.00010 -0.00009 0.00003 0.00004 0.00010 0.00011 -0.00004 -0.00003 0.00011 0.00009 0.00000 -0.00002 0.00010 0.00006 -0.00002 -0.00006 -0.00008 -0.00006 0.00006 0.00007 -0.00004 0.00000 -0.00016 -0.00012 0.00004 -0.00001 0.00001 -0.00004 2.36888 2.36877 2.71934 2.71443 2.71448 2.63335 2.77888 2.77837 2.48852 2.70237 2.67645 2.67933 2.68671 2.71958 2.71157 2.65769 2.06341 2.65147 2.06438 2.84413 2.84433 2.68284 2.69207 2.64033 2.06666 2.64715 2.06553 2.06851 2.06688 2.69858 2.68839 2.56676 2.05964 2.05967 2.06842 2.06990 2.09440 2.08051 2.09421 2.09457 2.08038 2.09467 2.19001 2.19066 1.90252 2.10108 2.09546 2.08664 1.99062 2.00786 2.09441 2.09325 2.09553 2.11197 2.11499 2.05623 2.08638 2.09964 2.09705 2.09548 2.09266 2.09496 2.20948 2.21517 1.85851 2.20938 2.21530 1.85849 2.01715 2.18754 2.07850 2.11402 2.09465 2.07451 2.10424 2.10171 2.07724 2.11024 2.10947 2.06346 2.10019 2.11288 2.07010 2.19116 2.02511 2.06691 1.90269 2.11761 2.26287 1.90256 2.11757 2.26304 2.10702 2.11095 2.06521 2.11795 2.10705 2.05818 1.95003 1.90906 1.94977 1.88341 1.88625 1.88293 1.94829 1.91058 1.94896 1.88429 1.88512 1.88435 -0.59110 2.54880 2.55042 -0.59287 -0.00500 -3.14094 3.13666 0.00072 -0.00839 3.14000 3.13314 -0.00165 -0.00346 3.13865 3.14081 -0.00026 -1.06059 3.13839 1.05494 2.07834 -0.00587 -2.08932 -1.05530 -3.14050 1.05698 2.08896 0.00375 -2.08195 -3.14036 -3.13739 0.00595 -0.00060 3.14121 3.13550 0.01009 -0.00439 -3.12981 3.13827 0.01069 -0.00502 -3.13260 -3.14052 0.00097 0.00057 -3.14113 3.14103 -0.00065 -0.00006 3.14145 0.00980 -3.13760 3.13524 -0.01216 0.00909 -3.13882 3.13665 -0.01127 -3.13530 0.00340 0.00061 3.13932 -3.13269 0.00505 0.00207 3.13981 3.13746 0.00153 -0.00577 3.14148 3.13602 0.00060 -0.00376 -3.13918 -0.00065 3.14104 3.14105 -0.00045 -0.00038 3.14108 3.14130 -0.00043 -3.14118 0.00033 0.00020 -3.14148 -3.14148 0.00025 0.00031 -3.14115 -0.00163 -3.13895 -3.14002 0.00584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000015 0.002729 0.000548 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.155702e-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 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 18 18 19 19 20 21 22 23 23 23 24 24 24 11 12 7 11 12 8 23 24 6 13 18 9 10 14 15 16 25 17 26 19 20 16 17 21 27 22 28 29 30 21 22 20 31 32 33 34 35 36 37 38 39 40 1.2536 1.2535 1.439 1.4364 1.4365 1.3935 1.4705 1.4702 1.3169 1.4301 1.4164 1.4178 1.4217 1.4391 1.4349 1.4064 1.0919 1.4031 1.0924 1.505 1.5052 1.4197 1.4246 1.3972 1.0936 1.4008 1.093 1.0946 1.0937 1.428 1.4226 1.3582 1.0899 1.0899 1.0946 1.0953 1.1083 1.101 1.1082 1.1084 1.1009 1.1085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 7 7 11 8 8 23 6 5 3 3 9 4 4 14 7 7 16 7 7 17 1 1 3 2 2 3 5 5 16 8 8 21 8 8 22 9 9 13 10 10 13 6 6 21 11 11 20 12 12 19 14 14 18 15 15 18 4 4 4 35 35 36 4 4 4 38 38 39 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 11 12 12 23 24 24 13 18 9 10 10 14 15 15 16 25 25 17 26 26 3 19 19 3 20 20 16 17 17 21 27 27 22 28 28 13 29 29 13 30 30 21 22 22 20 31 31 19 32 32 18 33 33 18 34 34 35 36 37 36 37 37 38 39 40 39 40 40 125.4789 125.5177 109.0034 120.3667 120.0662 119.5668 114.0576 115.0436 120.0003 119.9368 120.0628 120.9948 121.1918 117.8133 119.5415 120.3009 120.1511 120.0619 119.9034 120.0298 126.5949 126.9175 106.4867 126.5896 126.9246 106.4845 115.5792 125.332 119.0886 121.1245 120.018 118.8575 120.5634 120.4254 119.0112 120.9087 120.86 118.2305 120.3331 121.0564 118.6095 125.5448 116.0319 118.4233 109.0166 121.3295 129.6536 109.0086 121.3274 129.6635 120.725 120.9408 118.3342 121.3503 120.7224 117.9273 111.7321 109.3879 111.7112 107.9069 108.07 107.8844 111.6306 109.4726 111.6726 107.9528 108.0066 107.9649 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 7 7 12 12 7 7 11 11 23 23 24 24 8 8 8 24 24 24 8 8 8 23 23 23 13 6 6 5 5 3 3 10 10 3 3 9 9 4 4 15 15 4 4 14 14 7 7 25 25 7 7 26 26 1 1 3 3 2 2 3 3 5 5 17 17 5 5 16 16 8 8 27 27 8 8 28 28 6 6 22 22 6 6 21 21 11 11 31 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 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 23 23 23 23 23 23 24 24 24 24 24 24 6 13 13 18 18 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 20 20 20 9 10 9 10 1 19 1 19 2 20 2 20 14 15 14 15 35 36 37 35 36 37 38 39 40 38 39 40 18 16 17 21 22 16 25 16 25 17 26 17 26 21 27 21 27 22 28 22 28 13 29 13 29 13 30 13 30 20 31 20 31 19 32 19 32 9 29 9 29 10 30 10 30 18 33 18 33 18 34 18 34 14 33 14 33 15 34 15 34 12 32 12 -33.8518 146.0477 146.1436 -33.9569 -0.2859 -179.9593 179.7181 0.0447 -0.4785 179.9044 179.5176 -0.0995 -0.2223 179.801 179.9857 0.009 -60.6976 179.885 60.5086 119.0954 -0.3221 -119.6984 -60.4493 -179.9156 60.5765 119.7571 0.2908 -119.2171 -179.9108 -179.7531 0.3551 -0.0805 179.9393 179.6492 0.5807 -0.2501 -179.3186 179.8122 0.6149 -0.2884 -179.4857 -179.9349 0.0525 0.0425 -179.97 179.9701 -0.0416 -0.0073 179.981 0.5612 -179.7711 179.6311 -0.7012 0.5195 -179.8417 179.7158 -0.6454 -179.6378 0.1952 0.0342 179.8672 -179.4927 0.2841 0.1228 179.8995 179.7688 0.0925 -0.3323 179.9915 179.6755 0.0279 -0.2128 -179.8604 -0.0433 179.9627 179.969 -0.0249 -0.0273 179.9672 179.9843 -0.0212 -179.9715 0.0226 0.0082 -179.9977 -179.9912 0.0141 0.0271 -179.9675 -0.0958 -179.848 -179.9105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2181999999998 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-366.3970 126.9411 228.1673 -2.8738 -32.3503 -6.7359 24.7341 -3621.2619 -3383.9424 -263.9174 -192.6730 -7.1165 2.4123 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2181999999998 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,9,10,19,20,18,13,8,7,11,12,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:40O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s7;s1s3;s2s3;s5;s8;s8;s9s13;s10s13;s6;s11;s12s19;s14s18;s15s18;s4;s4;s9;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724464 0.000000 2.404496 2.404425 0.000000 12.876198 12.568920 12.055062 0.000000 6.550588 6.622425 5.699883 6.413530 0.000000 7.533423 6.973164 6.420266 5.676736 1.316858 0.000000 3.023488 3.024173 1.439047 10.621793 4.261224 5.005570 0.000000 11.528719 11.190012 10.665438 1.393494 5.043477 4.283557 9.233620 0.000000 3.002656 4.317298 2.474169 10.115772 3.721296 4.761592 1.417847 8.757489 0.000000 4.319980 3.005108 2.476744 9.866298 3.796886 4.191693 1.421744 8.473873 2.459937 0.000000 1.253560 3.552601 1.436413 13.014075 6.619942 7.474508 2.556091 11.637789 3.062796 3.764428 0.000000 3.552704 1.253493 1.436461 12.864261 6.655356 7.199857 2.556581 11.472686 3.762232 3.064972 2.338901 0.000000 5.281595 5.279062 4.273817 7.803705 1.430096 2.305365 2.834773 6.421448 2.458571 2.452953 5.240688 5.239485 0.000000 10.564008 10.662292 9.898551 2.465384 4.198856 3.785735 8.460046 1.439078 7.808826 7.887396 10.771921 10.819891 5.627476 0.000000 11.196468 10.395547 10.103528 2.464119 4.765476 3.712885 8.705031 1.434898 8.442615 7.772050 11.174997 10.784439 6.003812 2.461064 0.000000 4.276889 5.279278 3.756772 8.747050 2.411177 3.580635 2.440199 7.402376 1.406392 2.823508 4.441795 4.947862 1.419662 6.414259 7.175686 0.000000 5.286507 4.274914 3.760297 8.463689 2.535917 2.791061 2.447175 7.071551 2.834916 1.403109 4.952490 4.441881 1.424555 6.515357 6.382080 2.451778 0.000000 8.794421 8.366425 7.805943 4.264156 2.306355 1.416366 6.379783 2.870669 6.006612 5.607801 8.817278 8.608271 3.598658 2.455640 2.461660 4.717530 4.207415 0.000000 2.470439 3.538384 2.357007 14.360750 7.976985 8.749061 3.757879 12.975003 4.470669 4.772406 1.505043 2.332829 6.566360 12.161606 12.435076 5.859466 6.092698 10.125469 0.000000 3.538429 2.470564 2.357106 14.282192 7.994187 8.614272 3.758163 12.889372 4.770929 4.472221 2.332848 1.505160 6.565897 12.186423 12.233136 6.090630 5.859570 10.020510 1.358247 0.000000 9.196841 9.317947 8.502739 3.742063 2.804122 2.529196 7.064589 2.470189 6.421735 6.525766 9.379783 9.438930 4.233838 1.397220 2.831755 5.033245 5.171551 1.427990 10.765275 10.795372 0.000000 9.908357 9.007255 8.733663 3.739266 3.585809 2.408027 7.348710 2.462794 7.169604 6.379986 9.832518 9.392828 4.712927 2.819448 1.400809 5.962847 4.996028 1.422632 11.066596 10.842481 2.448869 0.000000 13.394956 13.472429 12.775874 1.470456 7.075997 6.564462 11.337128 2.485117 10.670895 10.727160 13.641054 13.678888 8.503460 2.878143 3.811209 9.270251 9.339926 5.163071 15.037922 15.057977 4.275264 4.947631 0.000000 13.910863 13.251745 12.936384 1.470211 7.433784 6.517750 11.523004 2.481164 11.154224 10.635827 13.967539 13.646000 8.761396 3.810959 2.873562 9.825917 9.240474 5.162745 15.262812 15.092938 4.951230 4.274361 2.541116 0.000000 2.446938 4.804959 2.705387 10.883171 4.581918 5.717883 2.182829 9.553205 1.091900 3.451138 2.796648 4.037743 3.446650 8.509134 9.345259 2.170905 3.926790 6.888210 4.203055 4.753468 7.149248 8.116525 11.332220 11.989236 0.000000 4.801713 2.445572 2.701245 10.477484 4.695704 4.870887 2.182497 9.096589 3.448311 1.092407 4.032922 2.792016 3.443369 8.643372 8.259104 3.915890 2.167075 6.271768 4.746926 4.196726 7.320661 6.858669 11.433195 11.131959 4.352930 0.000000 10.989420 11.416483 10.507439 2.715099 4.862668 4.673589 9.079291 2.200379 8.290828 8.639428 11.292012 11.500287 6.281935 1.093637 3.458866 6.884457 7.304775 3.438449 12.716309 12.824412 2.150172 3.912998 2.522302 4.179799 8.885538 9.461813 0.000000 12.045045 10.962138 10.841432 2.721583 5.711302 4.562546 9.475045 2.200482 9.324070 8.443838 11.961212 11.433029 6.867441 3.461595 1.093020 8.105923 7.085090 3.441935 13.170748 12.895372 3.924620 2.154548 4.186650 2.525854 10.265462 8.822226 4.379345 0.000000 4.758696 6.290502 4.650965 8.500250 2.575547 3.882167 3.440232 7.217166 2.180692 3.917864 5.135608 5.896615 2.164196 6.077188 7.205820 1.094612 3.434799 4.766322 6.584953 6.945618 4.761323 6.125108 8.857866 9.688807 2.516336 5.010256 6.386854 8.208254 0.000000 6.295775 4.755314 4.652643 7.983366 2.782997 2.495078 3.446433 6.611376 3.928472 2.179077 5.898805 5.133489 2.172046 6.269052 5.745073 3.435843 1.093744 3.837836 6.944418 6.581771 5.020914 4.344591 8.991072 8.618108 5.020329 2.514084 7.168040 6.331396 4.325111 0.000000 2.825622 4.579739 3.387609 15.279440 8.886877 9.710585 4.738811 13.900518 5.300462 5.806892 2.271325 3.404362 7.497562 13.043146 13.403071 6.693867 7.101106 11.069356 1.089914 2.218588 11.650869 12.045502 15.911903 16.213405 4.874934 5.801086 13.554834 14.158079 7.328658 7.972175 0.000000 4.579802 2.825796 3.387713 15.129749 8.917999 9.463720 4.739209 13.738418 5.805562 5.301752 3.404407 2.271422 7.496670 13.089814 13.021838 7.098742 6.692613 10.874451 2.218691 1.089930 11.706958 11.626030 15.950121 15.888544 5.807900 4.868567 13.759134 13.635836 7.973381 7.323722 2.749453 0.000000 8.530664 9.081359 8.044164 4.635352 2.509477 2.777309 6.625400 3.467389 5.802992 6.299633 8.810759 9.079699 3.876856 2.173222 3.926109 4.396646 5.038524 2.172755 10.235136 10.370920 1.094555 3.434088 4.920316 5.934334 6.415414 7.202886 2.487886 5.018837 3.939207 5.123021 11.072173 11.324680 0.000000 9.832899 8.504337 8.464607 4.634793 3.884165 2.575350 7.145206 3.460678 7.180347 6.024695 9.638141 8.989507 4.749083 3.914518 2.174811 6.109712 4.709890 2.164092 10.782618 10.452060 3.432862 1.095345 5.932880 4.922239 8.195161 6.343690 5.007943 2.490532 6.456596 3.874749 11.789344 11.171156 4.324381 0.000000 13.234967 13.316697 12.617610 2.144181 6.955493 6.563464 11.186247 2.824466 10.452876 10.653700 13.478523 13.518966 8.375399 2.873185 4.180455 9.053500 9.287910 5.210020 14.870514 14.892030 4.196763 5.174525 1.108327 3.281517 11.064773 11.404344 2.326955 4.677475 8.578483 9.014816 15.741909 15.782559 4.706654 6.194257 0.000000 14.487703 14.499759 13.851283 2.109305 8.153075 7.589718 12.412241 3.387465 11.765428 11.769530 14.728917 14.734841 9.577502 3.962573 4.573412 10.366216 10.375856 6.177876 16.121063 16.124306 5.358890 5.822721 1.100953 2.572640 12.432573 12.446932 3.610511 4.732068 9.958751 9.981478 17.000055 17.006190 6.021245 6.742679 1.786294 0.000000 13.049735 13.486821 12.611614 2.143832 6.950464 6.560354 11.180643 2.822829 10.448305 10.647249 13.385809 13.598519 8.370290 2.867373 4.181021 9.048131 9.282638 5.206944 14.818437 14.930555 4.191273 5.173989 1.108208 3.284881 11.059061 11.398648 2.317739 4.680068 8.573354 9.009424 15.647894 15.862166 4.699575 6.194824 1.794010 1.785943 0.000000 13.824124 13.157330 12.849825 2.142771 7.481311 6.489229 11.456779 2.816192 11.169063 10.508899 13.873626 13.547725 8.753563 4.177286 2.861695 9.876580 9.132264 5.204698 15.153290 14.980952 5.175467 4.190594 3.284544 1.108401 12.039527 10.946444 4.670223 2.321081 9.812738 8.450699 16.097867 15.768617 6.193988 4.702582 4.164425 3.346262 3.762520 0.000000 14.889848 14.328635 13.975881 2.110112 8.416001 7.556344 12.555181 3.385719 12.135564 11.700235 14.983445 14.709575 9.770728 4.575462 3.958467 10.786875 10.301356 6.178126 16.297511 16.151977 5.826556 5.357943 2.574097 1.100888 12.938914 12.216363 4.727358 3.613419 10.587563 9.702308 17.237423 16.958117 6.744126 6.023108 3.344641 2.129065 3.347559 1.786822 0.000000 13.996988 12.983127 12.854691 2.143333 7.484453 6.492081 11.461161 2.817717 11.171367 10.515224 13.961551 13.467476 8.757177 4.178725 2.864057 9.879343 9.137451 5.207387 15.202979 14.941928 5.177698 4.193215 3.281743 1.108457 12.042292 10.952845 4.670937 2.323246 9.814309 8.457186 16.187781 15.688221 6.196237 4.705114 3.754477 3.344347 4.164787 1.793550 1.787005 0.000000 1.0481347 0.0632365 0.0602536 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= 249 249 250 250 250 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 11283 LenP2D= 35617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.73D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 248 249 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1063.05897220809 -1063.10556155133 -0.046589343240 -1061.48014107434 1.625420476983 -1063.28181016406 -1.801669089718 -1062.08864775264 1.193162411420 -1063.42983362756 -1.341185874914 -1063.46281048207 -0.032976854516 -1063.47412813793 -0.011317655853 -1063.47482711966 -0.000698981738 -1063.47506689946 -0.000239779795 -1063.47517229475 -0.000105395295 -1063.47520876240 -0.000036467651 -1063.47526863600 -0.000059873596 -1063.47528749932 -0.000018863315 -1063.47528888419 -0.000001384876 -1063.47536924451 -0.000080360316 -1063.47536944236 -0.000000197850 -1063.47536950072 -0.000000058363 -1063.47536961620 -0.000000115480 -1063.47536963078 -0.000000014575 -1063.47536963199 -0.000000001211 -1063.47536963212 -0.000000000136 -1063.47536963214 -0.000000000020 -1063.47536963215 -0.000000000010 -1063.47536963 24 1.060326018754e+03 -6.040589372155e+03 2.135773234645e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.19805178e-01 6.16537649e-03 3.36399764e-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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034342876 -0.049329114 -0.011072698 0.028600869 0.051008662 0.017875985 0.049564789 0.001475820 0.005440925 -0.004934111 -0.000153229 -0.000442453 -0.011684609 0.008839051 0.036086165 0.013034074 -0.009050546 -0.036212613 -0.012042685 -0.000312057 -0.001367592 0.038895744 0.001089126 0.004169556 0.001085005 -0.012795923 0.007601907 0.001877056 0.013095550 -0.006160699 -0.037662615 0.000420871 -0.005498389 -0.037942594 -0.002604656 -0.002666782 -0.026158096 0.001750336 0.006595081 -0.010133514 -0.016206441 0.005916769 -0.009620382 0.015440280 -0.008795873 -0.000679756 -0.008366668 0.003308986 -0.000950382 0.009186872 -0.000024207 0.018503575 -0.001552932 -0.007497197 -0.020091841 -0.009107172 -0.003812749 -0.020835127 0.007999630 -0.000578538 0.003065019 -0.011278540 0.002903069 0.003303102 0.010451486 -0.005315859 0.001245717 -0.003626621 -0.001592683 0.000819339 0.003863993 0.001892163 -0.004745521 -0.003000364 -0.001879855 -0.005109014 0.002518969 0.000132119 0.004923055 -0.002794250 0.001386708 0.004856676 0.003312286 0.000194107 0.003718003 -0.003545716 0.001213110 0.003690461 0.003729538 -0.000453012 -0.002476649 -0.009577463 -0.002954474 -0.003575720 0.009429665 0.002289970 -0.004427231 -0.004267909 0.000217451 -0.004424541 0.003980458 -0.001252325 -0.004871236 -0.001932719 0.004905386 0.004477117 0.003474486 -0.000531711 0.003243546 -0.012677200 0.000801818 -0.003785074 0.001664317 -0.006028472 0.004293229 -0.003220734 0.001567152 0.002611447 0.012668857 -0.000360245 0.051008662 0.013695825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1063.54490177130 -1063.54493619632 -0.000034425014 -1063.54493262939 0.000003566925 -1063.54492952086 0.000003108534 -1063.54493328502 -0.000003764162 -1063.54493330956 -0.000000024537 -1063.54493335990 -0.000000050344 -1063.54493336806 -0.000000008159 -1063.54493336957 -0.000000001513 -1063.54493336976 -0.000000000183 -1063.54493336975 0.000000000003 -1063.54493336979 -0.000000000040 -1063.54493337 12 1.058459415393e+03 -5.965452357322e+03 2.099788703548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 -18.783016 -18.782973 -14.069961 -14.041131 -14.021379 -14.016150 -10.038174 -10.038137 -9.957627 -9.957351 -9.954632 -9.954117 -9.942703 -9.942594 -9.926933 -9.920765 -9.907950 -9.907600 -9.906845 -9.906182 -9.904589 -9.903978 -9.903588 -9.900935 -0.998101 -0.981990 -0.920644 -0.899150 -0.882820 -0.795277 -0.777427 -0.757782 -0.716376 -0.688941 -0.679589 -0.674514 -0.666654 -0.637726 -0.632293 -0.595208 -0.572672 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22.573865 22.577928 22.581424 22.630056 22.633891 22.658577 22.719709 22.728787 22.778610 22.779840 31.487097 31.512996 31.544294 31.613977 41.514661 41.522741 29.116799 29.116794 22.044376 22.047288 22.045557 22.045618 15.956804 15.957427 15.956855 15.957250 15.953043 15.955334 15.957697 15.957788 15.954698 15.954403 15.954174 15.954401 15.954541 15.954379 15.954749 15.954331 15.954267 15.954273 2.416406 2.673469 2.075065 2.176605 1.836263 1.551809 1.600634 1.636334 1.761384 1.480518 1.626137 1.706839 1.575393 1.713405 1.954063 1.681379 1.459140 1.670242 1.536715 1.576942 1.545428 1.352586 1.221627 1.537935 1.618271 1.369183 1.398338 1.417527 1.007665 1.586878 1.213090 1.507700 2.242716 1.406095 1.409597 1.162009 2.062953 0.997174 1.361225 1.396556 1.238527 1.658322 1.583828 1.186167 1.622479 1.104148 1.301963 1.485777 1.474696 1.693312 1.383199 1.700037 2.297237 1.514454 2.428319 1.135349 1.224281 1.523239 1.572918 1.965319 1.935770 1.766461 1.479931 1.411984 1.771102 1.916346 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2.204825 2.864264 2.538376 2.752621 2.672804 2.505459 2.835848 2.950458 2.825416 2.732727 2.830239 2.750337 2.818747 2.840333 2.646110 2.825919 2.910396 2.660469 2.785684 2.954726 2.515850 3.074133 2.962327 3.082463 3.004468 2.551503 2.870128 2.697688 2.762850 2.586553 2.850309 2.760707 2.575297 2.667642 2.626546 2.796635 2.730755 2.711700 2.828802 4.039798 3.146076 3.007654 3.856985 4.151952 4.170339 5.142752 5.177593 57.410530 57.412842 57.409663 57.412171 57.381600 57.391345 57.411175 57.394772 57.406011 57.409221 57.410772 57.391096 57.392459 57.391461 57.398829 57.399790 57.382550 57.382753 80.083204 80.079829 80.072662 80.041101 105.843627 105.844342 1.058459415393D+03 PT9548.300S 2017-07-12T00:56:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.159292 -0.159618 -0.274618 -0.181186 -0.078683 -0.087756 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0.51034 0.24936 0.51314 0.26713 0.51040 0.24928 0.51026 0.24968 0.51319 0.26705 0.51023 0.24979 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 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.177126 -0.176526 -0.342224 -0.148483 -0.130969 -0.109007 0.502650 0.414377 -0.345469 -0.336441 0.153831 0.153667 0.169254 -0.315637 -0.332173 -0.360901 -0.303505 0.151883 -0.254151 -0.254227 -0.312140 -0.364322 -0.645848 -0.645097 0.268012 0.265080 0.238178 0.240179 0.249359 0.274671 0.277258 0.277286 0.272342 0.246066 0.240300 0.219736 0.240315 0.240065 0.219758 0.239980 0.00000 1.83552414e+00 4.22417315e-02 -6.67191482e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6654 0.1074 -0.0170 4.6667 -44.6678 -143.2931 -141.9000 -1.7530 1.3082 -9.4260 65.2858 -33.3395 -31.9464 -1.7530 1.3082 -9.4260 202.9591 1.2688 -3.5014 67.3457 18.4879 -1.6720 -21.4641 -0.5870 -0.1013 -1.5875 -13076.3665 -1302.9025 -301.9532 -259.7288 56.5773 -153.1672 34.6557 -44.6056 92.5146 -3755.3608 -3604.5423 -247.8635 -173.3105 -29.3670 -50.8672 0 -1063.5449334 4.693E-9 2.23E-5 48.5384163,-24.7870707,-23.7513456,-1.3033395,0.9726333,-7.0079735 C01 [X(C18H16N4O2)] 1.8355241 0.0422417 -0.0066719 @ 0.000001104 0.000006669 0.000000193 0.000007587 0.000000370 0.000000456 0.000004931 0.000016081 0.000003033 -0.000023635 0.000033966 0.000054291 -0.000064903 -0.000031674 0.000029787 0.000034657 0.000005184 -0.000042414 -0.000016062 -0.000006927 0.000001605 0.000017442 0.000018252 -0.000018542 0.000007672 0.000006741 -0.000001651 0.000019137 -0.000003031 0.000000851 0.000003673 -0.000017508 -0.000009667 0.000005711 -0.000003515 -0.000009019 0.000095644 0.000033420 -0.000006351 -0.000077171 -0.000026008 0.000006413 -0.000001031 0.000002101 -0.000001872 -0.000023932 -0.000030494 0.000009640 -0.000037524 0.000017290 -0.000006755 -0.000069891 0.000027216 0.000012243 -0.000004684 -0.000016604 -0.000004280 0.000005182 0.000018846 0.000005641 0.000060028 -0.000045284 0.000010644 0.000005441 0.000005795 0.000008441 0.000045940 -0.000053822 -0.000002057 0.000029415 0.000028422 -0.000034351 -0.000004118 -0.000001199 0.000003237 -0.000007897 0.000004499 -0.000003641 -0.000005418 0.000004244 -0.000007735 0.000013453 -0.000000213 0.000001468 0.000006220 0.000003771 -0.000004340 0.000005785 -0.000001009 -0.000002089 -0.000001034 0.000001832 -0.000001722 -0.000001118 -0.000000367 -0.000003055 -0.000014661 0.000008529 0.000002284 -0.000001640 -0.000003644 -0.000001136 0.000001624 0.000016694 -0.000013102 0.000005617 0.000017122 -0.000000328 -0.000003012 -0.000000169 0.000000783 -0.000008249 -0.000011827 0.000007836 0.000002262 -0.000015236 0.000012772 -0.000012547 -0.000008510 0.000002490 304.2181999999998 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,9,10,19,20,18,13,8,7,11,12,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:40O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s7;s1s3;s2s3;s5;s8;s8;s9s13;s10s13;s6;s11;s12s19;s14s18;s15s18;s4;s4;s9;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000137371 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2181999999998 0 1 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,9,10,19,20,18,13,8,7,11,12,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:40O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s7;s1s3;s2s3;s5;s8;s8;s9s13;s10s13;s6;s11;s12s19;s14s18;s15s18;s4;s4;s9;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15707.inp" -scrdir="/scratch/" chk=000137371-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 000137371 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000035 0.071472 0.021906 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.520706e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.6593086240 272 640 272 84 84 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 40 40 40 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 0 304.2181999999998 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,9,10,19,20,18,13,8,7,11,12,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:40O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s7;s1s3;s2s3;s5;s8;s8;s9s13;s10s13;s6;s11;s12s19;s14s18;s15s18;s4;s4;s9;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724465 0.000000 2.404497 2.404426 0.000000 12.876197 12.568921 12.055061 0.000000 6.550588 6.622425 5.699883 6.413530 0.000000 7.533423 6.973165 6.420266 5.676735 1.316858 0.000000 3.023488 3.024174 1.439047 10.621793 4.261224 5.005570 0.000000 11.528718 11.190012 10.665438 1.393495 5.043477 4.283556 9.233620 0.000000 3.002656 4.317299 2.474169 10.115772 3.721295 4.761592 1.417847 8.757488 0.000000 4.319980 3.005109 2.476744 9.866298 3.796886 4.191694 1.421743 8.473873 2.459937 0.000000 1.253560 3.552601 1.436414 13.014075 6.619942 7.474509 2.556091 11.637789 3.062796 3.764427 0.000000 3.552705 1.253493 1.436462 12.864261 6.655355 7.199857 2.556581 11.472685 3.762232 3.064972 2.338902 0.000000 5.281595 5.279063 4.273816 7.803704 1.430096 2.305365 2.834773 6.421447 2.458571 2.452953 5.240688 5.239485 0.000000 10.564008 10.662293 9.898551 2.465385 4.198856 3.785735 8.460045 1.439077 7.808825 7.887396 10.771921 10.819890 5.627476 0.000000 11.196467 10.395547 10.103527 2.464120 4.765476 3.712885 8.705031 1.434898 8.442615 7.772050 11.174997 10.784438 6.003812 2.461065 0.000000 4.276889 5.279279 3.756772 8.747050 2.411177 3.580635 2.440199 7.402375 1.406392 2.823509 4.441795 4.947863 1.419662 6.414258 7.175686 0.000000 5.286507 4.274915 3.760296 8.463689 2.535917 2.791061 2.447175 7.071550 2.834917 1.403110 4.952490 4.441881 1.424556 6.515357 6.382079 2.451778 0.000000 8.794421 8.366425 7.805943 4.264156 2.306356 1.416366 6.379783 2.870668 6.006612 5.607802 8.817278 8.608271 3.598659 2.455639 2.461659 4.717531 4.207415 0.000000 2.470439 3.538384 2.357007 14.360750 7.976985 8.749061 3.757879 12.975002 4.470669 4.772405 1.505043 2.332830 6.566360 12.161606 12.435076 5.859465 6.092698 10.125469 0.000000 3.538429 2.470564 2.357106 14.282191 7.994187 8.614272 3.758163 12.889371 4.770929 4.472221 2.332847 1.505160 6.565897 12.186422 12.233136 6.090630 5.859570 10.020510 1.358247 0.000000 9.196840 9.317947 8.502739 3.742063 2.804121 2.529195 7.064588 2.470189 6.421734 6.525765 9.379783 9.438930 4.233837 1.397220 2.831755 5.033244 5.171550 1.427991 10.765274 10.795371 0.000000 9.908356 9.007256 8.733663 3.739266 3.585809 2.408027 7.348710 2.462794 7.169604 6.379986 9.832517 9.392827 4.712926 2.819449 1.400809 5.962847 4.996027 1.422631 11.066595 10.842481 2.448870 0.000000 13.394955 13.472430 12.775873 1.470455 7.075996 6.564461 11.337127 2.485117 10.670894 10.727160 13.641053 13.678887 8.503459 2.878143 3.811209 9.270251 9.339925 5.163070 15.037921 15.057976 4.275264 4.947631 0.000000 13.910862 13.251745 12.936383 1.470211 7.433784 6.517749 11.523003 2.481164 11.154223 10.635827 13.967538 13.645999 8.761396 3.810959 2.873562 9.825916 9.240473 5.162745 15.262811 15.092937 4.951230 4.274361 2.541116 0.000000 2.446938 4.804959 2.705386 10.883171 4.581918 5.717883 2.182829 9.553205 1.091899 3.451137 2.796647 4.037743 3.446650 8.509133 9.345259 2.170905 3.926790 6.888210 4.203054 4.753467 7.149248 8.116525 11.332220 11.989236 0.000000 4.801713 2.445573 2.701244 10.477484 4.695703 4.870887 2.182496 9.096588 3.448311 1.092406 4.032922 2.792016 3.443369 8.643371 8.259103 3.915890 2.167075 6.271768 4.746926 4.196726 7.320660 6.858668 11.433195 11.131958 4.352929 0.000000 10.989419 11.416483 10.507438 2.715099 4.862668 4.673588 9.079291 2.200379 8.290827 8.639428 11.292012 11.500287 6.281935 1.093637 3.458866 6.884457 7.304775 3.438449 12.716308 12.824411 2.150173 3.912999 2.522302 4.179799 8.885538 9.461813 0.000000 12.045045 10.962139 10.841431 2.721583 5.711303 4.562546 9.475045 2.200482 9.324071 8.443839 11.961212 11.433029 6.867441 3.461595 1.093020 8.105923 7.085090 3.441935 13.170748 12.895372 3.924621 2.154548 4.186650 2.525854 10.265462 8.822226 4.379346 0.000000 4.758695 6.290503 4.650964 8.500250 2.575547 3.882166 3.440231 7.217166 2.180691 3.917864 5.135608 5.896614 2.164196 6.077188 7.205820 1.094612 3.434798 4.766323 6.584952 6.945617 4.761322 6.125108 8.857866 9.688807 2.516336 5.010255 6.386854 8.208255 0.000000 6.295774 4.755315 4.652643 7.983366 2.782996 2.495078 3.446433 6.611375 3.928472 2.179078 5.898805 5.133488 2.172047 6.269051 5.745073 3.435844 1.093743 3.837836 6.944418 6.581771 5.020914 4.344590 8.991071 8.618107 5.020329 2.514084 7.168040 6.331396 4.325111 0.000000 2.825623 4.579739 3.387610 15.279440 8.886878 9.710586 4.738811 13.900518 5.300462 5.806892 2.271325 3.404363 7.497562 13.043146 13.403071 6.693868 7.101107 11.069357 1.089915 2.218588 11.650869 12.045502 15.911903 16.213405 4.874934 5.801087 13.554834 14.158079 7.328657 7.972176 0.000000 4.579802 2.825796 3.387713 15.129750 8.917999 9.463721 4.739210 13.738418 5.805563 5.301752 3.404407 2.271423 7.496671 13.089814 13.021838 7.098743 6.692613 10.874451 2.218691 1.089931 11.706958 11.626030 15.950121 15.888544 5.807900 4.868567 13.759134 13.635837 7.973381 7.323722 2.749453 0.000000 8.530663 9.081360 8.044164 4.635352 2.509477 2.777309 6.625400 3.467389 5.802992 6.299634 8.810759 9.079699 3.876856 2.173222 3.926109 4.396646 5.038524 2.172755 10.235136 10.370919 1.094555 3.434088 4.920316 5.934333 6.415414 7.202886 2.487886 5.018838 3.939208 5.123022 11.072174 11.324681 0.000000 9.832899 8.504337 8.464606 4.634793 3.884165 2.575351 7.145206 3.460678 7.180348 6.024696 9.638141 8.989507 4.749083 3.914518 2.174810 6.109712 4.709890 2.164092 10.782618 10.452060 3.432862 1.095345 5.932880 4.922238 8.195161 6.343689 5.007944 2.490532 6.456597 3.874749 11.789344 11.171157 4.324381 0.000000 13.234967 13.316697 12.617609 2.144181 6.955492 6.563463 11.186247 2.824466 10.452875 10.653700 13.478522 13.518966 8.375398 2.873185 4.180455 9.053500 9.287909 5.210020 14.870514 14.892030 4.196763 5.174525 1.108327 3.281516 11.064773 11.404344 2.326955 4.677475 8.578483 9.014816 15.741909 15.782559 4.706654 6.194257 0.000000 14.487702 14.499759 13.851282 2.109304 8.153075 7.589717 12.412240 3.387464 11.765428 11.769530 14.728916 14.734840 9.577502 3.962572 4.573412 10.366215 10.375856 6.177876 16.121062 16.124305 5.358890 5.822721 1.100952 2.572640 12.432573 12.446931 3.610510 4.732068 9.958751 9.981477 17.000055 17.006190 6.021245 6.742679 1.786294 0.000000 13.049734 13.486822 12.611613 2.143832 6.950464 6.560354 11.180643 2.822829 10.448305 10.647249 13.385808 13.598518 8.370290 2.867373 4.181021 9.048130 9.282638 5.206944 14.818437 14.930555 4.191273 5.173990 1.108208 3.284881 11.059061 11.398647 2.317739 4.680068 8.573354 9.009424 15.647894 15.862166 4.699575 6.194824 1.794010 1.785943 0.000000 13.824123 13.157330 12.849824 2.142771 7.481311 6.489228 11.456778 2.816192 11.169062 10.508899 13.873625 13.547724 8.753562 4.177285 2.861694 9.876579 9.132263 5.204697 15.153289 14.980951 5.175467 4.190594 3.284543 1.108400 12.039527 10.946444 4.670222 2.321080 9.812737 8.450699 16.097867 15.768617 6.193987 4.702581 4.164424 3.346262 3.762520 0.000000 14.889848 14.328636 13.975881 2.110113 8.416001 7.556344 12.555181 3.385720 12.135564 11.700235 14.983446 14.709575 9.770729 4.575462 3.958468 10.786875 10.301356 6.178126 16.297511 16.151977 5.826557 5.357944 2.574097 1.100888 12.938915 12.216364 4.727358 3.613419 10.587563 9.702309 17.237424 16.958118 6.744127 6.023109 3.344641 2.129065 3.347559 1.786822 0.000000 13.996988 12.983128 12.854691 2.143334 7.484453 6.492081 11.461161 2.817718 11.171367 10.515224 13.961551 13.467476 8.757177 4.178726 2.864058 9.879344 9.137451 5.207386 15.202979 14.941928 5.177699 4.193216 3.281743 1.108457 12.042292 10.952845 4.670938 2.323245 9.814309 8.457186 16.187782 15.688222 6.196237 4.705115 3.754478 3.344347 4.164788 1.793550 1.787005 0.000000 C18H16N4O2 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 0 304.2181999999998 AuxInfo=1/0/N:23,24,21,22,16,17,14,15,9,10,19,20,18,13,8,7,11,12,6,5,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(17,18)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,23.1,24.1/rA:40O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s7;s7;s1s3;s2s3;s5;s8;s8;s9s13;s10s13;s6;s11;s12s19;s14s18;s15s18;s4;s4;s9;s10;s14;s15;s16;s17;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0481346 0.0632365 0.0602536 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= 15576 NPrTT= 80752 LenC2= 11283 LenP2D= 35617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.73D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 248 248 249 249 249 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1063.14678250861 -1063.24703707764 -0.100254569026 -1063.12548873037 0.121548347265 -1061.36643342247 1.759055307908 -1061.36657512946 -0.000141706994 -1057.64248227038 3.724092859083 -1057.95464971830 -0.312167447927 -1057.78908685539 0.165562862915 -1061.98494876346 -4.195861908074 -1062.01677472629 -0.031825962824 -1063.50688752682 -1.490112800538 -1063.49668274916 0.010204777666 -1062.23826428299 1.258418466170 -1063.52008914722 -1.281824864231 -1063.54222372496 -0.022134577740 -1063.54410311577 -0.001879390812 -1063.54463150860 -0.000528392830 -1063.54480017003 -0.000168661431 -1063.54485726848 -0.000057098452 -1063.54493727023 -0.000080001751 -1063.54495794398 -0.000020673750 -1063.54496025452 -0.000002310532 -1063.54496044551 -0.000000190996 -1063.54496049916 -0.000000053652 -1063.54496051424 -0.000000015076 -1063.54496051684 -0.000000002596 -1063.54496051710 -0.000000000259 -1063.54496051710 -0.000000000001 -1063.54496052 28 1.058459228725e+03 -5.965451984245e+03 2.099788486379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652508 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= 600000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 3.54D+03 5.53D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.19D+03 8.07D+00. 120 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 3.95D+00 2.86D-01. 120 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 3.54D-03 5.49D-03. 98 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 9.33D-07 9.73D-05. 19 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 9.85D-11 8.64D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.19D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 658.824 -9.371 221.427 -0.666 2.677 108.292 1275.734 -62.145 575.826 -6.475 -20.329 189.263 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4683.400S 2017-07-12T01:16:40.000+02:00 -18.78302 -18.78297 -14.06996 -14.04113 -14.02138 -14.01615 -10.03818 -10.03814 -9.95763 -9.95736 -9.95463 -9.95411 -9.94270 -9.94260 -9.92694 -9.92077 -9.90796 -9.90761 -9.90685 -9.90619 -9.90459 -9.90398 -9.90359 -9.90094 -0.99810 -0.98199 -0.92064 -0.89915 -0.88282 -0.79528 -0.77743 -0.75778 -0.71638 -0.68894 -0.67959 -0.67452 -0.66666 -0.63773 -0.63229 -0.59521 -0.57267 -0.55966 -0.54796 -0.53927 -0.51750 -0.50327 -0.48417 -0.46286 -0.45815 -0.44662 -0.44301 -0.43485 -0.42840 -0.41993 -0.40435 -0.40101 -0.39398 -0.39196 -0.38704 -0.38118 -0.37944 -0.37795 -0.37288 -0.37126 -0.36548 -0.36507 -0.35814 -0.35194 -0.33946 -0.33598 -0.31853 -0.31105 -0.30090 -0.29036 -0.28407 -0.27821 -0.25393 -0.25148 -0.23238 -0.22895 -0.22591 -0.21094 -0.16960 -0.16406 -0.14474 -0.10031 -0.03799 -0.03467 -0.03129 -0.00025 0.00152 0.01886 0.05779 0.07202 0.08151 0.08417 0.09445 0.10285 0.11159 0.11212 0.11756 0.11804 0.12454 0.12902 0.13005 0.13999 0.14039 0.14768 0.15420 0.15766 0.16278 0.16975 0.17052 0.17312 0.17580 0.18773 0.19761 0.20032 0.20408 0.20442 0.21282 0.22533 0.22853 0.23879 0.24359 0.24792 0.25951 0.27512 0.27900 0.28556 0.29144 0.30279 0.30404 0.30700 0.30728 0.31217 0.31442 0.31453 0.31697 0.33192 0.33478 0.33814 0.34125 0.34315 0.34577 0.35091 0.35761 0.35811 0.36064 0.36347 0.36641 0.36695 0.37528 0.38258 0.38525 0.39466 0.40033 0.40717 0.40921 0.41738 0.42191 0.42403 0.42868 0.43500 0.43673 0.43972 0.44107 0.44270 0.45325 0.45914 0.46056 0.46342 0.47893 0.49037 0.49743 0.50705 0.50932 0.52436 0.55848 0.56915 0.59264 0.59743 0.60921 0.61744 0.62136 0.62200 0.62762 0.63646 0.64951 0.65653 0.66417 0.66674 0.67820 0.68567 0.69499 0.70201 0.72500 0.73727 0.75828 0.76812 0.76888 0.78736 0.82716 0.82930 0.83499 0.85607 0.86545 0.88361 0.89893 0.91353 0.91990 0.92884 0.94499 0.96228 0.97720 0.98457 0.99218 0.99880 1.01420 1.02870 1.04195 1.04370 1.04494 1.05789 1.06585 1.07585 1.08842 1.09417 1.10906 1.12242 1.13736 1.14773 1.18530 1.21243 1.25136 1.29100 1.30568 1.31604 1.34722 1.36058 1.41222 1.46711 1.48471 1.49683 1.56335 1.59528 1.65174 1.66425 22.25773 22.28629 22.35010 22.42110 22.47888 22.51334 22.55349 22.55720 22.57386 22.57792 22.58142 22.63005 22.63388 22.65858 22.71970 22.72878 22.77860 22.77983 31.48710 31.51300 31.54430 31.61398 41.51466 41.52274 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 O O N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.177103 -0.176480 -0.342159 -0.148513 -0.130931 -0.108971 0.502569 0.414386 -0.345454 -0.336429 0.153821 0.153574 0.169143 -0.315503 -0.332280 -0.360970 -0.303396 0.151760 -0.254190 -0.254201 -0.312025 -0.364411 -0.645810 -0.645068 0.268025 0.265118 0.238183 0.240180 0.249371 0.274671 0.277261 0.277283 0.272342 0.246080 0.240302 0.219722 0.240313 0.240066 0.219737 0.239983 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 O O N N N N C C C C C C C C C C C C C C C C C C -0.177103 -0.176480 -0.342159 -0.148513 -0.130931 -0.108971 0.502569 0.414386 -0.077429 -0.071311 0.153821 0.153574 0.169143 -0.077319 -0.092100 -0.111599 -0.028724 0.151760 0.023072 0.023082 -0.039683 -0.118330 0.054526 0.054718 0.00000 -1.83607293e+00 1.71349968e-02 1.23734807e-02 6.58823618e+02 -9.37096195e+00 2.21426895e+02 -6.65870402e-01 2.67747581e+00 1.08291978e+02 -3.5982 -0.0008 -0.0003 0.0013 3.0815 5.4604 18.8772 21.0391 39.0374 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8715 21.0251 39.0373 48.9239 54.9481 72.7833 92.2461 108.7154 118.5270 133.3318 155.1649 165.5242 191.6846 204.8855 237.5257 258.2694 276.3113 280.7526 305.1957 349.5752 377.2691 397.9831 404.4385 423.2314 436.2219 454.0556 462.9825 512.8616 526.6891 538.7433 545.3825 571.6867 608.7707 620.9063 627.6468 636.6027 672.1270 683.5609 728.8876 733.4875 734.8087 748.7379 805.8335 820.8050 821.4069 830.6283 833.0743 852.9368 899.4970 938.2445 939.5656 941.6051 962.7438 966.1594 984.1060 984.6177 987.8958 996.8817 1002.7145 1056.0613 1056.2741 1090.5866 1104.1230 1111.0831 1118.6241 1123.2978 1144.4282 1161.8809 1168.1240 1193.2968 1205.9877 1255.0476 1259.8613 1286.5109 1303.3100 1308.1476 1335.1136 1342.4679 1363.5154 1376.7425 1383.9668 1428.4970 1431.4096 1455.4517 1459.4021 1464.9721 1477.7857 1490.0627 1491.6308 1500.5990 1520.7764 1551.5473 1572.7117 1592.0025 1610.4138 1620.3066 1625.2287 1674.5611 2948.7468 2955.5916 3017.3772 3020.4658 3101.6409 3111.4653 3146.3211 3150.1148 3156.4231 3163.2906 3169.4053 3173.4692 3185.1934 3190.4353 3206.2639 3234.9553 4.2884 5.8411 5.7660 4.2550 4.7396 2.3095 6.0659 4.3360 1.7875 5.8941 4.4123 4.1740 1.2126 4.3671 8.5065 3.0757 4.8349 4.2472 6.8766 5.5063 5.2756 5.2058 3.4254 4.2380 3.6970 5.0420 4.0266 2.5840 5.2375 4.6464 2.6577 3.4385 8.1985 3.4484 4.0617 6.0354 5.9695 7.9367 5.8073 3.8097 6.8144 3.9192 1.2673 6.4211 1.9332 1.3284 1.6509 1.6962 7.5920 6.3556 3.1876 1.3120 1.3565 1.3982 1.3486 1.3828 2.8413 4.0617 2.6150 1.5059 1.2367 4.0115 1.2376 1.3283 1.4793 1.3594 1.9646 1.4515 1.4344 2.8926 1.7098 3.0083 2.8105 1.7201 1.3746 1.5436 5.6403 6.7936 3.1084 5.7345 6.1507 3.3562 1.2415 1.8783 1.6682 1.0408 1.0457 2.4487 1.1411 1.3672 1.9921 6.4093 7.4531 7.0022 6.3177 11.3425 6.2599 11.4598 1.0367 1.0391 1.0997 1.1028 1.0966 1.0946 1.0880 1.0866 1.0898 1.0884 1.0954 1.0959 1.0957 1.0958 1.0893 1.1110 0.0009 0.0015 0.0052 0.0060 0.0084 0.0072 0.0304 0.0302 0.0148 0.0617 0.0626 0.0674 0.0262 0.1080 0.2828 0.1209 0.2175 0.1972 0.3774 0.3965 0.4424 0.4858 0.3301 0.4473 0.4145 0.6125 0.5085 0.4004 0.8560 0.7946 0.4658 0.6621 1.7902 0.7833 0.9427 1.4411 1.5889 2.1850 1.8178 1.2076 2.1678 1.2945 0.4849 2.5488 0.7685 0.5400 0.6750 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