Gaussian 09 GINC-KIMIK2070 CBGUSER 000183903 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 286.2260999999998 0 1 AuxInfo=1/0/N:11,19,20,21,22,14,16,8,9,6,7,12,18,23,10,15,13,17,5,4,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NNNN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s10;s3s12;s10;s4s13;s14s15;s3s4;s17;s18;s18;s19;s20;s5s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s14;s16;s3;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13589.inp" -scrdir="/scratch/" chk=000183903.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 000183903 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R47 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 6 7 10 8 9 11 13 17 38 15 17 23 43 44 8 24 25 9 26 27 28 29 30 31 12 14 32 33 34 13 35 15 16 36 16 37 18 19 20 21 39 22 40 23 41 23 42 1.4954 1.4962 1.4198 1.5 1.5002 1.4931 1.4042 1.4371 1.0005 1.4117 1.3425 1.4085 1.0077 1.0081 1.5423 1.1131 1.1135 1.5416 1.1136 1.1143 1.1111 1.112 1.1119 1.1112 1.4042 1.4372 1.0999 1.1021 1.1022 1.3998 1.0828 1.438 1.3804 1.0903 1.4062 1.0898 1.4609 1.4089 1.4052 1.3898 1.0943 1.3912 1.0902 1.414 1.0867 1.4139 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 6 7 8 8 9 13 13 17 15 23 23 43 1 1 1 8 8 24 1 1 1 9 9 26 2 2 2 6 6 28 2 2 2 7 7 30 1 1 12 2 2 2 32 32 33 10 10 13 3 3 12 10 10 16 4 4 13 14 14 15 3 3 4 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 5 5 21 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 7 10 10 9 11 11 17 38 38 17 43 44 44 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 14 14 32 33 34 33 34 34 13 35 35 12 15 15 16 36 36 13 16 16 15 37 37 4 18 18 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 21 22 22 110.594 118.2811 118.1092 109.4434 110.4537 110.4535 106.6435 126.4589 126.8562 106.2286 117.5302 117.459 113.2328 109.4045 109.563 111.308 109.0143 109.9429 107.563 109.4443 111.1487 109.6488 109.9221 109.1926 107.4441 109.4114 108.2128 113.0351 109.034 109.6995 107.3519 109.2731 113.0666 108.2314 109.7678 109.0617 107.3471 120.691 118.7872 120.2946 115.1277 108.9387 108.9227 108.3679 108.3533 106.8177 117.1711 122.2324 120.5904 131.7787 105.6311 122.5896 122.163 118.6688 119.1579 109.9671 130.7246 119.3079 118.4686 121.8085 119.7229 111.5295 121.6352 126.8306 119.0417 121.441 119.5065 120.5887 119.252 120.159 120.6342 120.0769 119.2851 119.6279 119.9664 120.3941 119.6077 120.0414 120.3341 119.9523 119.9281 120.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 17 17 38 38 13 13 38 38 17 17 15 15 43 43 44 44 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 14 14 1 1 12 12 10 10 35 35 3 3 12 12 10 10 36 36 4 4 13 13 3 3 4 4 17 17 20 20 17 17 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 17 17 17 17 15 15 17 17 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 8 24 25 8 24 25 9 26 27 9 26 27 12 14 12 14 6 28 29 6 28 29 7 30 31 7 30 31 32 33 34 32 33 34 12 15 12 15 4 18 4 18 13 16 3 18 21 22 21 22 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 13 35 13 35 16 36 16 36 3 15 3 15 4 16 4 16 15 37 15 37 14 37 14 37 19 20 19 20 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 5 22 5 22 5 21 5 21 -58.8952 -178.3514 62.8101 160.417 40.9608 -77.8777 59.0599 -62.5419 178.8108 -160.177 78.2213 -40.4261 -17.5652 167.8937 -155.3154 30.1436 -60.6241 -179.3073 61.937 177.561 58.8778 -59.8779 60.6818 -61.8881 179.3306 -177.5032 59.9269 -58.8543 60.615 -61.317 -177.4842 -60.602 177.466 61.2988 179.6293 -0.0883 1.8501 -177.8675 0.0181 -179.2489 177.7859 -1.4812 -0.1191 179.6331 0.0619 179.2823 -161.7512 21.9478 -21.2011 162.4979 59.3296 177.5015 -65.2002 179.1235 -62.7046 54.5937 -63.1944 54.9775 172.2758 -59.5294 64.9923 -177.6598 62.8086 -172.6697 -55.3218 -179.5601 -55.0384 62.3095 -173.7443 5.3678 0.7144 179.8266 174.0791 -4.7503 -0.4842 -179.3136 179.5378 -0.785 0.4102 -179.9126 0.1298 -179.6549 -179.6203 0.5951 0.2694 -179.6723 179.0933 -0.8485 179.9545 -0.1025 -0.3126 179.6304 144.7478 -36.4563 -34.4004 144.3955 -179.6843 0.541 1.4961 -178.2786 179.5879 -1.1254 -1.6217 177.6649 -0.787 -179.5513 178.9856 0.2213 1.0357 179.5523 -178.2565 0.26 -176.1066 0.191 2.6523 178.95 175.9849 -0.3137 -2.5273 -178.8259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 264 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= 16290 NPrTT= 83167 LenC2= 12513 LenP2D= 39228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00461 0.00493 0.00509 0.00730 0.00794 0.00993 0.01340 0.01558 0.01568 0.01582 0.01732 0.01750 0.01766 0.01801 0.01822 0.01892 0.01922 0.01977 0.02014 0.02030 0.02055 0.02080 0.02086 0.02109 0.02125 0.02139 0.02161 0.02189 0.02564 0.02599 0.04138 0.04291 0.04394 0.04641 0.05324 0.05602 0.06027 0.06108 0.06856 0.07263 0.07736 0.08790 0.08883 0.08919 0.08998 0.09046 0.09829 0.12773 0.14562 0.15493 0.15765 0.15872 0.16000 0.16000 0.16000 0.16001 0.16002 0.16020 0.16021 0.16049 0.16097 0.16266 0.16496 0.17429 0.21538 0.21988 0.22011 0.22499 0.22936 0.23376 0.23946 0.24031 0.24942 0.24956 0.25004 0.25169 0.25847 0.27150 0.28372 0.30415 0.31031 0.31776 0.31995 0.32157 0.32247 0.32253 0.32398 0.32469 0.32482 0.32540 0.32715 0.33378 0.33448 0.33531 0.33790 0.34342 0.34754 0.34805 0.34858 0.35208 0.35266 0.35355 0.36285 0.36965 0.38070 0.39228 0.40557 0.41077 0.41225 0.41785 0.43408 0.43729 0.43946 0.44292 0.44484 0.44958 0.45642 0.46323 0.46452 0.47359 0.47526 0.49455 0.51310 0.52218 0.54842 RFO step: Lambda=-5.74398153D-08. 1 2 0.00043914 0.00000013 0.00000179 0.00000179 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 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.78702 2.80386 2.69037 2.79730 2.80004 2.78813 2.64695 2.67194 1.92175 2.66033 2.55664 2.63582 1.91920 1.91929 2.90971 2.08702 2.10932 2.90392 2.10638 2.08033 2.09077 2.11862 2.11822 2.09039 2.69148 2.72209 2.11629 2.08783 2.08780 2.66124 2.06575 2.71170 2.65275 2.06797 2.67321 2.06795 2.76514 2.69152 2.68799 2.64838 2.06841 2.65725 2.07421 2.69854 2.07318 2.69326 2.07300 1.95831 2.07826 2.08045 1.91895 1.96166 1.96254 1.88607 2.19979 2.19733 1.84256 2.11156 2.10736 2.06426 1.93208 1.90176 1.94667 1.88951 1.90153 1.89099 1.93624 1.92192 1.91873 1.89550 1.90924 1.88122 1.93818 1.89868 1.94418 1.90156 1.89617 1.88389 1.92375 1.94572 1.89760 1.90345 1.90541 1.88721 2.11803 2.08256 2.08175 1.97689 1.91444 1.91376 1.88567 1.88539 1.88528 2.05171 2.11809 2.11299 2.30689 1.82381 2.15238 2.13515 2.07698 2.07036 1.93172 2.28004 2.07143 2.07375 2.11106 2.09816 1.94062 2.15582 2.18674 2.07837 2.14887 2.05594 2.11745 2.05661 2.10913 2.11854 2.10813 2.05651 2.10616 2.09119 2.08583 2.10320 2.09204 2.08794 2.10742 2.11069 2.06508 -0.93888 -3.01492 1.18149 2.79463 0.71859 -1.36819 0.95365 -1.14529 3.06770 -2.78068 1.40356 -0.66663 0.12009 -2.97696 -2.38823 0.79791 -1.02288 -3.11551 1.09317 3.05987 0.96723 -1.10727 1.02710 -1.08931 3.11504 -3.05614 1.11062 -0.96821 1.08795 -1.02026 -3.08787 -1.08870 3.08628 1.01867 3.12822 0.00233 -0.01572 3.14157 -0.00096 -3.14122 -3.14021 0.00272 0.00242 3.14085 -0.00089 3.13934 -3.14037 0.00143 -0.00121 3.14058 0.97413 3.06505 -1.16987 3.05757 -1.13470 0.91357 -1.17262 0.91830 2.96656 -0.99044 1.15098 -3.07364 1.12413 -3.01763 -0.95907 -3.11008 -0.96865 1.08991 -3.08693 0.08471 0.01014 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0.00001 0.00004 -0.00001 0.00003 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 -0.00001 0.00013 0.00007 0.00015 0.00013 -0.00002 -0.00010 0.00012 0.00003 0.00002 0.00003 -0.00005 0.00004 0.00001 0.00002 0.00005 -0.00008 -0.00005 0.00000 0.00006 0.00006 -0.00002 -0.00008 -0.00002 -0.00008 -0.00001 0.00008 0.00000 0.00007 -0.00007 -0.00001 0.00009 0.00000 0.00002 -0.00003 -0.00007 -0.00003 0.00010 -0.00008 0.00009 0.00000 0.00001 0.00000 0.00000 -0.00011 0.00003 0.00000 -0.00002 -0.00005 0.00000 0.00005 0.00003 0.00000 -0.00003 0.00001 0.00006 -0.00007 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00003 -0.00002 0.00002 0.00000 -0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00005 0.00007 -0.00003 0.00001 -0.00027 -0.00037 -0.00032 -0.00014 -0.00015 -0.00020 0.00015 0.00013 0.00008 -0.00017 -0.00005 -0.00050 -0.00038 -0.00004 0.00001 0.00005 -0.00038 -0.00034 -0.00030 0.00004 -0.00004 -0.00001 0.00039 0.00032 0.00034 0.00019 0.00012 0.00025 -0.00013 -0.00020 -0.00007 -0.00009 -0.00082 0.00083 0.00011 0.00046 0.00037 -0.00046 -0.00056 -0.00066 -0.00021 0.00012 0.00022 -0.00033 -0.00042 0.00060 0.00052 -0.00005 -0.00011 -0.00015 0.00003 -0.00003 -0.00007 -0.00005 -0.00010 -0.00014 0.00010 0.00022 0.00013 0.00017 0.00028 0.00019 0.00009 0.00020 0.00011 0.00009 -0.00006 -0.00003 -0.00018 -0.00020 -0.00034 -0.00008 -0.00022 -0.00072 0.00012 -0.00058 0.00027 0.00093 0.00054 0.00028 -0.00010 0.00010 -0.00014 0.00024 0.00000 -0.00049 -0.00025 -0.00001 0.00023 0.00073 0.00076 0.00062 0.00065 -0.00004 -0.00004 -0.00007 -0.00007 0.00004 0.00016 0.00007 0.00019 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00005 -0.00013 -0.00007 -0.00004 0.00004 -0.00003 0.00005 0.00004 -0.00004 -0.00002 -0.00010 2.78699 2.80377 2.69044 2.79723 2.79994 2.78803 2.64697 2.67200 1.92176 2.66027 2.55660 2.63587 1.91923 1.91932 2.90971 2.08700 2.10932 2.90397 2.10637 2.08032 2.09079 2.11858 2.11819 2.09041 2.69153 2.72212 2.11625 2.08786 2.08784 2.66123 2.06575 2.71168 2.65275 2.06796 2.67323 2.06796 2.76514 2.69156 2.68798 2.64841 2.06841 2.65730 2.07421 2.69855 2.07318 2.69325 2.07299 1.95838 2.07825 2.08058 1.91902 1.96181 1.96267 1.88605 2.19969 2.19745 1.84259 2.11158 2.10739 2.06421 1.93212 1.90177 1.94668 1.88956 1.90145 1.89094 1.93624 1.92198 1.91879 1.89548 1.90915 1.88120 1.93810 1.89867 1.94426 1.90156 1.89623 1.88383 1.92374 1.94581 1.89760 1.90346 1.90537 1.88714 2.11800 2.08267 2.08166 1.97698 1.91444 1.91376 1.88567 1.88539 1.88517 2.05174 2.11809 2.11297 2.30684 1.82382 2.15243 2.13518 2.07699 2.07033 1.93172 2.28010 2.07136 2.07379 2.11105 2.09814 1.94060 2.15582 2.18677 2.07837 2.14886 2.05596 2.11743 2.05658 2.10917 2.11854 2.10810 2.05654 2.10614 2.09121 2.08583 2.10317 2.09208 2.08794 2.10739 2.11067 2.06512 -0.93881 -3.01495 1.18150 2.79437 0.71822 -1.36851 0.95351 -1.14544 3.06750 -2.78054 1.40369 -0.66655 0.11991 -2.97701 -2.38873 0.79753 -1.02292 -3.11550 1.09322 3.05949 0.96690 -1.10756 1.02714 -1.08935 3.11503 -3.05575 1.11094 -0.96787 1.08813 -1.02014 -3.08762 -1.08883 3.08609 1.01860 3.12813 0.00150 -0.01488 -3.14151 -0.00050 -3.14085 -3.14067 0.00216 0.00176 3.14064 -0.00077 3.13956 -3.14070 0.00101 -0.00061 3.14110 0.97408 3.06494 -1.17002 3.05759 -1.13473 0.91350 -1.17267 0.91819 2.96642 -0.99034 1.15120 -3.07351 1.12429 -3.01735 -0.95887 -3.10999 -0.96845 1.09003 -3.08684 0.08466 0.01011 -3.10158 3.10493 0.00376 0.00707 -3.09411 3.13834 -0.02060 -0.03307 3.09119 -0.00204 -3.14128 -3.13035 0.01358 -0.01431 -3.13401 3.08701 -0.03269 -3.13447 -0.01461 0.00423 3.12409 3.14124 -0.00145 0.00106 3.14155 3.14051 -0.00089 -0.00004 -3.14144 -3.14068 0.00087 -0.00018 3.14137 0.00004 -3.14149 3.14144 -0.00010 0.00039 -3.14148 -3.14116 0.00015 -3.14132 0.00016 0.00021 -3.14149 3.14111 -0.00037 -0.00021 3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.002030 0.000439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.389376e-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 R47 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 16 17 18 18 19 19 20 20 21 21 22 22 6 7 10 8 9 11 13 17 38 15 17 23 43 44 8 24 25 9 26 27 28 29 30 31 12 14 32 33 34 13 35 15 16 36 16 37 18 19 20 21 39 22 40 23 41 23 42 1.4748 1.4837 1.4237 1.4803 1.4817 1.4754 1.4007 1.4139 1.0169 1.4078 1.3529 1.3948 1.0156 1.0156 1.5397 1.1044 1.1162 1.5367 1.1147 1.1009 1.1064 1.1211 1.1209 1.1062 1.4243 1.4405 1.1199 1.1048 1.1048 1.4083 1.0931 1.435 1.4038 1.0943 1.4146 1.0943 1.4632 1.4243 1.4224 1.4015 1.0946 1.4062 1.0976 1.428 1.0971 1.4252 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 6 7 8 8 9 13 13 17 15 23 23 43 1 1 1 8 8 24 1 1 1 9 9 26 2 2 2 6 6 28 2 2 2 7 7 30 1 1 12 2 2 2 32 32 33 10 10 13 3 3 12 10 10 16 4 4 13 14 14 15 3 3 4 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 5 5 21 1 1 1 2 2 2 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 7 10 10 9 11 11 17 38 38 17 43 44 44 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 12 14 14 32 33 34 33 34 34 13 35 35 12 15 15 16 36 36 13 16 16 15 37 37 4 18 18 19 20 20 21 39 39 22 40 40 23 41 41 23 42 42 21 22 22 112.2031 119.0754 119.2008 109.9477 112.3948 112.4452 108.0637 126.0386 125.8976 105.5707 120.9837 120.7428 118.2733 110.7 108.9625 111.5358 108.261 108.9495 108.346 110.9382 110.1177 109.9352 108.6041 109.3912 107.7858 111.0496 108.7861 111.3933 108.9511 108.6424 107.9391 110.2225 111.4816 108.7243 109.0594 109.1717 108.1291 121.3541 119.3221 119.2753 113.2673 109.6893 109.6503 108.0407 108.0251 108.0187 117.5542 121.3577 121.0652 132.1748 104.4969 123.3223 122.335 119.0023 118.623 110.6791 130.6365 118.6841 118.8172 120.955 120.2156 111.1894 123.5195 125.291 119.082 123.1213 117.7967 121.3208 117.8352 120.844 121.3833 120.7872 117.8295 120.6742 119.8165 119.5093 120.5048 119.865 119.6302 120.7464 120.9335 118.3202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 8 9 9 9 17 17 38 38 13 13 38 38 17 17 15 15 43 43 44 44 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 14 14 1 1 12 12 10 10 35 35 3 3 12 12 10 10 36 36 4 4 13 13 3 3 4 4 17 17 20 20 17 17 19 19 18 18 39 39 18 18 40 40 19 19 41 41 20 20 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 17 17 17 17 15 15 17 17 23 23 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 8 24 25 8 24 25 9 26 27 9 26 27 12 14 12 14 6 28 29 6 28 29 7 30 31 7 30 31 32 33 34 32 33 34 12 15 12 15 4 18 4 18 13 16 3 18 21 22 21 22 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 13 35 13 35 16 36 16 36 3 15 3 15 4 16 4 16 15 37 15 37 14 37 14 37 19 20 19 20 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 5 22 5 22 5 21 5 -53.7936 -172.7423 67.6942 160.1208 41.1721 -78.3915 54.64 -65.6205 175.7661 -159.3214 80.4181 -38.1953 6.8805 -170.5672 -136.8355 45.7168 -58.6067 -178.5058 62.634 175.3176 55.4185 -63.4417 58.8487 -62.4131 178.4785 -175.1042 63.6341 -55.4744 62.3347 -58.4565 -176.9219 -62.3777 176.8311 58.3657 179.234 0.1332 -0.9006 -180.0014 -0.055 -179.9787 -179.9206 0.1558 0.1386 179.9575 -0.0512 179.8708 -179.9297 0.0817 -0.0692 179.9422 55.8136 175.6145 -67.0286 175.1857 -65.0134 52.3435 -67.1863 52.6145 169.9714 -56.7483 65.9464 -176.1065 64.4077 -172.8976 -54.9504 -178.1944 -55.4997 62.4474 -176.868 4.8538 0.5809 -177.6974 177.9107 0.2348 0.4094 -177.2665 179.8549 -1.187 -1.8615 177.0966 -0.1699 -180.0133 -179.3724 0.7842 -0.8254 -179.5573 176.8589 -1.873 -179.5642 -0.8226 0.2427 178.9843 179.9382 -0.1266 0.0254 179.9606 179.9403 -0.0485 0.0016 -179.9871 -179.9503 0.0407 -0.0143 179.9766 0.0019 -179.9944 179.9904 -0.0059 0.0234 -179.9963 -179.9678 0.0125 -179.9822 0.0067 0.0141 -179.997 179.9697 -0.0192 -0.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2260999999998 AuxInfo=1/0/N:11,19,20,21,22,14,16,8,9,6,7,12,18,23,10,15,13,17,5,4,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NNNN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s10;s3s12;s10;s4s13;s14s15;s3s4;s17;s18;s18;s19;s20;s5s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s14;s16;s3;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.897421 0.000000 4.995980 7.702167 0.000000 5.622846 8.511993 2.298545 0.000000 11.538436 14.263725 6.564735 6.547156 0.000000 1.495379 2.483297 5.332954 6.469061 11.860976 0.000000 1.496218 2.480669 6.232797 6.511924 12.694151 2.459435 0.000000 2.479409 1.500048 6.741683 7.851622 13.246746 1.542334 2.897297 0.000000 2.480106 1.500152 7.469904 7.885531 13.993280 2.899739 1.541615 2.449233 0.000000 1.419791 4.305708 3.759382 4.207418 10.228496 2.502764 2.501247 3.780457 3.778931 0.000000 4.286927 1.493077 9.064031 9.904331 15.613330 3.816093 3.814062 2.458606 2.458689 5.706715 0.000000 2.454088 5.157402 2.559367 3.664906 9.121930 2.873014 3.764214 4.296637 4.934125 1.404151 6.537717 0.000000 3.704908 6.510746 1.404191 2.333907 7.843730 4.271173 4.877142 5.686226 6.151595 2.392948 7.897387 1.399800 0.000000 2.458963 5.166370 4.142741 3.758357 10.198950 3.810356 2.896153 4.931850 4.267322 1.437173 6.519735 2.464358 2.768393 0.000000 4.230767 7.119961 2.264436 1.411702 7.811894 5.161599 5.105069 6.520343 6.474705 2.815832 8.512744 2.489097 1.437985 2.394462 0.000000 3.736534 6.525498 3.594674 2.561349 9.103034 4.966142 4.266783 6.189207 5.644734 2.466410 7.886011 2.880679 2.454538 1.380412 1.406181 0.000000 5.960737 8.788350 1.437072 1.342452 5.673510 6.528693 7.049911 7.941386 8.372174 4.597813 10.172235 3.662467 2.278784 4.547427 2.203261 3.585741 0.000000 7.376541 10.168401 2.530163 2.507523 4.213050 7.844215 8.496053 9.253959 9.809073 6.035511 11.542438 5.013365 3.673178 6.001481 3.633252 4.980814 1.460898 0.000000 8.344813 11.166091 3.725283 3.031134 3.708707 8.907558 9.327770 10.360607 10.721343 6.956552 12.580522 6.069068 4.697642 6.716190 4.346730 5.551367 2.473394 1.408925 0.000000 7.979397 10.666443 3.043557 3.698420 3.709497 8.267176 9.234553 9.599968 10.439903 6.737662 11.974279 5.564774 4.366639 6.913268 4.645815 6.026289 2.500077 1.405191 2.431014 0.000000 9.676727 12.476928 4.901157 4.398727 2.443731 10.170344 10.694305 11.618291 12.076485 8.302631 13.883163 7.349746 5.996627 8.100520 5.722992 6.933076 3.755163 2.430939 1.389797 2.808543 0.000000 9.362019 12.029262 4.402029 4.887262 2.443351 9.610819 10.613474 10.940989 11.826517 8.119733 13.332972 6.936787 5.739946 8.267114 5.956236 7.323037 3.773867 2.429416 2.808347 1.391154 2.449162 0.000000 10.139738 12.880561 5.179185 5.173182 1.408498 10.493465 11.286890 11.889218 12.590845 8.823037 14.238607 7.731306 6.440961 8.797069 6.413872 7.720015 4.266546 2.805866 2.423587 2.424427 1.413957 1.413862 0.000000 2.142402 3.444340 4.712352 6.153012 11.136326 1.113113 3.425159 2.176347 3.897142 2.671774 4.626137 2.502254 3.850330 4.094920 4.959665 5.049348 6.013282 7.239813 8.399714 7.507775 9.600681 8.825483 9.796827 0.000000 2.164743 2.760647 5.543893 6.714577 11.974081 1.113480 2.756239 2.188642 3.336578 2.951847 4.124646 3.222539 4.549159 4.190971 5.448648 5.292431 6.739025 8.017306 8.996778 8.498045 10.244154 9.806090 10.617168 1.796347 0.000000 2.163584 2.754012 6.455052 6.759513 12.840863 2.751938 1.113610 3.328878 2.187841 2.950453 4.119040 4.073442 5.149823 3.337121 5.393838 4.609471 7.270561 8.687877 9.434761 9.487194 10.791265 10.838214 11.440874 3.771563 2.579872 0.000000 2.145109 3.444973 6.343015 6.227869 12.626789 3.426819 1.114278 3.899158 2.178903 2.668241 4.628234 4.063618 4.941798 2.473719 4.854232 3.777620 6.956979 8.416982 9.153220 9.257544 10.538601 10.631193 11.220149 4.268096 3.774929 1.796025 0.000000 3.438001 2.127556 7.225487 8.566140 13.618290 2.175102 3.890410 1.111088 3.407009 4.634653 2.675293 4.920000 6.309120 5.884195 7.287007 7.091614 8.515421 9.754598 10.896327 9.998148 12.103051 11.295539 12.292210 2.517499 2.481085 4.128871 4.941674 0.000000 2.770192 2.189072 6.819272 7.894056 13.247864 2.184387 3.342545 1.111985 2.759200 3.976027 2.757505 4.466736 5.789139 5.058780 6.591596 6.267515 7.987747 9.284675 10.450827 9.552265 11.694289 10.893563 11.902044 2.474769 3.104729 4.041771 4.156449 1.791085 0.000000 2.770053 2.189504 7.582219 7.928877 14.039100 3.343406 2.184593 2.759271 1.111927 3.973547 2.758425 5.118420 6.273633 4.368507 6.542577 5.693900 8.441456 9.870923 10.829699 10.446034 12.176748 11.835539 12.644872 4.150968 4.047054 3.105013 2.481329 3.773110 2.603645 0.000000 3.439076 2.127969 8.373003 8.619968 14.853562 3.893603 2.174913 3.407241 1.111198 4.632686 2.675520 5.863840 7.023812 4.904466 7.216433 6.257017 9.201525 10.651523 11.484119 11.361059 12.855449 12.745873 13.446356 4.940948 4.138477 2.482833 2.517927 4.235555 3.772973 1.791071 0.000000 4.565807 2.198567 9.265184 10.071107 15.768483 4.225738 4.224468 2.786638 2.786598 5.954257 1.099879 6.782470 8.107511 6.720674 8.695194 8.060100 10.350249 11.713541 12.797920 12.088446 14.093400 13.448580 14.401502 4.899257 4.767650 4.763334 4.903784 3.094734 2.628161 2.629088 3.094591 0.000000 4.892275 2.124146 9.413058 10.461652 15.911682 4.102506 4.600332 2.701122 3.410344 6.290209 1.102089 6.948271 8.340702 7.250803 9.095805 8.595143 10.608839 11.929764 13.005200 12.280388 14.271232 13.609659 14.558702 4.788190 4.270489 4.769571 5.521808 2.441472 3.106621 3.776824 3.668406 1.785576 0.000000 4.892275 2.124001 9.801988 10.479795 16.366662 4.602780 4.100316 3.410198 2.700822 6.289286 1.102168 7.247548 8.575759 6.939245 9.071948 8.319622 10.845273 12.245795 13.214523 12.765747 14.543229 14.134501 14.978629 5.520549 4.776859 4.265949 4.788800 3.668175 3.775899 3.107211 2.441229 1.785476 1.769819 0.000000 2.725271 5.008470 2.888683 4.494660 9.341706 2.545866 4.134817 3.929309 5.099719 2.183100 6.322080 1.082797 2.162074 3.460909 3.467408 3.963326 4.216577 5.417951 6.570631 5.746021 7.763923 7.074872 7.989012 1.839713 2.858078 4.393686 4.668547 4.341114 4.136041 5.322852 6.092807 6.587939 6.572591 7.129641 0.000000 2.661093 4.942745 5.231441 4.677887 11.190449 4.128646 2.529916 5.007201 3.803318 2.181211 6.206436 3.438859 3.858306 1.090295 3.384459 2.135618 5.575383 7.016904 7.656662 7.962441 9.043453 9.307013 9.795836 4.638245 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6.332346 3.483978 8.644687 3.982606 3.450157 2.179082 2.180989 1.094313 4.132289 5.386351 5.627602 6.654850 6.994087 7.852600 8.022667 6.008513 6.398570 5.516042 4.388566 8.011629 7.004129 6.226358 6.874235 8.731828 9.420679 9.030532 5.075130 2.491169 0.000000 5.413156 7.901338 1.016945 3.254889 6.559529 5.464906 6.626714 6.936059 7.871588 4.324868 9.279649 2.952852 2.161535 4.931058 3.233013 4.522764 2.172454 2.845944 4.247896 2.824593 5.253672 4.186121 5.252710 4.869462 5.386144 6.653317 6.897136 7.238588 7.206607 8.148980 8.743458 9.639301 9.480793 10.004871 2.919645 6.022487 5.411826 0.000000 8.232692 11.116545 4.078003 2.567600 4.626308 8.996368 9.103377 10.422725 10.508254 6.810851 12.529645 6.135609 4.734268 6.289167 3.972450 4.964741 2.664792 2.163912 1.094557 3.421868 2.176031 3.913910 3.455763 8.604948 9.155131 9.280453 8.780416 11.064206 10.467842 10.552868 11.204455 12.727085 13.042752 13.093248 6.835716 7.113423 4.912345 4.727858 0.000000 7.588198 10.067015 2.727771 4.149168 4.601702 7.619947 8.779339 9.069602 10.049635 6.449452 11.433478 5.115466 4.123384 6.873996 4.776022 6.183939 2.798080 2.196895 3.444837 1.097623 3.914057 2.150145 3.437180 6.968983 7.491452 8.764055 8.991042 9.298257 9.315982 10.313320 10.908225 11.790132 11.586758 12.168292 5.075840 7.962025 6.871879 2.181511 4.343492 0.000000 10.571972 13.426670 5.947919 4.984143 2.692546 11.194146 11.503235 12.648958 12.914218 9.163261 14.846171 8.318877 6.916974 8.758622 6.385561 7.459968 4.655775 3.453197 2.167180 3.913873 1.097080 3.445985 2.187719 10.708164 11.274741 11.618800 11.238790 13.192370 12.712755 12.985226 13.631863 15.065688 15.284272 15.446994 8.854463 9.612160 7.412680 6.286347 2.508170 5.011130 0.000000 10.038740 12.529566 5.082707 5.931531 2.695521 10.079512 11.209583 11.517283 12.503736 8.860446 13.890999 7.559284 6.478876 9.153894 6.884443 8.291632 4.706820 3.455864 3.916490 2.171836 3.447157 1.096983 2.186442 9.402254 9.929032 11.171429 11.367211 11.707744 11.741136 12.751950 13.349621 14.241021 14.019087 14.628944 7.538078 10.222784 8.808008 4.644370 5.010840 2.464899 4.357688 0.000000 12.111869 14.739343 7.078274 7.288725 1.015599 12.313418 13.224422 13.770553 14.577199 10.834862 16.127754 9.639993 8.412602 10.890595 8.492073 9.828391 6.319590 4.867943 4.559573 4.070706 3.378125 2.673508 2.106047 11.663079 12.212295 13.213148 13.243879 14.040177 13.940509 14.771766 15.389403 16.440983 16.328033 16.836443 9.774165 11.904522 10.121232 6.855963 5.520762 4.759335 3.705380 2.483068 0.000000 12.285973 15.045983 7.337493 6.993355 1.015645 12.686899 13.318782 14.156311 14.713485 10.929115 16.458600 9.881249 8.545187 10.753631 8.328724 9.551999 6.298831 4.861943 4.060848 4.557566 2.667688 3.375698 2.103656 12.099367 12.665302 13.360567 13.193759 14.551554 14.271394 14.846605 15.481850 16.726315 16.770118 17.120122 10.200589 11.693053 9.657574 7.355821 4.785484 5.497246 2.473247 3.707938 1.743606 0.000000 1.1242888 0.0764464 0.0721445 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= 249 250 250 250 250 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 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= 16290 NPrTT= 83167 LenC2= 12462 LenP2D= 39059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.60D-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= 249 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -970.628472770906 -970.714613179007 -0.086140408102 -970.878943295946 -0.164330116939 -970.140508834458 0.738434461487 -970.879267878671 -0.738759044212 -970.967744711182 -0.088476832511 -970.968054293833 -0.000309582652 -970.968271891415 -0.000217597581 -970.968299175279 -0.000027283864 -970.968207888928 0.000091286351 -970.968213840941 -0.000005952013 -970.968210817225 0.000003023715 -970.968214661636 -0.000003844410 -970.968214746802 -0.000000085166 -970.968214748274 -0.000000001472 -970.968214748492 -0.000000000218 -970.968214748508 -0.000000000015 -970.968214748542 -0.000000000034 -970.968214749 18 9.664830237730e+02 -5.729278190594e+03 2.056432720041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. 7.48625337e-02 1.79682954e+00 2.56296718e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007449824 0.003964622 0.014171971 -0.002670845 -0.000899858 -0.017517846 -0.000971892 -0.032079935 -0.003438542 0.000147238 -0.003480024 0.001874631 -0.008356455 0.001035453 0.004684589 0.002204897 -0.001616120 -0.010592166 0.000585293 -0.003581874 -0.010106878 -0.000712105 0.001134689 0.013346478 -0.000619227 0.001350319 0.013494972 -0.013237752 -0.006051541 -0.004833170 0.002601860 0.000873181 0.016859179 0.009616445 0.003283269 0.000453875 0.006444292 -0.001001399 -0.000865308 -0.013906759 0.003948153 0.000540331 0.010748056 0.010075308 0.000465513 0.015095028 -0.006124442 0.000213038 -0.010729730 0.011204596 0.000409143 -0.013373159 -0.007537322 0.000747021 -0.002501520 -0.008523103 0.004086263 -0.005121517 0.006730658 -0.000053543 0.001991312 -0.000053489 -0.001023130 0.003610638 0.000353098 0.000231041 0.016928028 0.002419300 -0.003842135 -0.007382970 -0.004050614 0.000805618 -0.000774100 -0.001142376 0.000021587 -0.000158655 0.001475364 -0.000658929 -0.005421570 0.009359818 0.001329199 0.000072134 -0.002577744 0.000210773 -0.000047732 -0.003054759 -0.003178083 0.001416014 0.002166951 -0.003705539 0.001527920 0.002304929 -0.000231915 0.001821608 -0.001476872 -0.010321202 0.000071645 0.002448661 -0.000297026 -0.001136043 -0.002093044 0.000113450 -0.000284357 0.005336070 0.000796890 0.002575275 -0.002238689 -0.000653182 0.000075256 -0.003069482 -0.000116342 0.003969688 0.015193882 0.001569890 -0.001650296 0.000498128 -0.000218771 -0.002945157 0.002153479 -0.002591735 0.005074188 -0.003164828 0.002831492 0.003361676 0.005132181 -0.003482892 0.002750761 0.010040692 -0.006983976 0.006762413 -0.008665287 0.005455362 0.032079935 0.006610825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -970.980994682541 -970.981024340753 -0.000029658212 -970.981027470890 -0.000003130137 -970.980999095357 0.000028375533 -970.981005043300 -0.000005947943 -970.981002154682 0.000002888618 -970.981005436233 -0.000003281551 -970.981005542710 -0.000000106477 -970.981005542868 -0.000000000157 -970.981005542955 -0.000000000088 -970.981005543002 -0.000000000047 -970.981005543 11 9.661097170860e+02 -5.715249239477e+03 2.049660613383e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.036066 -14.011320 -14.004241 -13.989928 -13.967869 -9.952920 -9.951554 -9.933251 -9.931305 -9.923398 -9.922441 -9.919518 -9.918415 -9.911135 -9.907388 -9.906222 -9.906133 -9.900697 -9.897201 -9.895608 -9.892904 -9.890282 -9.886852 -0.917033 -0.865886 -0.842626 -0.829051 -0.788280 -0.765683 -0.746786 -0.695346 -0.687300 -0.673007 -0.667595 -0.656375 -0.628104 -0.588896 -0.581717 -0.563867 -0.558462 -0.552462 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5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.15919 0.83104 0.81249 0.76003 0.94461 0.96925 1.15280 0.11079 0.10406 0.34677 1.15942 0.83090 0.83483 0.73267 0.89916 0.95270 1.15605 0.05556 0.10570 0.33680 1.15913 0.83108 0.82414 0.74812 0.97001 0.99252 1.15900 0.13078 0.19460 0.47369 1.15978 0.83026 0.88334 0.77255 0.95473 1.06421 0.89525 0.00700 0.18975 0.30503 1.15902 0.83142 0.81070 0.75529 0.95027 0.97983 1.22546 0.19514 0.21373 0.56986 1.17429 0.81418 0.73089 0.64180 0.90383 0.79944 0.93992 0.09033 0.09935 0.19117 1.17431 0.81414 0.73231 0.63868 0.83873 0.92286 0.87621 0.05638 0.16532 0.15760 1.17433 0.81414 0.73016 0.64177 0.84399 0.91639 0.87045 0.04649 0.17911 0.17008 1.17434 0.81418 0.73245 0.62072 0.89602 0.80192 0.93328 0.10033 0.08491 0.21175 1.17441 0.81405 0.76382 0.33002 0.83361 0.92893 0.80029 -0.15798 -0.20434 0.20019 1.17430 0.81432 0.73508 0.68237 0.80566 0.94276 0.92694 0.09908 0.22296 0.21177 1.17422 0.81409 0.73203 0.57844 0.89263 0.92553 0.84582 0.08670 0.21445 0.29998 1.17432 0.81389 0.75917 0.31863 0.87555 0.89604 0.82466 -0.14535 -0.06056 0.20709 1.17432 0.81413 0.74556 0.53534 0.92658 0.89872 0.80441 0.15949 0.06560 0.27531 1.17430 0.81393 0.75784 0.40985 0.86451 0.90912 0.83804 -0.04894 0.09403 0.22928 1.17437 0.81405 0.74939 0.55989 0.91403 0.94312 0.76071 0.01287 0.17912 0.24345 1.17439 0.81397 0.77240 0.32284 0.89889 0.82884 0.82869 -0.09526 0.18280 0.21829 1.17427 0.81390 0.74613 0.47253 0.89442 0.91785 0.82120 -0.08391 -0.36785 0.22255 1.17439 0.81398 0.75387 0.56698 0.91849 0.95239 0.73676 0.05664 0.18645 0.22173 1.17437 0.81401 0.74898 0.54606 0.92329 0.92073 0.76904 0.11679 0.08473 0.26125 1.17431 0.81412 0.74212 0.55424 0.92929 0.89786 0.80812 0.16167 0.06361 0.27488 1.17431 0.81414 0.74188 0.54551 0.90940 0.91145 0.81479 0.12038 0.13239 0.27236 1.17445 0.81411 0.76940 0.31067 0.83036 0.94709 0.77513 -0.07080 -0.22798 0.18284 0.51510 0.26891 0.51045 0.28629 0.51054 0.27449 0.51690 0.27370 0.51519 0.27561 0.50893 0.30333 0.50893 0.30327 0.51498 0.27630 0.50874 0.30284 0.51308 0.26389 0.51303 0.26274 0.51673 0.24028 0.51730 0.26402 0.51402 0.24401 0.49397 0.20450 0.51095 0.21406 0.51976 0.29081 0.51521 0.26742 0.51562 0.26972 0.49569 0.19923 0.49529 0.19719 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 N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.191025 -0.063776 -0.483084 -0.061889 -0.690726 -0.385207 -0.376553 -0.386897 -0.369887 0.517003 -0.615237 -0.563880 0.336564 -0.399444 -0.041957 -0.350998 0.054148 0.388914 -0.381690 -0.359268 -0.420220 -0.436594 0.494730 0.215992 0.203253 0.214969 0.209403 0.209205 0.187732 0.187795 0.208714 0.188423 0.223033 0.224227 0.242990 0.218679 0.241974 0.301526 0.274990 0.189431 0.217368 0.214668 0.305080 0.307519 0.00000 3.96873156e-01 1.54707256e+00 -1.24701247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0088 3.9323 -0.3170 4.0719 -74.8122 -123.6399 -145.2700 11.9694 2.1340 -2.7295 39.7618 -9.0659 -30.6960 11.9694 2.1340 -2.7295 396.6798 6.7998 -15.7335 38.6947 39.5864 -22.6539 -5.0091 -5.4045 -7.3207 16.1736 -12208.5703 -1193.8173 -260.3427 427.3930 107.5253 79.9627 49.8546 18.7356 55.8997 -2784.4330 -3217.6495 -285.4543 -80.4091 18.0349 -11.5338 0 -970.9810055 5.885E-9 1.931E-5 29.5619444,-6.7402431,-22.8217013,8.8989713,1.5865606,-2.0292921 C01 [X(C18H21N5)] 0.3968732 1.5470726 -0.1247012 @ -0.000023774 0.000003232 0.000028217 -0.000007098 -0.000022576 -0.000024922 0.000008636 0.000005192 -0.000087571 -0.000014292 0.000045901 0.000049302 0.000001954 0.000000240 0.000025998 0.000012942 -0.000002935 -0.000013824 0.000025957 -0.000000724 -0.000016783 -0.000002509 -0.000007194 0.000000678 -0.000011750 0.000019855 -0.000005459 -0.000001897 -0.000003687 -0.000013529 0.000029576 -0.000016043 -0.000007305 0.000001971 0.000002298 -0.000006351 -0.000005789 -0.000015221 0.000103377 0.000005456 -0.000012664 -0.000001697 0.000039822 -0.000001958 -0.000066901 -0.000013154 0.000001560 -0.000019945 -0.000006991 -0.000062913 0.000011356 0.000003304 0.000022111 -0.000002777 -0.000004955 -0.000016598 0.000001248 -0.000021261 0.000003660 -0.000000678 0.000020643 0.000002008 -0.000001353 0.000031683 0.000009938 -0.000000628 -0.000048030 0.000004427 -0.000004516 -0.000004207 -0.000005994 0.000012497 -0.000006252 -0.000004425 0.000001403 -0.000004178 -0.000001885 -0.000002688 -0.000010225 0.000006754 -0.000002251 -0.000002233 -0.000001377 -0.000001845 0.000000397 0.000004103 0.000006378 0.000001939 -0.000001566 0.000005883 -0.000001858 -0.000004180 -0.000001552 -0.000000336 -0.000000643 0.000003909 -0.000006696 0.000003792 0.000003394 -0.000009125 -0.000002045 0.000006456 -0.000002736 0.000010246 -0.000001970 0.000006341 -0.000000546 0.000008290 0.000005267 -0.000003599 0.000003059 -0.000011214 0.000018872 0.000012156 -0.000002351 0.000003704 0.000002150 -0.000008499 -0.000002575 0.000007190 0.000004761 0.000002968 0.000002584 0.000002081 0.000004754 0.000001918 0.000010794 0.000023105 -0.000005103 0.000017889 -0.000007372 -0.000007797 286.2260999999998 AuxInfo=1/0/N:11,19,20,21,22,14,16,8,9,6,7,12,18,23,10,15,13,17,5,4,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NNNN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s10;s3s12;s10;s4s13;s14s15;s3s4;s17;s18;s18;s19;s20;s5s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s14;s16;s3;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000183903 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H21N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 286.2260999999998 0 1 AuxInfo=1/0/N:11,19,20,21,22,14,16,8,9,6,7,12,18,23,10,15,13,17,5,4,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NNNN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s10;s3s12;s10;s4s13;s14s15;s3s4;s17;s18;s18;s19;s20;s5s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s14;s16;s3;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14403.inp" -scrdir="/scratch/" chk=000183903-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 000183903 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 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000138 0.000042 0.052691 0.014514 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.315903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.4978753757 272 636 272 82 82 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 0 286.2260999999998 AuxInfo=1/0/N:11,19,20,21,22,14,16,8,9,6,7,12,18,23,10,15,13,17,5,4,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NNNN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s10;s3s12;s10;s4s13;s14s15;s3s4;s17;s18;s18;s19;s20;s5s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s14;s16;s3;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.896953 0.000000 5.033738 7.717419 0.000000 5.668121 8.555511 2.283076 0.000000 11.649767 14.355382 6.641464 6.576404 0.000000 1.474828 2.489843 5.354876 6.491132 11.962873 0.000000 1.483741 2.476093 6.187612 6.557022 12.723918 2.455698 0.000000 2.480189 1.480267 6.842928 7.900260 13.430755 1.539750 2.877404 0.000000 2.488474 1.481718 7.502139 7.948739 14.100299 2.892286 1.536689 2.425541 0.000000 1.423685 4.314188 3.786674 4.245475 10.326912 2.498546 2.507889 3.787194 3.792203 0.000000 4.300457 1.475413 9.126785 9.966569 15.759524 3.817004 3.807094 2.456052 2.457982 5.724052 0.000000 2.483053 5.166571 2.567866 3.679670 9.206685 2.886307 3.714715 4.377346 4.955437 1.424268 6.584194 0.000000 3.741784 6.532439 1.400706 2.338321 7.914834 4.288751 4.859313 5.760360 6.189132 2.422277 7.952740 1.408267 0.000000 2.471927 5.207903 4.149908 3.785543 10.267858 3.811999 3.020410 4.901101 4.317716 1.440465 6.544680 2.471838 2.780152 0.000000 4.278291 7.169379 2.242187 1.407786 7.846958 5.185569 5.163143 6.563992 6.541975 2.856236 8.575882 2.502521 1.434967 2.426114 0.000000 3.772754 6.584576 3.580383 2.564539 9.137904 4.983309 4.384140 6.188990 5.718282 2.491710 7.937094 2.888338 2.451297 1.403772 1.414601 0.000000 5.999799 8.809835 1.413930 1.352914 5.727733 6.542000 7.043162 8.012132 8.417355 4.630668 10.229785 3.668246 2.278021 4.571534 2.198803 3.591228 0.000000 7.424233 10.196205 2.534818 2.501773 4.265192 7.871267 8.483788 9.347495 9.858479 6.075186 11.612705 5.031288 3.683259 6.025357 3.625116 4.980127 1.463247 0.000000 8.426523 11.269667 3.807298 2.940513 3.733214 9.027669 9.394867 10.487265 10.795987 7.026480 12.689776 6.152038 4.751484 6.719755 4.306582 5.492484 2.489113 1.424292 0.000000 8.049899 10.672776 3.021306 3.795099 3.735620 8.256921 9.190700 9.727208 10.518804 6.802058 12.066332 5.572938 4.388321 7.004670 4.713128 6.119797 2.537505 1.422421 2.437505 0.000000 9.775582 12.595367 4.994903 4.341941 2.453828 10.307756 10.764708 11.774257 12.166298 8.387671 14.014853 7.446833 6.063866 8.119280 5.702294 6.892296 3.785933 2.463323 1.401464 2.816801 0.000000 9.455956 12.066207 4.426890 4.967837 2.453666 9.641118 10.590790 11.103846 11.924497 8.204375 13.454753 6.978371 5.787020 8.362406 6.021289 7.408822 3.822644 2.466525 2.819519 1.406155 2.449781 0.000000 10.264000 12.987142 5.270327 5.211039 1.394815 10.609140 11.335039 12.080962 12.711161 8.934911 14.395255 7.830140 6.525935 8.878308 6.460360 7.765906 4.333031 2.870380 2.458708 2.458266 1.428004 1.425213 0.000000 2.110304 3.426404 4.855017 6.183971 11.349552 1.104403 3.399674 2.157829 3.858074 2.657266 4.606930 2.628562 3.942144 4.008380 4.976365 4.994887 6.093441 7.352848 8.556492 7.646509 9.790942 9.007090 10.017459 0.000000 2.151653 2.795692 5.387655 6.706665 11.908945 1.116202 2.803874 2.175536 3.367049 2.957069 4.123818 3.074145 4.449314 4.314366 5.462886 5.397622 6.638211 7.907407 9.115742 8.190196 10.355771 9.551535 10.576891 1.800453 0.000000 2.140470 2.749855 6.284602 6.784877 12.744847 2.767321 1.114650 3.311111 2.167201 2.961280 4.085864 3.918900 5.048313 3.573755 5.446940 4.808527 7.179969 8.574721 9.519711 9.211907 10.858594 10.593028 11.373060 3.785196 2.653363 0.000000 2.127726 3.424443 6.312719 6.288096 12.670569 3.404862 1.100860 3.864108 2.167172 2.667415 4.614544 4.024190 4.935021 2.604600 4.923986 3.907504 6.969949 8.423225 9.192635 9.277113 10.583086 10.661567 11.280166 4.218986 3.808398 1.789967 0.000000 3.425700 2.114264 7.294845 8.593390 13.775280 2.168277 3.869894 1.106388 3.382191 4.630809 2.662646 4.969425 6.355057 5.856852 7.311685 7.086329 8.555241 9.817484 11.033770 10.049836 12.268834 11.392065 12.457830 2.511644 2.445920 4.112175 4.905497 0.000000 2.782375 2.158432 7.054772 7.968575 13.573206 2.175176 3.311080 1.121128 2.725376 3.983923 2.772403 4.654714 5.950437 4.935829 6.644970 6.199035 8.149609 9.489304 10.576079 9.924479 11.869573 11.294554 12.223528 2.429718 3.092252 4.018237 4.105046 1.801423 0.000000 2.786621 2.160641 7.721943 8.014725 14.263606 3.317357 2.177803 2.725160 1.120915 3.984931 2.777351 5.223641 6.382075 4.322533 6.617912 5.700885 8.563221 10.012926 10.892819 10.734136 12.273073 12.136480 12.872360 4.075967 4.058854 3.091888 2.469683 3.736623 2.543930 0.000000 3.436129 2.114583 8.344796 8.671276 14.891984 3.886416 2.168304 3.381177 1.106188 4.638218 2.664266 5.836343 7.020391 4.997307 7.277938 6.363621 9.206414 10.650321 11.539668 11.350244 12.916353 12.751242 13.503049 4.905347 4.176204 2.455095 2.509698 4.210159 3.735662 1.803258 0.000000 4.603763 2.176325 9.443101 10.175313 16.049109 4.233802 4.228610 2.789834 2.792002 5.992001 1.119893 6.917172 8.243239 6.701724 8.787648 8.083856 10.496551 11.889314 12.926021 12.388734 14.260269 13.777337 14.681647 4.874197 4.776662 4.747341 4.899545 3.084627 2.638280 2.644373 3.087151 0.000000 4.894132 2.120357 9.444425 10.501054 16.024247 4.097671 4.591815 2.698429 3.409795 6.296556 1.104832 6.969759 8.370040 7.272736 9.139122 8.637161 10.634795 11.967015 13.118223 12.299176 14.404950 13.664034 14.683739 4.771159 4.250321 4.738704 5.505927 2.428317 3.127424 3.789407 3.664579 1.800327 0.000000 4.896785 2.119852 9.806506 10.527926 16.442895 4.604945 4.088854 3.407655 2.698936 6.298498 1.104818 7.249301 8.592602 6.994575 9.127358 8.394372 10.863069 12.265591 13.301590 12.770505 14.643199 14.164737 15.070918 5.504431 4.788699 4.223122 4.771465 3.663448 3.784281 3.131016 2.428777 1.800137 1.787856 0.000000 2.749914 4.991648 2.914723 4.519696 9.447344 2.560350 4.020749 4.059685 5.098012 2.200886 6.366269 1.093146 2.183331 3.474284 3.489738 3.980817 4.230065 5.447827 6.700488 5.725610 7.909147 7.102553 8.108888 2.141519 2.527128 4.092718 4.577754 4.428214 4.469484 5.469424 6.009552 6.777174 6.583742 7.096006 0.000000 2.683344 5.017942 5.240600 4.699909 11.250057 4.142981 2.775569 4.949821 3.888133 2.191128 6.238546 3.456959 3.873615 1.094324 3.412893 2.154046 5.598268 7.037192 7.637563 8.065458 9.038616 9.409332 9.867774 4.511268 4.731808 3.485808 2.043397 5.997532 4.899121 3.758719 4.437222 6.314150 7.087890 6.581504 4.376053 0.000000 4.650011 7.347211 4.422719 2.884798 9.352562 5.950890 5.061097 7.061080 6.332346 3.483978 8.644687 3.982606 3.450157 2.179082 2.180989 1.094313 4.132290 5.386351 5.627602 6.654850 6.994087 7.852600 8.022667 6.008513 6.398570 5.516041 4.388566 8.011630 7.004129 6.226359 6.874235 8.731828 9.420679 9.030532 5.075130 2.491169 0.000000 5.413156 7.901339 1.016945 3.254889 6.559529 5.464906 6.626714 6.936059 7.871588 4.324869 9.279649 2.952852 2.161536 4.931057 3.233012 4.522764 2.172454 2.845943 4.247896 2.824593 5.253672 4.186121 5.252709 4.869462 5.386144 6.653317 6.897136 7.238589 7.206608 8.148980 8.743458 9.639301 9.480793 10.004871 2.919645 6.022487 5.411826 0.000000 8.232692 11.116545 4.078003 2.567600 4.626309 8.996368 9.103376 10.422725 10.508253 6.810851 12.529645 6.135609 4.734268 6.289166 3.972450 4.964741 2.664793 2.163913 1.094557 3.421868 2.176031 3.913911 3.455764 8.604948 9.155131 9.280453 8.780415 11.064207 10.467842 10.552868 11.204455 12.727085 13.042752 13.093248 6.835716 7.113423 4.912345 4.727858 0.000000 7.588197 10.067016 2.727771 4.149168 4.601702 7.619947 8.779339 9.069601 10.049635 6.449453 11.433479 5.115466 4.123384 6.873996 4.776022 6.183939 2.798080 2.196894 3.444837 1.097623 3.914056 2.150144 3.437180 6.968982 7.491452 8.764055 8.991042 9.298257 9.315982 10.313321 10.908225 11.790131 11.586758 12.168292 5.075839 7.962026 6.871879 2.181511 4.343493 0.000000 10.571972 13.426670 5.947919 4.984143 2.692547 11.194146 11.503235 12.648958 12.914218 9.163261 14.846171 8.318877 6.916975 8.758622 6.385561 7.459968 4.655776 3.453198 2.167180 3.913873 1.097080 3.445986 2.187719 10.708164 11.274741 11.618800 11.238790 13.192371 12.712755 12.985227 13.631863 15.065688 15.284273 15.446993 8.854463 9.612161 7.412680 6.286347 2.508170 5.011130 0.000000 10.038739 12.529566 5.082707 5.931530 2.695521 10.079511 11.209583 11.517282 12.503736 8.860446 13.890999 7.559283 6.478876 9.153893 6.884443 8.291632 4.706820 3.455864 3.916490 2.171836 3.447157 1.096983 2.186442 9.402253 9.929032 11.171429 11.367210 11.707744 11.741136 12.751950 13.349621 14.241020 14.019088 14.628944 7.538077 10.222784 8.808008 4.644369 5.010841 2.464899 4.357689 0.000000 12.111869 14.739344 7.078274 7.288724 1.015598 12.313418 13.224422 13.770553 14.577198 10.834862 16.127754 9.639993 8.412602 10.890595 8.492072 9.828392 6.319590 4.867943 4.559573 4.070707 3.378125 2.673508 2.106047 11.663079 12.212295 13.213148 13.243879 14.040178 13.940509 14.771767 15.389403 16.440983 16.328034 16.836443 9.774164 11.904523 10.121233 6.855963 5.520762 4.759335 3.705380 2.483068 0.000000 12.285972 15.045982 7.337493 6.993355 1.015644 12.686898 13.318782 14.156310 14.713484 10.929115 16.458599 9.881248 8.545187 10.753631 8.328723 9.551999 6.298831 4.861943 4.060847 4.557566 2.667688 3.375698 2.103655 12.099366 12.665302 13.360567 13.193758 14.551554 14.271394 14.846605 15.481850 16.726315 16.770118 17.120121 10.200589 11.693053 9.657574 7.355820 4.785484 5.497245 2.473247 3.707937 1.743605 0.000000 C18H21N5 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 0 286.2260999999998 AuxInfo=1/0/N:11,19,20,21,22,14,16,8,9,6,7,12,18,23,10,15,13,17,5,4,3,2,1/E:(2,3)(4,5)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2/rA:44NNNN2NCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2s6;s2s7;s1;s2;s10;s3s12;s10;s4s13;s14s15;s3s4;s17;s18;s18;s19;s20;s5s21s22;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s14;s16;s3;s19;s20;s21;s22;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1242887 0.0764464 0.0721446 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= 16290 NPrTT= 83167 LenC2= 12462 LenP2D= 39059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.60D-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= 249 249 249 249 249 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -970.648335481149 -970.767995517426 -0.119660036276 -970.898015025147 -0.130019507721 -970.194230996778 0.703784028368 -970.895233377742 -0.701002380964 -970.980184363036 -0.084950985294 -970.980582718850 -0.000398355814 -970.980765273376 -0.000182554526 -970.980787356378 -0.000022083002 -970.980944281755 -0.000156925376 -970.980951546859 -0.000007265104 -970.980947380890 0.000004165969 -970.980952518296 -0.000005137406 -970.980952659056 -0.000000140761 -970.980952660451 -0.000000001395 -970.980952660648 -0.000000000197 -970.980952660664 -0.000000000016 -970.980952660673 -0.000000000009 -970.980952661 18 9.661100107778e+02 -5.715249824462e+03 2.049660985648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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= 402652468 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= 640000000 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= 1.56D-14 1.00D-09 XBig12= 1.57D+03 3.30D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 2.84D+02 2.28D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.00D+00 1.48D-01. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 6.47D-04 3.93D-03. 88 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 7.09D-08 1.87D-05. 9 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 5.33D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.61D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 627 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 523.376 25.989 218.322 0.717 -5.300 116.277 871.725 80.597 469.501 -1.184 -23.379 190.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5268.300S 2017-10-14T19:38:29.000+02:00 -14.03606 -14.01131 -14.00424 -13.98992 -13.96787 -9.95292 -9.95155 -9.93324 -9.93130 -9.92340 -9.92244 -9.91952 -9.91842 -9.91113 -9.90738 -9.90622 -9.90613 -9.90069 -9.89719 -9.89560 -9.89290 -9.89027 -9.88684 -0.91703 -0.86588 -0.84262 -0.82905 -0.78828 -0.76568 -0.74678 -0.69534 -0.68730 -0.67300 -0.66759 -0.65637 -0.62810 -0.58889 -0.58171 -0.56386 -0.55846 -0.55246 -0.52664 -0.52205 -0.49256 -0.48527 -0.47491 -0.47391 -0.45702 -0.43651 -0.42193 -0.41757 -0.41327 -0.40836 -0.39458 -0.39052 -0.38357 -0.38062 -0.37939 -0.37666 -0.37362 -0.36836 -0.35511 -0.34049 -0.33809 -0.33374 -0.32878 -0.32277 -0.31083 -0.30885 -0.30313 -0.29710 -0.29626 -0.28984 -0.27278 -0.25566 -0.22264 -0.21871 -0.20153 -0.19058 -0.17509 -0.16507 -0.14428 -0.05053 -0.03180 -0.01054 0.00605 0.04713 0.04939 0.05678 0.07223 0.08171 0.09240 0.10221 0.10399 0.10706 0.10936 0.12132 0.12401 0.12729 0.13025 0.13706 0.14562 0.14660 0.15019 0.15434 0.15988 0.16704 0.16905 0.16981 0.17334 0.17533 0.18102 0.18295 0.19164 0.19759 0.20092 0.20409 0.20698 0.21640 0.21987 0.22392 0.23087 0.23575 0.23820 0.25304 0.26100 0.27157 0.27179 0.27464 0.27934 0.28868 0.29044 0.30248 0.30922 0.30961 0.31594 0.32350 0.33057 0.33170 0.33552 0.34094 0.34425 0.35034 0.35388 0.35794 0.36181 0.36415 0.36755 0.37363 0.37986 0.38431 0.38580 0.39174 0.39528 0.40368 0.40582 0.41364 0.41615 0.42250 0.42551 0.42974 0.43308 0.43478 0.44157 0.44518 0.44764 0.45512 0.47368 0.47745 0.48316 0.50126 0.50212 0.50967 0.51338 0.52443 0.53372 0.54056 0.55759 0.56967 0.57777 0.59372 0.60162 0.62071 0.62384 0.62794 0.64422 0.64987 0.65994 0.67630 0.67833 0.68509 0.69749 0.70430 0.73326 0.73675 0.76076 0.78051 0.80235 0.81496 0.81957 0.83735 0.84070 0.87241 0.88760 0.90409 0.90831 0.92100 0.92767 0.93475 0.94810 0.95839 0.96579 0.97197 0.98213 0.99545 1.01748 1.02932 1.03264 1.03877 1.04568 1.05625 1.06187 1.06618 1.07095 1.11301 1.12799 1.13700 1.14602 1.14978 1.15143 1.15839 1.17858 1.18994 1.21710 1.23640 1.24115 1.24645 1.26179 1.29255 1.34198 1.39192 1.41706 1.46145 1.46675 1.48243 1.51744 1.53139 1.57965 1.62214 22.29429 22.41255 22.50929 22.52095 22.56754 22.57861 22.58112 22.58966 22.60514 22.61015 22.63448 22.66173 22.67938 22.70751 22.72446 22.74053 22.79211 22.80218 31.48934 31.50998 31.52804 31.59153 31.61486 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 N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.190936 -0.063673 -0.483157 -0.061874 -0.690740 -0.385272 -0.376707 -0.386842 -0.369863 0.516995 -0.615300 -0.563817 0.336575 -0.399432 -0.042028 -0.350938 0.054333 0.388874 -0.381586 -0.359370 -0.420276 -0.436524 0.494737 0.215993 0.203247 0.215002 0.209432 0.209181 0.187714 0.187767 0.208718 0.188419 0.223037 0.224238 0.242938 0.218654 0.241934 0.301524 0.274948 0.189459 0.217390 0.214630 0.305076 0.307519 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 N N N N N C C C C C C C C C C C C C C C C C C -0.190936 -0.063673 -0.181633 -0.061874 -0.078146 0.033969 0.047727 0.010053 0.026622 0.516995 0.020395 -0.320879 0.336575 -0.180778 -0.042028 -0.109004 0.054333 0.388874 -0.106637 -0.169911 -0.202886 -0.221893 0.494737 0.00000 -4.01318621e-01 -1.55056248e+00 3.49299487e-02 5.23376409e+02 2.59892574e+01 2.18321634e+02 7.16952701e-01 -5.30009096e+00 1.16277011e+02 -17.2136 -2.0481 -0.0011 0.0002 0.0011 3.1550 19.6213 28.5682 37.7106 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 19.2359 28.2846 37.4101 58.3122 61.7581 96.7284 130.8673 149.8404 183.9510 207.1315 214.6421 244.3762 252.5017 279.6400 291.6284 309.8960 328.7628 341.9700 360.9457 377.2990 379.2494 387.4400 406.4753 409.4156 433.6894 449.7339 482.5694 490.1926 517.2032 532.0956 569.7825 573.9898 619.5939 635.4266 643.2818 649.8180 686.1204 716.3430 743.3207 750.4182 760.9401 803.4970 805.2363 810.2279 821.9028 826.5491 839.6851 851.5731 883.0191 923.8199 925.5843 933.8999 945.2390 961.6314 983.0527 996.1154 1008.9166 1016.1902 1045.2517 1055.7959 1066.3941 1070.1637 1076.5106 1123.7181 1127.3010 1133.4575 1148.2927 1158.7634 1191.8142 1192.1305 1202.6735 1224.2711 1231.3462 1251.7708 1262.4428 1286.6037 1289.0275 1301.4205 1306.7664 1317.5546 1333.8402 1343.0352 1350.2022 1361.9089 1372.6431 1375.8028 1382.5120 1388.5159 1428.0194 1446.6817 1453.1662 1454.9571 1458.9672 1460.4516 1466.1895 1472.6530 1479.4972 1481.3681 1503.1640 1549.3382 1574.7092 1586.5958 1633.9999 1644.0740 1645.1454 2843.2135 2847.5320 2864.8338 2896.3841 2916.2742 3019.2802 3026.6441 3031.2060 3046.7710 3077.2737 3088.9924 3106.5564 3121.5974 3133.7750 3144.6750 3158.4826 3163.5682 3167.7021 3565.7768 3609.4887 3706.1184 4.0481 3.1894 4.3852 4.8526 3.8995 4.6549 4.7663 3.9133 4.6487 3.0856 1.3049 2.5393 4.0712 2.4848 2.8590 5.5396 3.0767 2.8669 1.3229 2.4931 1.0412 2.3111 2.8148 5.6569 3.0736 3.4617 2.7900 5.1656 2.4277 4.7337 1.1977 4.2600 2.9818 6.7043 4.4870 3.7416 5.2358 4.4647 3.7430 2.8314 3.0993 1.4081 2.8490 2.2186 3.4873 2.4106 1.6247 1.6097 5.1338 8.0924 1.4156 1.9386 1.3906 2.6718 1.3547 3.0315 2.4858 1.4511 1.7277 1.8785 2.7282 1.6831 1.7538 1.5921 1.4609 1.3147 2.6811 3.2566 1.6328 1.1138 1.3038 2.5033 2.1044 1.7782 2.2769 1.6656 1.6206 1.7214 1.5533 2.5618 1.8014 1.3250 1.5299 2.4610 1.5752 1.4531 3.8138 4.7199 1.1806 3.8699 1.0802 1.6355 1.0697 1.5984 1.1660 1.1152 1.0558 4.3152 3.3215 4.4391 6.5949 7.5347 2.1876 5.1042 2.0137 1.0706 1.0644 1.0617 1.0687 1.0709 1.0729 1.0881 1.0902 1.0902 1.1010 1.0892 1.0861 1.0896 1.0960 1.0866 1.0911 1.0951 1.0963 1.0449 1.0804 1.1040 0.0009 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