Gaussian 09 GINC-KIMIK2070 CBGUSER 000278186 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 266.23139999999984 0 1 AuxInfo=1/0/N:8,21,22,17,19,18,20,16,15,10,11,13,12,14,9,4,5,6,7,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41NCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s2;s2;s1;s3;s5;s6;s7;s6;s7;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13468.inp" -scrdir="/scratch/" chk=000278186.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 000278186 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 4 8 3 6 7 5 9 5 23 24 10 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 19 32 20 33 16 34 35 21 36 22 37 21 38 22 39 40 41 1.525 1.51 1.4844 1.5301 1.5302 1.5299 1.4138 1.387 1.5017 1.1124 1.1088 1.3872 1.4062 1.4008 1.4043 1.4025 1.1023 1.1035 1.1013 1.4061 1.0883 1.4058 1.0863 1.3958 1.0896 1.3967 1.0914 1.399 1.093 1.3982 1.0907 1.3954 1.0885 1.0888 1.3992 1.0881 1.3987 1.0887 1.3968 1.0883 1.3974 1.0886 1.0874 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 4 1 1 1 3 3 6 2 2 5 1 1 1 5 5 23 3 3 4 2 2 11 2 2 12 1 1 1 25 25 26 3 3 15 5 5 16 6 6 17 7 7 18 6 6 19 7 7 20 9 9 16 10 10 15 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 4 8 8 3 6 7 6 7 7 5 9 9 5 23 24 23 24 24 4 10 10 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 16 34 34 15 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 108.7953 115.473 112.0917 103.5774 108.8284 112.1371 108.5658 111.3418 112.0 110.4554 129.082 120.4626 105.3564 106.7368 113.8299 111.9203 111.4998 107.4765 110.2186 121.0882 128.6928 119.1585 121.6673 119.1402 120.4914 120.4184 119.0521 108.5453 108.8894 115.2782 107.1394 108.5627 108.1351 118.6111 121.0469 120.3414 118.327 121.2018 120.4708 120.4188 120.0415 119.5386 120.4502 119.993 119.5565 120.2985 119.9626 119.7389 120.4126 120.2703 119.3169 120.7794 119.3179 119.9024 120.7317 119.3743 119.8938 120.1778 119.8608 119.9614 120.1998 119.8168 119.9833 120.3344 119.6454 120.0199 120.2395 119.7403 120.0202 119.6287 120.128 120.2433 119.6407 120.1487 120.2106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 8 2 2 2 8 8 8 2 2 2 4 4 4 1 1 6 6 7 7 1 1 3 3 7 7 1 1 3 3 6 6 2 2 9 9 2 2 5 5 1 1 23 23 24 24 3 3 4 4 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 3 3 28 28 5 5 29 29 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 9 9 34 34 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 1 1 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 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 5 5 5 5 5 5 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 6 7 3 6 7 5 23 24 5 23 24 25 26 27 25 26 27 5 9 5 9 5 9 11 13 11 13 11 13 12 14 12 14 12 14 4 10 4 10 15 28 15 28 3 10 3 10 3 10 16 29 16 29 17 30 17 30 19 32 19 32 18 31 18 31 20 33 20 33 16 34 16 34 15 35 15 35 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 10 35 10 35 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 12.319 127.6861 -107.8424 139.3458 -105.2871 19.1844 -12.3652 -131.4989 110.0998 -141.301 99.5654 -18.8359 175.2314 58.9154 -62.7795 -59.4218 -175.7378 62.5673 -7.7915 172.2797 -123.3452 56.7261 112.9097 -67.019 169.6985 -12.4425 -78.2046 99.6544 45.1461 -136.9949 -88.746 88.9865 155.7196 -26.5479 33.9474 -148.3201 0.299 -179.9131 -179.7652 0.0227 179.861 -0.4214 -0.0615 179.6561 7.4601 -172.3072 123.0815 -56.6857 -116.4915 63.7412 0.0528 -179.7089 179.7978 0.0361 178.2977 -2.0726 0.384 -179.9863 -178.3627 1.521 -0.5034 179.3804 178.552 -1.6519 0.7889 -179.4151 -178.5758 1.5995 -0.811 179.3644 0.0251 179.8138 -179.6946 0.0942 -0.0893 -179.9065 179.6742 -0.143 -0.0698 179.9697 -179.7013 0.3382 -0.3056 179.6747 179.8975 -0.1222 0.311 -179.8864 -179.573 0.2296 0.3508 -179.6373 -179.8229 0.189 0.0513 179.8676 -179.7362 0.0801 -0.1283 -179.9991 179.8322 -0.0386 -0.1653 179.8661 179.8545 -0.1141 0.0084 179.879 -179.7935 0.0772 0.143 -179.8885 -179.869 0.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 13367 LenP2D= 43574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.49D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00541 0.00664 0.00915 0.01030 0.01237 0.01404 0.01476 0.01572 0.01809 0.02032 0.02054 0.02064 0.02084 0.02085 0.02088 0.02089 0.02104 0.02105 0.02113 0.02115 0.02118 0.02118 0.02120 0.02121 0.02124 0.02126 0.02135 0.02159 0.02171 0.02286 0.02394 0.04521 0.06480 0.06851 0.06927 0.07389 0.07584 0.08303 0.09354 0.10410 0.12092 0.15565 0.15871 0.15956 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16008 0.16017 0.16032 0.16061 0.16117 0.19278 0.19699 0.21960 0.21996 0.22001 0.22007 0.22018 0.22649 0.22954 0.23425 0.23603 0.24305 0.26252 0.26861 0.27647 0.29023 0.29683 0.30872 0.31673 0.32304 0.32367 0.32682 0.33289 0.33424 0.33534 0.34315 0.34551 0.34758 0.34868 0.34900 0.34959 0.34970 0.34979 0.34999 0.35023 0.35026 0.35049 0.35097 0.35190 0.35237 0.38403 0.41542 0.41647 0.41725 0.41850 0.41964 0.42981 0.44795 0.45150 0.45366 0.45592 0.45744 0.45843 0.45950 0.46123 0.46696 0.46809 0.48296 RFO step: Lambda=-1.85629833D-07. 1 2 0.00092269 0.00000044 0.00000075 0.00000071 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.85928 2.80379 2.77001 2.90974 2.91882 2.94485 2.67230 2.65785 2.86313 2.09325 2.11651 2.65967 2.68156 2.67632 2.68599 2.68246 2.08999 2.08677 2.10656 2.67625 2.06960 2.67772 2.07145 2.66931 2.07167 2.66700 2.07118 2.66893 2.06949 2.67052 2.06956 2.67665 2.07074 2.07106 2.67203 2.07144 2.67256 2.07134 2.67227 2.07164 2.67048 2.07153 2.07124 2.07087 1.91772 2.08234 2.03047 1.74224 1.94037 1.92876 1.93011 1.94247 1.96787 1.92718 2.24820 2.10752 1.78588 1.92764 1.96944 1.97851 1.93162 1.87250 1.90817 2.10813 2.26685 2.11098 2.09853 2.07031 2.10034 2.11878 2.05877 1.89869 1.91726 1.99219 1.87903 1.88735 1.88600 2.07275 2.10717 2.10318 2.07229 2.10995 2.10094 2.10711 2.08959 2.08642 2.11498 2.08513 2.08300 2.10780 2.05910 2.11625 2.11227 2.08894 2.08185 2.10373 2.09051 2.08893 2.10194 2.09208 2.08915 2.09874 2.08924 2.09521 2.09879 2.08838 2.09601 2.09931 2.09022 2.09364 2.10121 2.08752 2.09444 2.08303 2.09947 2.10068 2.08032 2.10153 2.10134 0.49060 2.52791 -1.55627 2.90041 -1.34547 0.85353 -0.49082 -2.60214 1.58535 -2.92463 1.24724 -0.84846 2.97850 0.92576 -1.19543 -0.94014 -2.99288 1.16912 -0.30219 2.86534 -2.34720 0.82034 1.73440 -1.38125 2.85365 -0.37730 -1.51082 1.54142 0.67649 -2.55446 -1.46529 1.56366 2.89878 -0.35545 0.71820 -2.53604 0.01854 -3.11585 3.13662 0.00223 3.11347 -0.04171 0.00017 3.12817 0.28186 -2.86780 2.35769 -0.79197 -1.82075 1.31278 -0.00216 -3.13884 -3.13490 0.01161 3.06128 -0.09197 0.00762 3.13756 -3.06775 0.06468 -0.01345 3.11898 3.04054 -0.11452 0.00778 3.13591 -3.04066 0.11872 -0.00911 -3.13292 -0.00257 3.13387 -3.13061 0.00584 -0.00025 -3.13481 3.13646 0.00190 0.00149 3.14146 -3.12847 0.01151 -0.00226 3.13623 -3.13040 0.00808 0.01020 -3.13732 -3.12192 0.01374 0.00495 -3.13102 3.12883 -0.00714 0.00264 3.13721 -3.13381 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-0.00002 -0.00025 -0.00014 0.00016 0.00013 0.00017 0.00014 0.00017 0.00017 0.00019 0.00009 0.00009 0.00003 -0.00013 0.00010 -0.00006 -0.00002 -0.00003 0.00009 0.00008 0.00002 0.00009 0.00007 -0.00002 -0.00005 0.00000 0.00000 -0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00008 0.00000 -0.00001 0.00000 -0.00016 -0.00043 -0.00047 -0.00018 -0.00027 -0.00024 0.00015 0.00053 -0.00001 0.00006 -0.00001 -0.00005 -0.00007 -0.00015 0.00001 -0.00005 0.00008 0.00017 -0.00001 -0.00001 0.00002 -0.00016 0.00024 0.00001 0.00006 0.00009 -0.00017 0.00004 -0.00014 -0.00015 0.00016 0.00004 0.00007 0.00007 0.00004 -0.00011 0.00007 0.00003 -0.00010 0.00001 0.00000 -0.00002 0.00006 -0.00012 0.00006 -0.00005 -0.00030 0.00034 0.00012 0.00001 -0.00013 -0.00003 -0.00003 0.00006 -0.00005 -0.00006 0.00011 -0.00003 0.00002 0.00001 0.00005 0.00003 -0.00008 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00004 0.00059 0.00056 0.00017 -0.00088 -0.00091 -0.00131 -0.00057 -0.00039 -0.00051 0.00084 0.00101 0.00090 -0.00005 -0.00019 -0.00007 -0.00149 -0.00162 -0.00151 -0.00045 -0.00032 -0.00010 0.00003 -0.00061 -0.00048 -0.00054 0.00062 -0.00082 0.00034 0.00000 0.00116 -0.00001 -0.00023 0.00005 -0.00017 -0.00056 -0.00079 0.00012 0.00031 0.00000 0.00020 -0.00029 -0.00032 -0.00015 -0.00018 0.00028 0.00006 0.00003 -0.00018 0.00027 0.00005 -0.00012 -0.00006 0.00012 0.00018 0.00050 0.00048 -0.00066 -0.00068 -0.00064 -0.00081 0.00049 0.00032 0.00004 0.00027 0.00024 0.00047 0.00001 -0.00011 -0.00020 -0.00032 0.00003 0.00008 0.00006 0.00011 0.00001 0.00005 -0.00006 -0.00001 0.00044 0.00027 0.00046 0.00029 -0.00007 -0.00001 -0.00029 -0.00024 -0.00010 0.00013 0.00008 0.00031 -0.00003 -0.00007 0.00010 0.00005 0.00004 -0.00001 -0.00001 -0.00005 -0.00004 -0.00020 0.00013 -0.00003 -0.00016 -0.00008 -0.00021 -0.00013 -0.00013 0.00003 -0.00036 -0.00020 0.00021 0.00012 0.00025 0.00017 2.85945 2.80396 2.77021 2.90982 2.91891 2.94488 2.67217 2.65796 2.86307 2.09324 2.11648 2.65976 2.68164 2.67634 2.68608 2.68252 2.08997 2.08671 2.10655 2.67624 2.06955 2.67768 2.07145 2.66932 2.07167 2.66696 2.07118 2.66893 2.06949 2.67057 2.06952 2.67669 2.07074 2.07105 2.67203 2.07145 2.67260 2.07134 2.67227 2.07164 2.67041 2.07154 2.07123 2.07087 1.91756 2.08191 2.03000 1.74207 1.94009 1.92852 1.93026 1.94300 1.96786 1.92724 2.24819 2.10747 1.78581 1.92749 1.96945 1.97845 1.93170 1.87267 1.90816 2.10813 2.26687 2.11082 2.09876 2.07031 2.10040 2.11887 2.05860 1.89873 1.91712 1.99205 1.87919 1.88739 1.88607 2.07282 2.10721 2.10307 2.07236 2.10998 2.10084 2.10712 2.08960 2.08640 2.11504 2.08501 2.08306 2.10775 2.05880 2.11659 2.11239 2.08895 2.08172 2.10371 2.09048 2.08899 2.10189 2.09202 2.08926 2.09871 2.08925 2.09522 2.09884 2.08841 2.09594 2.09935 2.09020 2.09362 2.10119 2.08751 2.09447 2.08304 2.09945 2.10069 2.08028 2.10152 2.10137 0.49119 2.52846 -1.55611 2.89952 -1.34638 0.85223 -0.49138 -2.60253 1.58484 -2.92379 1.24825 -0.84757 2.97845 0.92557 -1.19550 -0.94162 -2.99450 1.16762 -0.30264 2.86503 -2.34730 0.82036 1.73379 -1.38173 2.85311 -0.37668 -1.51164 1.54176 0.67649 -2.55330 -1.46529 1.56343 2.89883 -0.35562 0.71764 -2.53682 0.01866 -3.11553 3.13662 0.00243 3.11318 -0.04203 0.00002 3.12799 0.28214 -2.86773 2.35772 -0.79215 -1.82048 1.31283 -0.00228 -3.13890 -3.13478 0.01179 3.06177 -0.09149 0.00697 3.13688 -3.06838 0.06387 -0.01296 3.11930 3.04058 -0.11425 0.00802 3.13638 -3.04064 0.11861 -0.00931 -3.13324 -0.00254 3.13395 -3.13054 0.00594 -0.00024 -3.13476 3.13640 0.00188 0.00193 -3.14145 -3.12801 0.01180 -0.00232 3.13622 -3.13069 0.00784 0.01010 -3.13718 -3.12184 0.01406 0.00492 -3.13109 3.12893 -0.00709 0.00268 3.13720 -3.13382 0.00071 -0.00496 3.13818 3.13843 -0.00162 -0.00231 3.13619 -3.14083 -0.00234 -0.00099 3.13905 -3.13688 0.00316 0.00103 -3.13747 3.13702 -0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000017 0.003217 0.000923 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.427851e-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 1 1 1 2 2 2 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 4 8 3 6 7 5 9 5 23 24 10 11 13 12 14 25 26 27 15 28 16 29 17 30 18 31 19 32 20 33 16 34 35 21 36 22 37 21 38 22 39 40 41 1.5131 1.4837 1.4658 1.5398 1.5446 1.5583 1.4141 1.4065 1.5151 1.1077 1.12 1.4074 1.419 1.4162 1.4214 1.4195 1.106 1.1043 1.1147 1.4162 1.0952 1.417 1.0962 1.4125 1.0963 1.4113 1.096 1.4123 1.0951 1.4132 1.0952 1.4164 1.0958 1.096 1.414 1.0962 1.4143 1.0961 1.4141 1.0963 1.4132 1.0962 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 1 1 1 3 3 6 2 2 5 1 1 1 5 5 23 3 3 4 2 2 11 2 2 12 1 1 1 25 25 26 3 3 15 5 5 16 6 6 17 7 7 18 6 6 19 7 7 20 9 9 16 10 10 15 11 11 21 12 12 22 13 13 21 14 14 22 17 17 19 18 18 20 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 4 8 8 3 6 7 6 7 7 5 9 9 5 23 24 23 24 24 4 10 10 11 13 13 12 14 14 25 26 27 26 27 27 15 28 28 16 29 29 17 30 30 18 31 31 19 32 32 20 33 33 16 34 34 15 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 109.877 119.3092 116.3375 99.8233 111.1749 110.5098 110.5871 111.2953 112.7506 110.4193 128.8125 120.7518 102.3232 110.4455 112.8403 113.36 110.6737 107.2864 109.33 120.7872 129.8812 120.9504 120.2367 118.6198 120.3407 121.3971 117.9589 108.7867 109.8507 114.1444 107.6605 108.1374 108.0598 118.7599 120.7322 120.5032 118.7334 120.8911 120.3748 120.7286 119.7249 119.5431 121.1793 119.4693 119.347 120.768 117.9778 121.252 121.0239 119.6874 119.2809 120.5351 119.7776 119.6867 120.4322 119.8674 119.6992 120.249 119.7044 120.0465 120.2519 119.6553 120.0926 120.2816 119.7607 119.9569 120.3907 119.6062 120.0023 119.3488 120.2909 120.3602 119.1934 120.4086 120.3978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 4 4 4 8 8 8 2 2 2 8 8 8 2 2 2 4 4 4 1 1 6 6 7 7 1 1 3 3 7 7 1 1 3 3 6 6 2 2 9 9 2 2 5 5 1 1 23 23 24 24 3 3 4 4 2 2 13 13 2 2 11 11 2 2 14 14 2 2 12 12 3 3 28 28 5 5 29 29 6 6 30 30 7 7 31 31 6 6 32 32 7 7 33 33 9 9 34 34 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 1 1 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 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 9 9 9 9 5 5 5 5 5 5 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 6 7 3 6 7 5 23 24 5 23 24 25 26 27 25 26 27 5 9 5 9 5 9 11 13 11 13 11 13 12 14 12 14 12 14 4 10 4 10 15 28 15 28 3 10 3 10 3 10 16 29 16 29 17 30 17 30 19 32 19 32 18 31 18 31 20 33 20 33 16 34 16 34 15 35 15 35 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 10 35 10 35 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 28.1092 144.8384 -89.168 166.181 -77.0898 48.9039 -28.1217 -149.0916 90.8337 -167.5688 71.4614 -48.6133 170.6554 53.0422 -68.4929 -53.8659 -171.4792 66.9858 -17.3141 164.1721 -134.4844 47.0019 99.3738 -79.14 163.5018 -21.6178 -86.5636 88.3168 38.7601 -146.3595 -83.9548 89.5914 166.088 -20.3658 41.1496 -145.3042 1.0624 -178.5248 179.7149 0.1277 178.3887 -2.3899 0.0096 179.2309 16.1495 -164.3126 135.0857 -45.3764 -104.3213 75.2166 -0.1239 -179.8425 -179.6163 0.6651 175.3983 -5.2696 0.4368 179.7689 -175.769 3.7058 -0.7704 178.7043 174.21 -6.5614 0.4459 179.6745 -174.2168 6.8021 -0.522 -179.5032 -0.1474 179.5575 -179.3706 0.3344 -0.0143 -179.6113 179.7058 0.1088 0.0854 -180.0074 -179.2479 0.6593 -0.1293 179.6927 -179.3588 0.4632 0.5843 -179.7551 -178.8731 0.7875 0.2836 -179.3943 179.2688 -0.409 0.1512 179.7489 -179.554 0.0436 -0.2819 179.8162 179.8112 -0.0907 -0.123 179.6945 -179.9442 -0.1266 -0.0494 179.8525 -179.7093 0.1926 0.0469 -179.7706 179.7235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 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6.029848 0.000000 4.868349 4.742132 5.383462 6.020112 6.089504 3.448257 5.947068 5.202600 5.795592 7.068589 3.914932 6.063796 2.175677 7.246109 6.811480 7.385651 3.436431 7.402367 1.096266 8.400599 2.179382 8.477308 6.134854 6.988050 5.503113 4.526209 6.176865 5.614920 7.782475 5.011165 5.289015 2.524734 7.490199 7.370485 8.290425 4.346034 7.733992 0.000000 5.403853 4.770186 4.919087 5.304992 5.216545 5.953705 3.452994 5.733515 5.315945 5.858570 6.062321 3.910770 7.245949 2.174717 5.943447 6.190791 7.402226 3.434821 8.399419 1.096209 8.474574 2.178972 6.332824 4.646111 6.577443 6.260998 5.024796 5.510637 6.405052 5.287109 5.006720 7.455719 2.490387 6.547935 6.940560 7.736952 4.345766 9.377471 0.000000 6.211287 5.487992 6.136550 7.453634 7.244515 3.945977 6.297778 6.600673 6.127334 8.215122 3.445008 6.189552 3.445668 7.550937 7.242686 8.206063 2.182675 7.337865 2.183529 8.519575 1.096051 8.433837 7.871250 8.305232 7.219104 5.820289 7.341375 5.503678 9.127126 4.345483 5.409435 4.361343 7.916326 7.535608 9.114963 2.515667 7.532858 2.515510 9.493656 0.000000 6.123826 5.509638 6.266773 6.534168 6.800982 6.310577 3.955539 5.935093 6.804206 7.769414 6.196183 3.444717 7.556017 3.446743 7.772115 8.208672 7.343748 2.184023 8.521057 2.182917 8.434353 1.095857 7.531669 5.943587 6.848492 6.120311 5.063450 6.733581 8.375553 5.419180 4.343506 7.899283 4.343033 8.387950 9.092602 7.543372 2.518531 9.496490 2.515810 9.353830 0.000000 0.3200412 0.3059866 0.2146257 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= 253 253 253 254 254 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 13328 LenP2D= 43355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.75D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.862839776917 -864.986902647092 -0.124062870175 -865.162306533292 -0.175403886200 -865.157183475752 0.005123057540 -865.170837449361 -0.013653973609 -865.171794230239 -0.000956780879 -865.171829201766 -0.000034971527 -865.171838544628 -0.000009342862 -865.171859268852 -0.000020724224 -865.171865360509 -0.000006091657 -865.171864300136 0.000001060373 -865.171865606085 -0.000001305948 -865.171865623026 -0.000000016941 -865.171865623621 -0.000000000596 -865.171865623780 -0.000000000159 -865.171865623815 -0.000000000035 -865.171865623788 0.000000000028 -865.171865624 17 8.614176217433e+02 -5.475886807086e+03 2.016029785384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. -3.80159113e-01 -3.53911033e-01 7.56364910e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019942257 -0.012158858 -0.002049467 0.002837197 0.005823723 0.004435936 -0.000454297 -0.002127142 0.019679589 0.009729101 0.008043956 0.008935047 0.013947189 -0.006509973 0.002611264 -0.002745055 -0.006003903 0.000046952 -0.000103509 0.009308708 -0.002530162 0.011672470 0.010821072 0.004503476 0.001427361 0.001030035 -0.010234619 -0.007337716 0.004185653 -0.000530539 -0.001227924 -0.001167196 -0.004800101 0.006545631 0.000755373 0.002399465 -0.002726608 0.003075629 0.009813051 -0.007665886 0.001097789 0.000536079 0.004057876 -0.000295595 -0.011401566 -0.011573131 0.005282645 0.003105538 0.002828570 -0.000684855 -0.008990809 0.008653194 -0.004064272 0.001021442 0.003436504 0.005351412 0.005222269 -0.008612370 -0.004169348 -0.001850158 0.008813219 0.005406523 -0.002884929 0.000563975 -0.010213886 -0.003457994 -0.005121681 -0.001540310 -0.000146814 0.000182238 -0.004163309 0.000625587 -0.000762424 0.000943422 0.001840250 -0.000415451 -0.001251884 0.001125070 -0.005038985 -0.004537048 -0.002439089 0.002152674 -0.000413356 -0.003357444 -0.004425614 0.001533568 0.004651056 -0.000545183 -0.003503118 -0.002234978 0.001891284 0.001671066 0.000073367 -0.002721378 -0.003271525 -0.000470500 -0.002033694 0.002153933 -0.000448827 -0.001274489 0.001472787 -0.004592359 -0.004062507 0.002466391 -0.001789951 0.002175293 -0.000520569 -0.005134475 0.004383924 -0.002439779 0.000103959 0.002455038 0.003353718 0.003515822 -0.004205041 -0.002521478 -0.001487124 0.005040482 0.003018366 -0.001495250 0.000201983 -0.005238363 -0.001918064 0.019942257 0.005460127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -865.184007767067 -865.184294913658 -0.000287146591 -865.184296154299 -0.000001240640 -865.184356421847 -0.000060267548 -865.184357573491 -0.000001151644 -865.184356924441 0.000000649050 -865.184360577958 -0.000003653518 -865.184360720428 -0.000000142470 -865.184360722823 -0.000000002395 -865.184360722968 -0.000000000145 -865.184360722953 0.000000000015 -865.184360723 11 8.605595867707e+02 -5.442009470441e+03 1.999546290007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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 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 -13.991866 -9.951695 -9.925320 -9.910282 -9.910104 -9.908622 -9.907711 -9.907497 -9.905882 -9.905376 -9.904093 -9.903224 -9.902949 -9.902825 -9.902658 -9.900791 -9.900328 -9.899526 -9.899299 -9.898842 -9.897584 -9.892777 -0.856841 -0.774395 -0.773048 -0.767338 -0.712846 -0.696167 -0.673898 -0.669803 -0.667434 -0.664361 -0.625806 -0.619947 -0.555440 -0.545726 -0.540365 -0.536676 -0.533399 -0.519516 -0.499687 -0.464705 -0.461874 -0.438118 -0.425332 -0.418478 -0.411770 -0.403819 -0.398669 -0.390884 -0.389927 -0.380719 -0.376096 -0.368526 -0.365571 -0.363390 -0.357465 -0.352392 -0.334716 -0.333749 -0.318787 -0.314301 -0.312724 -0.308364 -0.303302 -0.297175 -0.294008 -0.288946 -0.282778 -0.229759 -0.224424 -0.219759 -0.218995 -0.214583 -0.208968 -0.162325 -0.043371 -0.039774 -0.036668 -0.033919 -0.026093 -0.024782 0.077126 0.088209 0.091735 0.095818 0.097043 0.102476 0.104008 0.112628 0.119944 0.130022 0.131190 0.134051 0.137419 0.139919 0.141470 0.145089 0.150450 0.155407 0.159542 0.162951 0.169009 0.179718 0.187668 0.191299 0.193240 0.200741 0.204652 0.218118 0.219512 0.225952 0.227824 0.229485 0.239457 0.247004 0.252893 0.259449 0.262346 0.265150 0.271810 0.278411 0.279696 0.290236 0.292648 0.298526 0.303143 0.312004 0.313552 0.322907 0.324339 0.331348 0.339553 0.352438 0.355581 0.358378 0.359561 0.368084 0.369826 0.373916 0.377605 0.383092 0.390360 0.392369 0.394734 0.399046 0.407327 0.408724 0.415289 0.422745 0.426184 0.430338 0.432878 0.434724 0.442844 0.449510 0.462331 0.471253 0.477032 0.490105 0.491028 0.496532 0.505918 0.518368 0.519871 0.528710 0.532901 0.553936 0.561024 0.568185 0.573650 0.590476 0.595703 0.600081 0.615215 0.625557 0.629533 0.637696 0.644976 0.651534 0.654589 0.663578 0.680215 0.692418 0.699007 0.717573 0.721670 0.728386 0.745480 0.775230 0.785973 0.814841 0.843699 0.861361 0.892265 0.902447 0.910585 0.922693 0.926600 0.932215 0.941200 0.947551 0.958473 0.968689 0.972258 1.002839 1.017253 1.021658 1.025354 1.055597 1.062218 1.074418 1.084839 1.105550 1.119282 1.138544 1.139782 1.150630 1.163396 1.178475 1.201857 1.209779 1.220414 1.245951 1.270509 1.294292 1.325385 1.350909 1.379399 1.407469 1.426713 1.437716 1.497141 1.534809 1.541976 1.662273 22.292288 22.396188 22.405174 22.538680 22.560949 22.564939 22.570343 22.583684 22.589537 22.602548 22.640034 22.669944 22.672261 22.696117 22.701738 22.703625 22.720766 22.780724 22.788131 22.790429 22.816459 31.603471 22.047883 15.957680 15.957150 15.952758 15.954502 15.951642 15.953891 15.957391 15.954826 15.956241 15.955918 15.955436 15.955615 15.954221 15.956006 15.955508 15.956028 15.955793 15.953858 15.954070 15.954042 15.954037 1.623252 1.495755 1.545968 1.490380 1.545683 1.562015 1.603089 1.617004 1.618267 1.643821 1.598378 1.560572 1.433947 1.482858 1.507678 1.472251 1.487256 1.520604 1.353747 0.989139 1.018124 1.194669 1.300657 1.304767 1.239641 1.307714 1.253077 1.348970 1.295358 1.257133 1.319892 1.204282 1.248566 1.231314 1.181498 1.237200 1.409050 1.276012 1.012048 1.106867 1.042090 1.361501 1.392472 1.371192 1.425875 1.399019 1.465487 1.150570 1.127482 1.186863 1.157521 1.228603 1.254994 1.713131 1.372350 1.373193 1.475992 1.400706 1.441377 1.464118 1.330081 1.470638 1.586343 1.205977 1.457768 1.375334 1.297105 1.302310 1.186203 1.383423 1.148596 1.140158 1.156137 1.204319 1.212088 1.156198 1.170192 1.256066 1.307000 1.450621 1.283699 1.320796 1.332138 1.531756 1.271013 1.536719 1.353523 1.503480 1.392992 1.194080 0.989598 1.197534 1.452705 1.233421 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5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|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 1.15934 0.83085 0.81730 0.80487 0.93026 1.18513 0.90253 0.09500 0.37133 0.09951 1.17438 0.81359 0.71960 0.69937 0.89627 0.87863 0.78369 0.01962 -0.00017 -0.06019 1.17437 0.81365 0.74970 0.46503 0.86942 0.80938 0.91303 -0.03685 0.12749 -0.02885 1.17430 0.81413 0.72870 0.68210 0.78970 0.93398 0.92258 0.10772 0.19656 0.17377 1.17437 0.81381 0.75563 0.39969 0.90896 0.80380 0.88304 -0.12356 0.14135 -0.03974 1.17440 0.81379 0.74935 0.45908 0.84806 0.84076 0.89218 -0.03901 0.03100 -0.12526 1.17441 0.81384 0.74890 0.44324 0.90952 0.88522 0.78015 -0.22048 -0.09371 0.17821 1.17425 0.81436 0.73244 0.71232 0.91465 0.89539 0.87973 0.18149 0.18540 0.16532 1.17436 0.81397 0.75142 0.55149 0.91063 0.79887 0.91151 0.10620 0.17349 0.16377 1.17436 0.81406 0.74831 0.56230 0.90745 0.80454 0.90872 0.15379 0.20516 0.14052 1.17437 0.81398 0.74978 0.56162 0.86846 0.85792 0.89386 0.10384 0.18738 0.19240 1.17437 0.81396 0.75148 0.54872 0.92371 0.91642 0.77825 0.21078 0.01470 0.23673 1.17438 0.81398 0.75173 0.56078 0.87096 0.82866 0.91564 0.10562 0.12977 0.24343 1.17438 0.81397 0.75108 0.57450 0.92248 0.91943 0.77500 0.20840 0.03630 0.21014 1.17441 0.81413 0.75352 0.53719 0.88772 0.80183 0.91424 0.01537 0.21342 0.14014 1.17442 0.81416 0.75490 0.53360 0.90827 0.80137 0.89173 0.13362 0.21592 0.00122 1.17441 0.81412 0.75347 0.53612 0.86742 0.83694 0.90255 0.11603 0.10000 0.15091 1.17441 0.81411 0.75277 0.54297 0.91823 0.91573 0.77346 0.09362 0.06621 0.21880 1.17441 0.81412 0.75363 0.53419 0.86651 0.84633 0.89208 0.09225 0.19693 0.06502 1.17441 0.81411 0.75336 0.53989 0.91890 0.91102 0.77590 0.09230 0.03241 0.24221 1.17442 0.81415 0.75458 0.54105 0.87715 0.84120 0.88425 0.17549 0.15529 0.03081 1.17442 0.81415 0.75426 0.54140 0.90044 0.92695 0.77608 -0.01036 0.14663 0.22332 0.51327 0.25561 0.50890 0.28604 0.51289 0.26753 0.51307 0.25180 0.50898 0.26931 0.51546 0.23141 0.51605 0.24335 0.51563 0.22465 0.51619 0.22514 0.51091 0.21530 0.51533 0.22864 0.51589 0.25865 0.51601 0.26044 0.51664 0.25881 0.51665 0.25693 0.51651 0.26111 0.51643 0.25959 0.51618 0.25784 0.51610 0.25616 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.196125 0.075197 0.143631 -0.523538 0.282641 0.355653 0.380693 -0.655352 -0.355702 -0.419220 -0.403611 -0.369123 -0.394942 -0.385655 -0.251985 -0.229218 -0.251986 -0.270307 -0.235478 -0.254496 -0.248397 -0.247288 0.231119 0.205060 0.219577 0.235135 0.221712 0.253126 0.240604 0.259718 0.258663 0.273792 0.256039 0.225460 0.223557 0.224550 0.226420 0.222379 0.223978 0.225980 0.227739 0.00000 -2.10810883e-01 -2.45670009e-01 1.59792554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5358 -0.6244 0.4062 0.9176 -118.1990 -125.6516 -121.4871 -0.5513 -1.6510 0.0461 3.5803 -3.8724 0.2921 -0.5513 -1.6510 0.0461 -12.3940 -31.4155 -1.0201 9.9382 28.2461 -8.2986 -2.7602 18.0662 -14.2686 0.8563 -3261.3997 -3117.4572 -1299.4479 -34.1629 -34.3567 -9.3790 77.7495 4.6450 -40.3856 -980.7470 -747.5197 -775.2835 -18.3221 65.6668 -15.5357 0 -865.1843607 9.817E-9 3.495E-5 2.66183,-2.8790323,0.2172023,-0.4098422,-1.2274728,0.0342395 C01 [X(C21H19N1)] -0.2108109 -0.24567 0.1597926 @ 0.000018161 0.000106085 -0.000021492 -0.000023192 -0.000073765 -0.000140433 -0.000056736 0.000024435 0.000125490 -0.000060646 -0.000054164 0.000013687 0.000091385 0.000001266 -0.000027057 -0.000051821 0.000080526 0.000076328 0.000055327 0.000069560 0.000059840 0.000043624 -0.000059905 0.000042541 -0.000010012 0.000015677 -0.000045647 -0.000026542 0.000015901 -0.000048843 0.000017919 -0.000032746 -0.000014084 0.000017340 -0.000075858 -0.000015885 0.000094527 0.000036814 0.000040991 -0.000001228 -0.000020882 -0.000001295 0.000034271 -0.000004316 -0.000023458 -0.000025645 -0.000000174 0.000025221 0.000003061 0.000004039 0.000003219 0.000004347 0.000041686 0.000017293 -0.000014587 -0.000010979 -0.000032636 0.000012950 -0.000030791 -0.000006057 -0.000002586 -0.000003760 0.000012081 -0.000036089 0.000004527 -0.000009677 0.000012542 0.000009208 -0.000009951 0.000003995 0.000003106 -0.000010920 -0.000008857 -0.000005315 -0.000004850 -0.000025916 -0.000002197 -0.000023823 -0.000017984 -0.000000703 -0.000009025 -0.000015965 0.000015193 0.000011389 -0.000005029 0.000006937 -0.000008247 0.000012284 -0.000008359 0.000006969 -0.000011431 0.000010658 0.000021171 -0.000045294 -0.000024361 -0.000017130 0.000004945 -0.000017817 -0.000000937 0.000007979 -0.000003805 -0.000004375 0.000001428 -0.000002394 0.000006543 0.000000630 0.000004331 0.000000510 -0.000005944 -0.000005639 -0.000000122 0.000005714 -0.000012696 0.000008943 -0.000001067 0.000003432 0.000003278 -0.000001200 -0.000005579 0.000005340 0.000005341 0.000002825 -0.000004891 266.23139999999984 AuxInfo=1/0/N:8,21,22,17,19,18,20,16,15,10,11,13,12,14,9,4,5,6,7,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41NCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s2;s2;s1;s3;s5;s6;s7;s6;s7;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000278186 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C21H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:8,21,22,17,19,18,20,16,15,10,11,13,12,14,9,4,5,6,7,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41NCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s2;s2;s1;s3;s5;s6;s7;s6;s7;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14141.inp" -scrdir="/scratch/" chk=000278186-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 000278186 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000192 0.000060 0.057868 0.018845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361653e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1716.7191949684 258 604 258 76 76 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 41 41 41 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 0 266.23139999999984 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4.300776 4.947593 3.421456 4.569755 1.095125 5.302556 5.319342 5.593033 3.914167 5.963460 2.190625 6.543835 3.450950 6.831846 3.652450 4.490196 3.279894 2.701848 4.026157 4.523760 5.576746 4.326984 4.090019 0.000000 3.507249 2.802662 2.503781 3.260925 2.804034 4.153599 2.180414 4.368582 3.016475 3.508054 4.579115 3.431922 5.336342 1.095161 3.669875 3.880388 5.974134 3.912978 6.573744 2.170331 6.850315 3.438379 4.330854 2.972489 5.178779 4.991052 4.104342 3.499994 4.229836 4.085154 4.343507 5.448428 0.000000 5.723542 4.823401 3.424115 5.402705 3.906805 5.223371 5.459113 7.149694 2.178948 3.448265 5.347688 6.730472 5.914795 5.255406 1.095788 2.178158 6.132661 7.634284 6.638368 6.369636 6.741730 7.484355 6.015123 5.919136 7.767413 7.539122 7.525699 2.516334 4.353819 5.196679 7.177057 6.157822 4.471322 0.000000 5.726117 5.432392 3.908498 4.812554 3.426132 6.264345 6.174902 7.131405 3.448679 2.180756 6.875579 7.587267 6.744109 5.782896 2.178434 1.095957 7.837077 8.483990 7.726280 6.915285 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6.988051 5.503113 4.526210 6.176866 5.614921 7.782476 5.011165 5.289015 2.524734 7.490199 7.370485 8.290425 4.346035 7.733993 0.000000 5.403853 4.770186 4.919087 5.304991 5.216545 5.953705 3.452994 5.733515 5.315946 5.858570 6.062320 3.910769 7.245949 2.174717 5.943447 6.190791 7.402227 3.434821 8.399419 1.096209 8.474575 2.178972 6.332824 4.646111 6.577443 6.260998 5.024795 5.510637 6.405052 5.287110 5.006720 7.455719 2.490387 6.547935 6.940560 7.736953 4.345766 9.377471 0.000000 6.211287 5.487993 6.136550 7.453634 7.244515 3.945977 6.297779 6.600673 6.127334 8.215123 3.445009 6.189552 3.445668 7.550938 7.242686 8.206063 2.182674 7.337866 2.183529 8.519575 1.096051 8.433838 7.871250 8.305233 7.219105 5.820290 7.341375 5.503679 9.127127 4.345483 5.409435 4.361343 7.916326 7.535608 9.114963 2.515667 7.532858 2.515511 9.493656 0.000000 6.123826 5.509638 6.266773 6.534168 6.800981 6.310576 3.955538 5.935092 6.804206 7.769413 6.196182 3.444716 7.556017 3.446743 7.772115 8.208672 7.343748 2.184022 8.521056 2.182917 8.434353 1.095856 7.531668 5.943587 6.848492 6.120311 5.063450 6.733581 8.375552 5.419180 4.343506 7.899283 4.343033 8.387949 9.092601 7.543373 2.518531 9.496490 2.515810 9.353830 0.000000 C21H19N 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 0 266.23139999999984 AuxInfo=1/0/N:8,21,22,17,19,18,20,16,15,10,11,13,12,14,9,4,5,6,7,3,2,1/E:(2,3)(4,5,6,7)(11,12,13,14)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3/rA:41NCC3CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s3s4;s2;s2;s1;s3;s5;s6;s7;s6;s7;s9;s10s15;s11;s12;s13;s14;s17s19;s18s20;s4;s4;s8;s8;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3200412 0.3059866 0.2146257 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= 14535 NPrTT= 74439 LenC2= 13328 LenP2D= 43355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.75D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.895998643051 -865.010403706966 -0.114405063915 -865.172694297027 -0.162290590061 -865.168544468973 0.004149828053 -865.182952262013 -0.014407793040 -865.184203294538 -0.001251032525 -865.184230747955 -0.000027453417 -865.184239885026 -0.000009137071 -865.184251144579 -0.000011259553 -865.184256218457 -0.000005073878 -865.184255112969 0.000001105488 -865.184256456797 -0.000001343828 -865.184256475555 -0.000000018757 -865.184256476529 -0.000000000974 -865.184256476742 -0.000000000213 -865.184256476782 -0.000000000040 -865.184256477 16 8.605601919226e+02 -5.442010373118e+03 1.999546729750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 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= 840000000 NMat= 126 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.38D+02 5.93D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 7.87D+01 1.30D+00. 123 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 3.54D-01 4.12D-02. 123 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 8.00D-05 7.53D-04. 81 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 3.23D-08 1.82D-05. 10 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.91D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 2.68D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 586 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.101 -6.150 225.184 1.295 -8.132 191.714 456.070 -19.827 390.921 8.619 -33.510 389.758 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7538.100S 2018-03-25T18:27:43.000+02:00 -13.99183 -9.95169 -9.92532 -9.91028 -9.91010 -9.90862 -9.90770 -9.90749 -9.90589 -9.90538 -9.90409 -9.90322 -9.90295 -9.90283 -9.90266 -9.90077 -9.90031 -9.89951 -9.89930 -9.89885 -9.89756 -9.89275 -0.85683 -0.77439 -0.77304 -0.76732 -0.71285 -0.69617 -0.67390 -0.66980 -0.66743 -0.66436 -0.62581 -0.61995 -0.55544 -0.54573 -0.54037 -0.53667 -0.53339 -0.51951 -0.49968 -0.46470 -0.46184 -0.43811 -0.42533 -0.41847 -0.41176 -0.40382 -0.39867 -0.39089 -0.38992 -0.38072 -0.37610 -0.36853 -0.36557 -0.36339 -0.35747 -0.35239 -0.33471 -0.33375 -0.31878 -0.31429 -0.31273 -0.30836 -0.30330 -0.29717 -0.29401 -0.28894 -0.28278 -0.22977 -0.22443 -0.21976 -0.21899 -0.21458 -0.20897 -0.16231 -0.04337 -0.03977 -0.03667 -0.03391 -0.02609 -0.02478 0.07714 0.08821 0.09174 0.09584 0.09706 0.10249 0.10403 0.11264 0.11996 0.13002 0.13120 0.13405 0.13743 0.13992 0.14147 0.14509 0.15045 0.15540 0.15955 0.16296 0.16902 0.17974 0.18768 0.19132 0.19324 0.20074 0.20465 0.21813 0.21952 0.22597 0.22783 0.22948 0.23946 0.24700 0.25290 0.25948 0.26237 0.26519 0.27182 0.27841 0.27975 0.29027 0.29270 0.29857 0.30313 0.31204 0.31356 0.32293 0.32435 0.33136 0.33955 0.35244 0.35559 0.35840 0.35956 0.36808 0.36984 0.37394 0.37763 0.38310 0.39038 0.39237 0.39476 0.39908 0.40735 0.40873 0.41532 0.42276 0.42619 0.43039 0.43290 0.43476 0.44286 0.44953 0.46236 0.47127 0.47706 0.49012 0.49103 0.49656 0.50596 0.51843 0.51992 0.52872 0.53290 0.55396 0.56105 0.56819 0.57367 0.59044 0.59570 0.60011 0.61521 0.62556 0.62953 0.63769 0.64499 0.65152 0.65458 0.66357 0.68020 0.69242 0.69899 0.71756 0.72167 0.72841 0.74548 0.77522 0.78599 0.81488 0.84370 0.86141 0.89226 0.90245 0.91058 0.92270 0.92660 0.93220 0.94121 0.94754 0.95848 0.96869 0.97228 1.00284 1.01725 1.02164 1.02536 1.05558 1.06221 1.07441 1.08489 1.10557 1.11930 1.13855 1.13980 1.15064 1.16341 1.17849 1.20187 1.20977 1.22042 1.24594 1.27053 1.29429 1.32540 1.35093 1.37941 1.40751 1.42674 1.43771 1.49716 1.53482 1.54197 1.66227 22.29229 22.39619 22.40518 22.53868 22.56095 22.56495 22.57036 22.58369 22.58954 22.60256 22.64004 22.66995 22.67226 22.69612 22.70175 22.70363 22.72077 22.78073 22.78815 22.79043 22.81646 31.60350 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.196513 0.075945 0.143206 -0.523401 0.282535 0.355555 0.380566 -0.655503 -0.355554 -0.419243 -0.403271 -0.369060 -0.394835 -0.385814 -0.251936 -0.229180 -0.252020 -0.270344 -0.235553 -0.254455 -0.248377 -0.247243 0.231080 0.205056 0.219607 0.235166 0.221703 0.253121 0.240629 0.259659 0.258653 0.273724 0.256071 0.225443 0.223550 0.224559 0.226447 0.222391 0.223962 0.225951 0.227724 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 N C C C C C C C C C C C C C C C C C C C C C -0.196513 0.075945 0.143206 -0.087265 0.282535 0.355555 0.380566 0.020972 -0.102433 -0.178614 -0.143612 -0.110407 -0.121111 -0.129744 -0.026494 -0.005629 -0.027462 -0.043896 -0.013162 -0.030494 -0.022426 -0.019519 0.00000 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