Gaussian 09 GINC-KIMIK2068 CBGUSER 000189916 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 319.1999095999998 0 1 AuxInfo=1/0/N:24,21,22,19,20,16,17,9,14,18,12,11,13,10,15,23,1,2,3,6,8,7,5,4/E:(2,3)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2/rA:40FFFNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4s7;s6s10;s9;s5s8s11;s4s6;s7s8;s12;s12;;s16s18;s17s18;s5;s5;s1s2s3s15;s18;s9;s9;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27220.inp" -scrdir="/scratch/" chk=000189916.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 000189916 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 19 19 19 14 14 14 14 14 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 18.9984033 18.9984033 18.9984033 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 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 1 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 14 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 24 24 24 23 23 23 9 10 14 13 21 22 11 14 10 15 13 15 12 25 26 11 13 16 17 27 23 19 28 20 29 19 20 24 30 31 32 33 34 35 36 37 38 39 40 1.3402 1.3413 1.3411 1.4767 1.3948 1.4275 1.3627 1.479 1.4793 1.4025 1.3414 1.3783 1.3549 1.3928 1.3645 1.5082 1.1141 1.122 1.4415 1.4375 1.4039 1.4003 1.0808 1.5316 1.3937 1.0939 1.397 1.0885 1.4062 1.4033 1.4935 1.0889 1.0881 1.1082 1.0999 1.1083 1.1108 1.1032 1.1031 1.1001 1.0999 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 13 13 21 11 10 13 4 4 4 12 12 25 4 4 7 6 6 10 9 9 16 5 5 8 4 4 6 7 7 8 12 12 19 12 12 20 19 19 20 16 16 18 17 17 18 5 5 5 32 32 33 5 5 5 35 35 36 1 1 1 2 2 3 18 18 18 38 38 39 4 4 4 5 5 5 6 7 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 14 14 21 22 22 14 15 15 12 25 26 25 26 26 7 11 11 10 13 13 16 17 17 8 11 11 6 27 27 8 23 23 19 28 28 20 29 29 20 24 24 18 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 3 15 3 15 15 38 39 40 39 40 40 126.1068 127.4518 106.2241 120.9551 122.2538 116.7895 106.1376 112.3835 119.0441 110.9629 108.8633 108.4187 111.7693 110.1434 106.5288 128.9035 106.0932 124.9971 109.491 133.2814 117.2275 119.6416 120.5684 119.7898 118.0968 124.3242 117.5789 112.026 121.9649 126.0072 128.7687 116.9207 114.3106 120.0824 119.8191 120.0981 120.121 120.3828 119.496 119.4028 119.8198 120.7773 120.3223 119.751 119.9266 120.2809 119.6606 120.0584 110.831 111.1626 110.8766 108.5417 106.7606 108.5227 111.6725 110.4435 110.3961 107.3914 107.4106 109.421 103.8532 103.972 115.7728 104.6892 113.7484 113.5574 111.1996 111.2803 112.9412 107.082 107.0127 107.0124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 14 14 14 9 9 14 14 9 9 10 10 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 14 14 11 11 15 15 10 10 15 15 13 13 4 4 25 25 26 26 4 4 7 7 6 6 10 10 9 9 17 17 9 9 16 16 7 7 7 8 8 8 12 12 28 28 12 12 29 29 20 20 24 24 19 19 24 24 19 19 19 20 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 11 11 14 14 10 10 15 15 13 13 15 15 12 12 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 23 23 23 23 23 23 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 24 24 12 25 26 12 25 26 7 11 7 11 6 27 6 27 8 11 8 11 32 33 34 32 33 34 35 36 37 35 36 37 10 13 4 27 4 11 8 23 5 11 7 23 16 17 16 17 16 17 6 13 6 13 5 8 5 8 19 28 19 28 20 29 20 29 1 2 3 1 2 3 18 30 18 30 18 31 18 31 16 30 16 30 17 31 17 31 38 39 40 38 39 40 -91.4784 145.1137 29.6045 82.4133 -40.9945 -156.5038 -4.3506 176.5332 -179.3034 1.5804 -176.5675 3.9074 -1.7043 178.7706 179.6135 -0.4964 0.103 179.9931 59.6228 -179.5711 -58.7583 -120.8409 -0.0348 120.778 -1.1381 118.2936 -120.5623 179.3322 -61.2362 59.9079 -0.0019 179.9609 1.0448 -179.4533 -178.8131 0.1503 -0.0673 179.9492 179.9015 0.0039 -0.0062 179.9776 75.8066 -104.3506 -162.4704 17.3725 -44.255 135.5879 -1.0286 179.0019 179.811 -0.1585 0.2192 -179.8902 -179.8202 0.0703 179.6357 -0.6165 -0.2084 179.5394 -179.4973 0.3573 0.3453 -179.8001 2.2145 122.4077 -117.985 -177.7714 -57.5782 62.0291 -0.0146 179.9481 -179.7617 0.201 -0.2598 179.8179 179.8843 -0.038 0.1008 -179.8619 -179.94 0.0973 0.0364 179.9584 -179.9224 -0.0005 -60.4511 58.836 179.2212 119.5075 -121.2054 -0.8201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12994 LenP2D= 40540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.42D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00343 0.00516 0.00645 0.00648 0.00674 0.00852 0.01041 0.01073 0.01298 0.01469 0.01575 0.01626 0.01640 0.01711 0.01789 0.01917 0.02007 0.02039 0.02074 0.02080 0.02096 0.02099 0.02111 0.02123 0.02184 0.02184 0.04737 0.04916 0.06372 0.07175 0.07185 0.07258 0.07323 0.07428 0.07483 0.10185 0.10227 0.10446 0.13256 0.14842 0.15612 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16086 0.16194 0.21351 0.22001 0.22287 0.22971 0.23363 0.23858 0.24349 0.24985 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25002 0.25039 0.26029 0.26592 0.31394 0.31895 0.32183 0.32542 0.32739 0.32790 0.33282 0.33338 0.33401 0.33648 0.33686 0.33714 0.33826 0.33994 0.34362 0.34439 0.34680 0.34809 0.34948 0.35005 0.35071 0.35900 0.36319 0.37281 0.38586 0.41008 0.41496 0.41635 0.43222 0.44638 0.45049 0.45218 0.45671 0.46153 0.47574 0.48479 0.50330 0.51186 0.52278 0.53023 0.54182 0.56565 0.57105 RFO step: Lambda=-3.89540944D-07. 1 2 3 0.00207158 0.00000172 0.00000000 0.00000106 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.65476 2.67872 2.67992 2.80538 2.63492 2.64242 2.58754 2.79288 2.78779 2.66626 2.54488 2.57841 2.56879 2.61003 2.56229 2.87966 2.08675 2.08653 2.69908 2.72368 2.68171 2.67229 2.05546 2.87617 2.66245 2.07272 2.67213 2.07428 2.68625 2.67755 2.87027 2.07288 2.07219 2.08487 2.08129 2.08499 2.07647 2.09054 2.09035 2.09031 2.09020 2.08493 2.18517 2.24216 1.85526 2.11615 2.11282 2.05421 1.82209 1.93059 2.08898 1.97827 1.87743 1.84677 1.93454 1.93157 1.89102 2.21159 1.84899 2.22259 1.91992 2.33572 2.02755 2.09862 2.11063 2.07393 2.06469 2.17349 2.04501 1.97846 2.13094 2.17378 2.25163 2.03910 1.99245 2.10057 2.08249 2.10012 2.10487 2.09170 2.08660 2.06043 2.10585 2.11690 2.11552 2.08513 2.08252 2.11103 2.08832 2.08383 1.94324 1.88985 1.94309 1.90838 1.87105 1.90794 1.89866 1.92401 1.92275 1.90924 1.91053 1.89859 1.86076 1.86184 1.97713 1.85406 1.95197 1.95043 1.94131 1.94165 1.94727 1.86756 1.88126 1.88134 -1.63032 2.50792 0.48948 1.46907 -0.67588 -2.69431 -0.02767 3.11727 -3.13484 0.01010 -3.11536 0.02549 -0.00969 3.13116 3.13675 -0.00514 -0.00254 3.13876 1.04462 -3.14007 -1.04221 -2.09920 -0.00070 2.09715 -0.00938 2.08406 -2.10365 3.13443 -1.05531 1.04017 0.00198 -3.13714 0.00474 -3.13609 -3.13160 0.00594 -0.00229 3.13862 -3.14136 0.00050 -0.00071 3.14155 1.29603 -1.85016 -2.87407 0.26293 -0.77548 2.36151 -0.00774 3.13187 3.13724 -0.00635 0.00025 3.14156 -3.13875 0.00256 -3.13799 0.00667 0.00811 -3.13042 3.14019 -0.00760 -0.00594 3.12945 0.04338 2.14677 -2.06029 -3.09880 -0.99540 1.08072 -0.00440 -3.13900 3.13409 -0.00051 -0.00001 3.13809 -3.13542 0.00268 -0.00158 3.13303 -3.13888 -0.00427 0.00377 -3.13434 3.14104 0.00293 -1.05613 1.02406 3.12572 2.08989 -2.11310 -0.01144 -0.00019 0.00000 0.00006 -0.00002 -0.00004 0.00001 0.00004 -0.00001 0.00004 -0.00006 -0.00001 -0.00012 -0.00009 0.00000 -0.00011 -0.00006 -0.00001 -0.00001 -0.00001 -0.00009 0.00003 0.00002 0.00001 0.00006 0.00000 0.00001 0.00000 0.00003 0.00004 0.00002 -0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00004 0.00003 -0.00001 -0.00001 -0.00012 0.00010 0.00002 -0.00001 -0.00005 -0.00006 0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00016 -0.00014 -0.00002 0.00001 -0.00003 0.00002 0.00011 -0.00006 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00133 -0.00123 -0.00126 0.00049 -0.00049 0.00017 -0.00082 -0.00053 0.00011 -0.00019 0.00045 0.00040 -0.00003 0.00023 -0.00020 -0.00073 -0.00071 -0.00067 -0.00057 -0.00054 -0.00051 0.00079 0.00078 0.00086 0.00063 0.00062 0.00070 -0.00161 -0.00064 0.00111 0.00046 -0.00120 -0.00001 0.00041 -0.00073 -0.00020 0.00021 -0.00053 0.00058 -0.00164 -0.00185 -0.00156 -0.00176 -0.00176 -0.00197 0.00153 0.00075 0.00054 -0.00024 -0.00046 -0.00089 0.00056 0.00013 -0.00020 0.00009 0.00000 0.00030 0.00026 0.00019 0.00006 -0.00001 0.00096 0.00103 0.00097 -0.00001 0.00006 0.00000 0.00000 0.00008 -0.00030 -0.00022 -0.00011 -0.00007 -0.00004 0.00000 -0.00005 -0.00013 0.00003 -0.00004 0.00010 0.00006 0.00002 -0.00002 -0.00009 -0.00005 -0.00009 -0.00001 0.00004 0.00000 2.65409 2.67861 2.67992 2.80538 2.63489 2.64238 2.58757 2.79287 2.78779 2.66607 2.54492 2.57814 2.56873 2.60995 2.56208 2.87952 2.08671 2.08651 2.69908 2.72358 2.68176 2.67234 2.05549 2.87656 2.66248 2.07275 2.67218 2.07434 2.68633 2.67760 2.87020 2.07293 2.07224 2.08486 2.08131 2.08499 2.07650 2.09052 2.09036 2.09040 2.09028 2.08503 2.18520 2.24217 1.85523 2.11603 2.11298 2.05418 1.82214 1.93042 2.08883 1.97839 1.87755 1.84682 1.93434 1.93154 1.89098 2.21155 1.84902 2.22262 1.91990 2.33569 2.02759 2.09859 2.11059 2.07399 2.06488 2.17332 2.04499 1.97843 2.13092 2.17384 2.25191 2.03889 1.99239 2.10053 2.08260 2.10006 2.10483 2.09173 2.08660 2.06045 2.10579 2.11694 2.11552 2.08509 2.08255 2.11103 2.08830 2.08386 1.94330 1.88981 1.94317 1.90839 1.87093 1.90795 1.89874 1.92400 1.92285 1.90920 1.91038 1.89860 1.86090 1.86197 1.97705 1.85414 1.95190 1.95026 1.94138 1.94167 1.94724 1.86755 1.88124 1.88131 -1.63204 2.50629 0.48783 1.46775 -0.67711 -2.69557 -0.02718 3.11678 -3.13467 0.00928 -3.11589 0.02560 -0.00988 3.13161 3.13715 -0.00517 -0.00231 3.13856 1.04390 -3.14077 -1.04289 -2.09976 -0.00125 2.09664 -0.00859 2.08484 -2.10278 3.13506 -1.05469 1.04087 0.00037 -3.13778 0.00586 -3.13563 -3.13280 0.00594 -0.00187 3.13790 -3.14156 0.00071 -0.00124 -3.14105 1.29439 -1.85201 -2.87562 0.26116 -0.77724 2.35954 -0.00620 3.13262 3.13777 -0.00659 -0.00020 3.14067 -3.13819 0.00269 -3.13819 0.00677 0.00810 -3.13012 3.14045 -0.00741 -0.00588 3.12944 0.04433 2.14781 -2.05932 -3.09881 -0.99534 1.08072 -0.00440 -3.13892 3.13379 -0.00073 -0.00012 3.13803 -3.13546 0.00268 -0.00162 3.13291 -3.13884 -0.00431 0.00387 -3.13428 3.14106 0.00291 -1.05622 1.02401 3.12563 2.08988 -2.11307 -0.01145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000189 0.000033 0.008058 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.100381e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 12 14 15 16 16 17 17 18 18 18 19 20 21 21 21 22 22 22 24 24 24 23 23 23 9 10 14 13 21 22 11 14 10 15 13 15 12 25 26 11 13 16 17 27 23 19 28 20 29 19 20 24 30 31 32 33 34 35 36 37 38 39 40 1.4048 1.4175 1.4182 1.4845 1.3943 1.3983 1.3693 1.4779 1.4752 1.4109 1.3467 1.3644 1.3593 1.3812 1.3559 1.5238 1.1043 1.1041 1.4283 1.4413 1.4191 1.4141 1.0877 1.522 1.4089 1.0968 1.414 1.0977 1.4215 1.4169 1.5189 1.0969 1.0966 1.1033 1.1014 1.1033 1.0988 1.1063 1.1062 1.1061 1.1061 1.1033 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 13 13 21 11 10 13 4 4 4 12 12 25 4 4 7 6 6 10 9 9 16 5 5 8 4 4 6 7 7 8 12 12 19 12 12 20 19 19 20 16 16 18 17 17 18 5 5 5 32 32 33 5 5 5 35 35 36 1 1 1 2 2 3 18 18 18 38 38 39 4 4 4 5 5 5 6 7 8 9 9 9 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 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 14 14 21 22 22 14 15 15 12 25 26 25 26 26 7 11 11 10 13 13 16 17 17 8 11 11 6 27 27 8 23 23 19 28 28 20 29 29 20 24 24 18 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 3 15 3 15 15 38 39 40 39 40 40 125.2012 128.4662 106.2986 121.2465 121.0556 117.6978 104.3978 110.6144 119.6899 113.3463 107.569 105.8123 110.841 110.6709 108.3477 126.715 105.9394 127.3453 110.0031 133.8267 116.1701 120.242 120.93 118.8274 118.2981 124.5317 117.1703 113.3577 122.0939 124.5485 129.0091 116.8321 114.1589 120.3537 119.318 120.328 120.6 119.8457 119.5533 118.0539 120.6561 121.2896 121.2101 119.4693 119.3194 120.9532 119.6519 119.3946 111.3393 108.2803 111.3308 109.3424 107.2032 109.317 108.785 110.2376 110.1654 109.3915 109.4655 108.7812 106.6139 106.6756 113.281 106.2298 111.8399 111.7515 111.2291 111.2481 111.5706 107.0036 107.7885 107.7928 -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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 14 14 14 9 9 14 14 9 9 10 10 21 21 22 22 13 13 13 22 22 22 13 13 13 21 21 21 14 14 11 11 15 15 10 10 15 15 13 13 4 4 25 25 26 26 4 4 7 7 6 6 10 10 9 9 17 17 9 9 16 16 7 7 7 8 8 8 12 12 28 28 12 12 29 29 20 20 24 24 19 19 24 24 19 19 19 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 21 21 21 21 21 21 22 22 22 22 22 22 11 11 14 14 10 10 15 15 13 13 15 15 12 12 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 23 23 23 23 23 23 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 24 24 24 24 24 12 25 26 12 25 26 7 11 7 11 6 27 6 27 8 11 8 11 32 33 34 32 33 34 35 36 37 35 36 37 10 13 4 27 4 11 8 23 5 11 7 23 16 17 16 17 16 17 6 13 6 13 5 8 5 8 19 28 19 28 20 29 20 29 1 2 3 1 2 3 18 30 18 30 18 31 18 31 16 30 16 30 17 31 17 31 38 39 40 38 39 -93.4103 143.6931 28.0452 84.1717 -38.7249 -154.3728 -1.5855 178.6065 -179.6132 0.5788 -178.497 1.4607 -0.5553 179.4023 179.7224 -0.2943 -0.1457 179.8376 59.8525 -179.9127 -59.7145 -120.275 -0.0402 120.158 -0.5376 119.4079 -120.53 179.5897 -60.4648 59.5973 0.1135 -179.7446 0.2718 -179.6846 -179.4274 0.3404 -0.1311 179.8298 -179.9866 0.0288 -0.0405 -180.0023 74.2571 -106.0064 -164.6718 15.0647 -44.4318 135.3047 -0.4432 179.4428 179.7504 -0.3636 0.0145 179.998 -179.837 0.1465 -179.7935 0.3824 0.4645 -179.3596 179.9195 -0.4357 -0.3403 179.3045 2.4853 123.0011 -118.0461 -177.548 -57.0322 61.9206 -0.2522 -179.8514 179.5701 -0.0291 -0.0004 179.7996 -179.6462 0.1537 -0.0903 179.5095 -179.8444 -0.2446 0.2161 -179.5844 179.9686 0.1681 -60.512 58.6742 179.0904 119.7419 -121.0718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 319.1999095999998 AuxInfo=1/0/N:24,21,22,19,20,16,17,9,14,18,12,11,13,10,15,23,1,2,3,6,8,7,5,4/E:(2,3)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2/rA:40FFFNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4s7;s6s10;s9;s5s8s11;s4s6;s7s8;s12;s12;;s16s18;s17s18;s5;s5;s1s2s3s15;s18;s9;s9;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.110900 0.000000 2.112477 2.123614 0.000000 5.141696 5.829032 5.787537 0.000000 5.980107 5.069158 5.107024 4.743006 0.000000 6.303262 6.301426 6.297191 2.296334 3.169108 0.000000 2.728176 3.430246 3.398864 2.502005 4.253866 3.646725 0.000000 3.628203 2.890004 2.921861 4.116297 2.363178 3.788465 2.452112 0.000000 5.343489 6.434614 6.399309 1.476693 6.175394 3.719011 3.134113 5.253125 0.000000 4.103471 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0.73546 0.70722 0.96789 0.75727 0.96349 0.19056 0.08204 0.23138 1.17424 0.81439 0.73207 0.71441 0.79657 0.96925 0.92362 0.10898 0.23765 0.18408 1.17465 0.81376 0.82457 0.25785 0.73409 0.91763 0.71900 0.07463 0.11691 0.06617 1.17416 0.81430 0.72442 0.72408 0.90743 0.93400 0.90950 0.19676 0.24275 0.19143 0.50900 0.26220 0.50007 0.23943 0.51423 0.21610 0.51334 0.21266 0.52065 0.24789 0.51879 0.24019 0.52016 0.24154 0.50682 0.23566 0.51282 0.26125 0.50672 0.23503 0.49877 0.20345 0.51171 0.25534 0.51177 0.25574 0.50994 0.25588 0.51002 0.25602 0.51381 0.26030 -2.7608 5.5959 -0.9804 6.3164 -118.7630 -143.5737 -132.6372 13.3881 -6.0122 4.4489 12.8950 -11.9157 -0.9793 13.3881 -6.0122 4.4489 -4.9913 4.5317 -7.0421 -20.7891 70.0661 -61.9085 -4.5225 -0.1060 -12.3920 -32.5508 -7740.4230 -2994.6155 -1009.5111 145.7826 -15.3751 60.3360 86.7062 -63.4764 71.8387 -1797.8795 -1499.8757 -646.8929 29.8838 -73.9482 17.1428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1999095999998 AuxInfo=1/0/N:24,21,22,19,20,16,17,9,14,18,12,11,13,10,15,23,1,2,3,6,8,7,5,4/E:(2,3)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2/rA:40FFFNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4s7;s6s10;s9;s5s8s11;s4s6;s7s8;s12;s12;;s16s18;s17s18;s5;s5;s1s2s3s15;s18;s9;s9;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263114 0.000000 2.264530 2.268084 0.000000 5.060581 5.813760 5.771181 0.000000 5.997390 5.022182 5.071181 4.741304 0.000000 6.281041 6.295705 6.292227 2.293912 3.196425 0.000000 2.692493 3.468765 3.433703 2.465889 4.265928 3.648376 0.000000 3.648865 2.876181 2.916216 4.078716 2.361269 3.787359 2.450840 0.000000 5.203725 6.408402 6.355574 1.484545 6.173599 3.729309 3.068297 5.201237 0.000000 4.053873 4.533881 4.507857 1.394337 3.730336 2.325814 1.364437 2.702457 2.556267 0.000000 4.999800 4.916042 4.917498 2.253446 2.487911 1.410923 2.503213 2.408952 3.697390 1.428293 0.000000 5.643326 6.728910 7.130817 2.513757 6.912439 4.510161 3.805158 5.918453 1.523849 3.436569 4.516924 0.000000 4.809536 4.180799 4.210917 3.595346 1.369266 2.623831 2.899196 1.381171 4.956651 2.435824 1.441309 5.720726 0.000000 6.249515 6.681482 6.656633 1.398309 4.435118 1.346694 3.564585 4.509664 2.596482 2.234680 2.179269 3.405329 3.608887 0.000000 2.445455 2.435379 2.434623 3.588371 3.602960 4.094369 1.359347 1.355905 4.400055 2.239540 2.712921 5.084735 2.366700 4.417637 0.000000 4.961781 5.933890 6.695246 3.231924 6.957311 5.093232 3.623524 5.680162 2.552305 3.650135 4.781672 1.419100 5.732920 4.251974 4.747628 0.000000 7.046906 8.086822 8.534150 3.507267 7.905499 5.203083 5.173810 7.174776 2.556764 4.633942 5.523879 1.414117 6.817921 3.994329 6.437453 2.439016 0.000000 7.294990 8.096657 9.103628 5.156190 8.853486 6.704768 6.038526 7.901493 4.386476 5.849571 6.748303 2.862640 7.778422 5.767880 7.105508 2.466021 2.463344 0.000000 5.929249 6.723750 7.785093 4.515437 7.964751 6.165274 4.893051 6.763417 3.848883 4.932527 5.933472 2.453485 6.820181 5.357388 5.887402 1.408908 2.813035 1.421501 0.000000 7.758321 8.682611 9.414226 4.722158 8.808788 6.262309 6.132655 8.061883 3.857688 5.703137 6.550884 2.456619 7.757997 5.162184 7.320403 2.818301 1.414031 1.416896 2.433669 0.000000 7.288706 6.435079 6.478383 5.037466 1.477927 2.970579 5.239793 3.733150 6.521776 4.375256 2.953910 7.243642 2.481654 4.317271 4.848063 7.491936 8.027665 9.143563 8.450390 8.933446 0.000000 6.291650 4.910964 4.983020 6.057726 1.475234 4.667091 5.130177 2.785460 7.433605 4.903708 3.833382 8.144661 2.476955 5.879689 4.140583 8.028346 9.211907 9.977117 8.987648 10.061867 2.527334 0.000000 1.404838 1.417520 1.418151 4.907182 4.773333 5.615935 2.456024 2.417474 5.443949 3.650846 4.233281 6.008579 3.713716 5.875748 1.522003 5.431063 7.410292 7.787908 6.449144 8.186275 6.144648 4.929206 0.000000 8.432471 9.102070 10.315515 6.632397 10.061054 8.041618 7.397863 9.140795 5.905319 7.261545 8.093470 4.381500 9.046858 7.171756 8.374825 3.856131 3.860820 1.518882 2.555276 2.559305 10.332112 11.123866 8.957007 0.000000 6.135908 7.413747 7.162708 2.100699 6.768579 4.047671 3.996623 6.015201 1.104260 3.348519 4.300001 2.176890 5.637398 2.780690 5.297671 3.454417 2.665937 4.892620 4.620338 4.071869 6.948367 8.090863 6.372926 6.387372 0.000000 4.418659 5.915374 5.669959 2.077572 6.351000 4.333702 2.675309 5.020140 1.104146 2.644620 3.982189 2.174657 5.046860 3.387470 4.018208 2.769413 3.360394 4.885032 4.131566 4.552992 6.906901 7.483644 4.837883 6.376110 1.790569 0.000000 7.214269 7.735511 7.707680 2.180493 5.352998 2.158258 4.558409 5.593405 2.909787 3.272867 3.236530 3.557873 4.644089 1.087704 5.486266 4.630712 3.757018 5.754652 5.608817 4.920455 5.015125 6.820486 6.923710 7.117484 2.738747 3.863340 0.000000 3.881003 4.888202 5.664145 3.184758 6.435100 5.011764 2.812262 4.884945 2.747381 3.188612 4.404402 2.177435 5.155693 4.367080 3.843627 1.096838 3.431913 3.458732 2.179154 3.915118 7.161969 7.383316 4.381946 4.733481 3.795935 2.620287 4.969172 0.000000 7.728202 8.815872 9.059062 3.677776 8.162465 5.218313 5.681260 7.627556 2.766525 4.976545 5.754796 2.179351 7.137095 3.921118 6.965766 3.437057 1.097663 3.451612 3.910642 2.176113 8.137830 9.538228 8.034199 4.734252 2.426860 3.658900 3.424465 4.342640 0.000000 5.804534 6.445818 7.747073 5.272307 8.249830 6.822651 5.202475 6.909197 4.721190 5.448603 6.425819 3.443301 7.125575 6.159833 6.019789 2.169989 3.909921 2.179674 1.096920 3.429382 8.854399 9.134145 6.371599 2.755439 5.580997 4.852894 6.519541 2.502407 5.007527 0.000000 8.849224 9.763824 10.485220 5.583359 9.656866 6.975679 7.169886 9.056598 4.731739 6.653563 7.416010 3.445649 8.666562 5.852282 8.363766 3.914822 2.176265 2.176054 3.430299 1.096555 9.660327 10.948413 9.268148 2.765266 4.756410 5.482210 5.435904 5.011623 2.497933 4.339528 0.000000 7.510293 6.952436 6.692728 4.799662 2.141997 2.679515 5.304416 4.110176 6.261597 4.319382 2.940925 7.148440 2.815038 3.961328 5.086278 7.588714 7.880931 9.270070 8.642049 8.905121 1.103268 3.270366 6.447921 10.538497 6.531070 6.662401 4.561967 7.315016 7.854787 9.157267 9.593310 0.000000 8.097761 7.035219 7.089720 6.138446 2.102005 4.050956 6.223304 4.462535 7.622705 5.439449 4.029843 8.326739 3.366303 5.395761 5.689898 8.533925 9.093851 10.143000 9.449463 9.962514 1.101371 2.522567 6.870124 11.282847 8.041920 7.992538 6.041862 8.181602 9.200539 9.805249 10.669792 1.798648 0.000000 7.492981 6.659494 6.989615 4.807644 2.141937 2.685669 5.302581 4.106944 6.261455 4.321066 2.942702 6.790823 2.814045 3.968783 5.083002 7.032686 7.453412 8.460172 7.870242 8.253122 1.103328 3.269598 6.443503 9.577085 6.702735 6.786554 4.568964 6.825058 7.585492 8.290104 8.926797 1.776111 1.798415 0.000000 5.454115 3.959918 4.034881 6.067308 2.104215 5.064893 4.708798 2.258163 7.333598 4.779314 3.980188 8.030114 2.538929 6.141666 3.536748 7.779924 9.203071 9.847184 8.746748 10.035920 3.442019 1.098823 4.058266 10.989285 8.074832 7.236599 7.158696 7.017796 9.613134 8.805888 10.984973 4.103337 3.595759 4.105987 0.000000 6.949162 5.335605 5.778932 6.683806 2.128193 5.185762 5.834877 3.537625 8.067372 5.576938 4.469926 8.622729 3.197576 6.426977 4.859460 8.423425 9.627246 10.205302 9.251842 10.362457 2.815480 1.106266 5.596893 11.248640 8.762530 8.196409 7.321029 7.821025 9.999056 9.332565 11.219999 3.770187 2.551066 3.316528 1.799566 0.000000 6.980210 5.713159 5.423800 6.683089 2.127212 5.183141 5.845636 3.550470 8.073723 5.582073 4.472481 8.916890 3.203155 6.424510 4.873075 8.906108 9.971164 10.900522 9.931964 10.900498 2.807981 1.106168 5.613982 12.093745 8.635610 8.100353 7.317746 8.265840 10.211651 10.127957 11.768273 3.312807 2.538367 3.761513 1.800309 1.798720 0.000000 8.552424 8.948755 10.356943 6.901729 9.863667 8.074321 7.539957 9.042297 6.386686 7.394837 8.095318 4.890197 8.938909 7.356626 8.384264 4.215443 4.505528 2.178824 2.882540 3.289147 10.125625 10.856913 8.962006 1.106142 6.966534 6.886524 7.367698 4.978819 5.406409 2.824122 3.531036 10.437251 11.016079 9.320682 10.742055 10.877196 11.865195 0.000000 8.449557 9.239253 10.465499 7.230458 10.704637 8.804971 7.743633 9.578644 6.386790 7.783848 8.730284 4.889901 9.626948 7.921584 8.705675 4.205979 4.510995 2.179020 2.870687 3.296903 11.091153 11.706055 9.118383 1.106086 6.901130 6.694008 7.933366 4.962868 5.412678 2.799750 3.542354 11.308940 12.052329 10.391213 11.478889 11.858765 12.687458 1.778355 0.000000 9.397504 10.105287 11.244154 7.166810 10.739289 8.510604 8.202517 9.964267 6.399667 7.941342 8.721431 4.899793 9.762568 7.574641 9.235854 4.646178 4.078235 2.180929 3.475037 2.666831 10.887583 11.869623 9.904033 1.103295 6.720684 6.967417 7.364873 5.614093 4.757114 3.826504 2.410630 11.035161 11.837204 10.087802 11.805225 11.990463 12.812835 1.785073 1.785076 0.000000 0.3214023 0.1375815 0.1103051 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= 258 258 258 258 258 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12916 LenP2D= 40285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.98D-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= 256 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1190.80175126083 -1190.85353166152 -0.051780400691 -1191.08730922645 -0.233777564930 -1191.08282009700 0.004489129445 -1191.14065412986 -0.057834032852 -1191.14530473597 -0.004650606117 -1191.14626274777 -0.000958011793 -1191.14633294365 -0.000070195880 -1191.14634162662 -0.000008682973 -1191.14638317039 -0.000041543768 -1191.14638725261 -0.000004082221 -1191.14638503780 0.000002214806 -1191.14638785567 -0.000002817863 -1191.14638791788 -0.000000062219 -1191.14638791961 -0.000000001725 -1191.14638791978 -0.000000000168 -1191.14638791983 -0.000000000055 -1191.14638792 17 1.186431174071e+03 -6.868717056322e+03 2.450859411402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 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. -1.08618110e+00 2.20157855e+00 -3.85708977e-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 9 9 9 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.057190238 -0.026263741 0.030480899 0.011201409 -0.012713477 -0.071476649 0.061589640 0.006224020 0.039912517 0.007375099 0.009928982 -0.002210278 0.009701889 0.003757837 -0.005723515 -0.001444864 0.009294246 -0.002055860 -0.010808364 0.006558289 0.004105206 -0.004424804 0.002260127 0.001810907 0.002203814 -0.005857757 0.013209232 0.014734587 -0.003689232 -0.004166413 -0.010043879 -0.005710049 0.005631159 0.002282527 0.001714345 0.008636176 0.000485253 -0.012488256 0.002256777 0.006617220 -0.023394897 0.003555038 0.001893828 0.008150099 -0.002892839 0.008209452 -0.006735556 0.000212982 -0.000114991 0.004293182 0.003899054 -0.005612498 0.000241268 -0.003602222 0.001474745 -0.002703335 -0.002272283 -0.003653010 0.002599083 -0.001309263 -0.007511926 0.003831688 0.003037207 0.001219010 -0.010531615 0.001617415 -0.014820728 0.035942537 0.000355729 -0.008711144 -0.002959456 -0.008559927 0.002667777 -0.001661442 -0.005709519 0.001467690 0.009363213 -0.006528675 -0.002806445 0.003367894 0.000901145 0.001691658 -0.000845181 0.001381728 -0.000007357 0.004333163 0.004394676 -0.000149760 -0.004008543 -0.003154715 -0.004866524 0.002370956 -0.001344589 -0.000027012 -0.001114968 -0.002640912 0.003105749 -0.004323637 -0.000696351 0.002272623 -0.000358206 0.001846807 -0.006298040 0.007113917 0.001642155 -0.000115279 0.002678244 -0.001640733 0.000668552 0.003112269 0.000157118 0.001392277 -0.000909239 -0.004069119 -0.001278610 -0.004237788 -0.000175359 -0.002369325 0.003371015 0.001185293 0.071476649 0.013058859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1191.16774400555 -1191.16777730572 -0.000033300172 -1191.16777672875 0.000000576970 -1191.16777759571 -0.000000866953 -1191.16777761364 -0.000000017934 -1191.16777762924 -0.000000015598 -1191.16777762999 -0.000000000749 -1191.16777763010 -0.000000000110 -1191.16777763006 0.000000000033 -1191.16777763 9 1.185722026725e+03 -6.840346039006e+03 2.437147144412e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.291753 -24.287715 -24.287532 -14.077835 -14.051818 -14.019481 -14.013694 -14.010413 -10.141042 -10.004619 -9.994463 -9.986575 -9.977897 -9.961897 -9.952607 -9.933414 -9.929453 -9.924375 -9.923863 -9.916068 -9.911465 -9.909693 -9.908997 -9.897809 -1.175445 -1.099345 -1.094879 -0.969010 -0.924632 -0.890715 -0.842469 -0.817084 -0.786764 -0.735599 -0.723601 -0.681286 -0.676723 -0.673105 -0.654967 -0.651638 -0.613851 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0.335424 0.338003 0.345637 0.348297 0.353472 0.357188 0.368278 0.376769 0.382206 0.385370 0.392219 0.399523 0.406362 0.410876 0.415188 0.420528 0.423726 0.432834 0.433324 0.447729 0.456026 0.460905 0.473332 0.482133 0.496164 0.509021 0.524888 0.528189 0.538687 0.553635 0.563401 0.571017 0.586516 0.600668 0.620593 0.620756 0.631812 0.642317 0.650371 0.667385 0.670378 0.688254 0.708583 0.718260 0.726144 0.746141 0.752724 0.760445 0.767267 0.789632 0.791665 0.803742 0.824650 0.840166 0.846538 0.888588 0.889512 0.899999 0.904334 0.909439 0.920964 0.927887 0.938854 0.955425 0.973913 0.978584 0.995048 1.013817 1.024813 1.026774 1.036993 1.041601 1.050689 1.059833 1.062413 1.088675 1.097293 1.099518 1.109149 1.112864 1.125707 1.140877 1.151815 1.172760 1.177716 1.204739 1.210428 1.226759 1.240208 1.273385 1.307220 1.349282 1.363425 1.419944 1.443254 1.470667 1.504900 1.511350 1.590843 1.790518 1.898217 2.222213 22.275845 22.320734 22.406861 22.475485 22.504061 22.524199 22.541818 22.562344 22.567333 22.577677 22.599671 22.630015 22.656371 22.693296 22.723257 22.780956 31.479752 31.505223 31.529105 31.550350 31.572713 52.913429 52.953814 53.079518 37.166401 37.166938 37.167005 22.044148 22.046512 22.045397 22.046737 22.045168 15.964842 15.955922 15.954937 15.952130 15.954616 15.957200 15.951770 15.957149 15.957137 15.955379 15.956720 15.954899 15.955007 15.954360 15.954728 15.956041 3.293306 3.874459 3.877853 1.783949 1.861353 1.915243 1.982373 2.089264 1.532800 1.841786 1.604371 1.600848 1.524755 1.707039 1.930696 1.785864 1.597263 1.638417 2.439528 1.423448 1.703120 1.624139 1.563960 1.836837 2.693940 2.303519 1.662090 1.529223 1.421383 1.413464 1.220632 1.306286 1.340848 1.497348 1.247344 1.599577 1.656954 1.263106 0.960038 2.996784 2.543848 1.384622 1.283078 1.082232 1.796756 1.303857 3.326185 1.543576 2.728397 2.497057 3.510565 1.203877 1.333729 1.460085 1.361770 2.056981 1.624843 1.620784 1.921682 1.133278 1.278856 1.963698 1.734906 1.982818 1.890369 1.462991 1.461599 1.955571 3.180127 4.205994 2.520177 1.651215 1.558932 1.485226 1.227586 1.298530 1.294193 1.317136 1.373565 1.648412 2.670099 1.717025 1.208521 1.429461 1.188245 0.983490 1.264245 1.370697 1.221136 1.378545 1.319520 1.164827 1.184528 1.613175 1.246279 0.743413 2.114868 1.355778 1.397647 1.724539 1.992941 2.300103 1.224731 1.641531 1.446234 1.560556 1.455891 1.385217 1.503419 1.638806 1.702128 1.497277 1.858829 1.627268 1.607008 1.985484 1.925827 1.755114 1.797271 1.544515 1.660583 1.954629 1.604706 1.803772 1.601555 1.871496 1.883034 1.502719 2.300627 2.132211 2.225784 1.707485 2.009149 1.934158 2.027368 1.677436 2.819119 1.659844 2.141873 1.724317 2.619612 1.948632 1.882684 2.485423 2.359801 1.797372 2.003130 2.102972 2.813288 2.330445 2.048232 2.248667 3.018674 2.633542 2.242125 2.814253 3.322747 2.385101 2.425801 2.248163 2.317296 2.294176 2.224949 2.186147 2.301635 2.265159 2.380765 2.382982 2.216989 2.643164 2.547061 2.875773 2.876203 2.548495 2.775918 2.737300 2.776380 2.890511 3.075605 2.992989 3.118456 2.936906 2.703192 2.865616 2.899403 2.888065 3.293356 3.203304 2.852538 2.887378 2.770484 3.010842 2.849012 2.679751 2.725421 2.577524 2.921094 2.731040 3.088379 2.832247 2.693009 2.920916 2.807998 2.896142 2.914155 2.793510 2.884045 2.843579 2.861767 2.962826 3.131262 2.672629 3.092268 2.991146 2.807810 3.788336 3.434244 3.639544 3.868004 4.182940 4.261276 6.298698 6.373364 6.474968 57.404780 57.406947 57.413541 57.391969 57.393362 57.412222 57.391069 57.396233 57.407741 57.403365 57.405650 57.392069 57.382163 57.395112 57.394465 57.382798 80.072056 80.070085 80.070964 80.069809 80.068991 135.442841 135.436444 135.431768 1.185722026725D+03 PT3583.700S 2017-10-24T00:35:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 F F F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.124907 -0.132399 -0.132585 -0.165861 -0.120964 -0.066653 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132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.29175 -24.28772 -24.28753 -14.07783 -14.05182 -14.01948 -14.01369 -14.01041 -10.14104 -10.00462 -9.99446 -9.98657 -9.97790 -9.96190 -9.95261 -9.93341 -9.92945 -9.92437 -9.92386 -9.91607 -9.91147 -9.90969 -9.90900 -9.89781 -1.17545 -1.09934 -1.09488 -0.96901 -0.92463 -0.89072 -0.84247 -0.81708 -0.78676 -0.73560 -0.72360 -0.68129 -0.67672 -0.67311 -0.65497 -0.65164 -0.61385 -0.59790 -0.57729 -0.55693 -0.54124 -0.53195 -0.51343 -0.50904 -0.50297 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0.23276 0.50272 0.19507 0.51068 0.25840 0.51074 0.25872 0.50738 0.25896 0.50743 0.25907 0.51125 0.26506 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 F F F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.144493 -0.158310 -0.159154 -0.159103 -0.129138 -0.071523 -0.019124 -0.073752 -0.588080 0.179485 -0.119869 0.504649 0.262457 -0.235629 -0.123899 -0.360120 -0.412527 0.442444 -0.358821 -0.417777 -0.617634 -0.653931 0.304746 -0.803725 0.228192 0.263247 0.267728 0.269918 0.224771 0.234094 0.231318 0.258222 0.222245 0.258560 0.302211 0.230926 0.230539 0.233660 0.233503 0.223691 0.00000 -1.09453250e+00 2.14879781e+00 -3.43140483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7820 5.4617 -0.8722 6.1912 -117.7882 -144.2202 -133.2749 13.8251 -5.3815 4.8140 13.9729 -12.4591 -1.5138 13.8251 -5.3815 4.8140 -13.7008 -5.2296 -3.3460 -19.5127 69.5831 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-0.000022360 0.000019015 0.000001263 0.000018844 0.000019389 -0.000009989 0.000016722 -0.000033692 -0.000014096 0.000016652 0.000007630 0.000003788 -0.000015767 -0.000145186 -0.000203983 0.000055002 0.000039723 -0.000002017 0.000020613 -0.000013785 -0.000005995 -0.000018606 -0.000021549 -0.000006580 -0.000011166 -0.000022608 -0.000008157 0.000016181 -0.000001819 -0.000017931 -0.000001814 -0.000004454 0.000021908 0.000016922 0.000006798 -0.000019910 -0.000012417 -0.000020794 0.000018398 0.000005174 -0.000011770 -0.000002904 -0.000002900 0.000009500 -0.000000658 0.000000130 -0.000003880 0.000003097 0.000005689 0.000011291 -0.000003251 -0.000005649 0.000008483 0.000007419 0.000005639 0.000011564 -0.000008686 -0.000008311 0.000010155 0.000002800 -0.000029605 -0.000006152 -0.000023902 0.000008040 -0.000023850 0.000033732 0.000015272 319.1999095999998 AuxInfo=1/0/N:24,21,22,19,20,16,17,9,14,18,12,11,13,10,15,23,1,2,3,6,8,7,5,4/E:(2,3)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2/rA:40FFFNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4s7;s6s10;s9;s5s8s11;s4s6;s7s8;s12;s12;;s16s18;s17s18;s5;s5;s1s2s3s15;s18;s9;s9;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000189916 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H16F3N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.1999095999998 0 1 AuxInfo=1/0/N:24,21,22,19,20,16,17,9,14,18,12,11,13,10,15,23,1,2,3,6,8,7,5,4/E:(2,3)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2/rA:40FFFNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4s7;s6s10;s9;s5s8s11;s4s6;s7s8;s12;s12;;s16s18;s17s18;s5;s5;s1s2s3s15;s18;s9;s9;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27820.inp" -scrdir="/scratch/" chk=000189916-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 000189916 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 19 19 19 14 14 14 14 14 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 18.9984033 18.9984033 18.9984033 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 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 1 1 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000056 0.117691 0.027216 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.706179e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2026.3090980717 272 640 272 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1999095999998 AuxInfo=1/0/N:24,21,22,19,20,16,17,9,14,18,12,11,13,10,15,23,1,2,3,6,8,7,5,4/E:(2,3)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2/rA:40FFFNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4s7;s6s10;s9;s5s8s11;s4s6;s7s8;s12;s12;;s16s18;s17s18;s5;s5;s1s2s3s15;s18;s9;s9;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263115 0.000000 2.264530 2.268085 0.000000 5.060580 5.813760 5.771181 0.000000 5.997390 5.022182 5.071182 4.741304 0.000000 6.281041 6.295705 6.292228 2.293911 3.196425 0.000000 2.692493 3.468765 3.433703 2.465889 4.265928 3.648375 0.000000 3.648865 2.876181 2.916217 4.078716 2.361269 3.787359 2.450840 0.000000 5.203725 6.408402 6.355574 1.484545 6.173599 3.729308 3.068296 5.201237 0.000000 4.053872 4.533882 4.507857 1.394337 3.730337 2.325814 1.364436 2.702457 2.556266 0.000000 4.999800 4.916042 4.917499 2.253446 2.487911 1.410923 2.503213 2.408952 3.697390 1.428293 0.000000 5.643325 6.728910 7.130817 2.513757 6.912439 4.510160 3.805157 5.918453 1.523850 3.436569 4.516924 0.000000 4.809535 4.180799 4.210917 3.595345 1.369266 2.623831 2.899196 1.381170 4.956650 2.435825 1.441308 5.720726 0.000000 6.249515 6.681482 6.656633 1.398309 4.435118 1.346693 3.564585 4.509664 2.596483 2.234680 2.179268 3.405330 3.608887 0.000000 2.445454 2.435379 2.434624 3.588371 3.602960 4.094369 1.359347 1.355906 4.400054 2.239540 2.712921 5.084735 2.366699 4.417637 0.000000 4.961781 5.933890 6.695247 3.231924 6.957312 5.093231 3.623524 5.680162 2.552305 3.650135 4.781672 1.419099 5.732920 4.251974 4.747627 0.000000 7.046906 8.086823 8.534151 3.507267 7.905499 5.203082 5.173810 7.174777 2.556764 4.633942 5.523879 1.414117 6.817921 3.994330 6.437452 2.439015 0.000000 7.294989 8.096657 9.103628 5.156190 8.853486 6.704767 6.038526 7.901492 4.386476 5.849570 6.748302 2.862640 7.778422 5.767880 7.105507 2.466020 2.463344 0.000000 5.929249 6.723750 7.785093 4.515438 7.964751 6.165273 4.893050 6.763417 3.848883 4.932527 5.933473 2.453484 6.820180 5.357388 5.887402 1.408908 2.813035 1.421500 0.000000 7.758321 8.682610 9.414226 4.722158 8.808788 6.262308 6.132655 8.061883 3.857688 5.703137 6.550884 2.456619 7.757996 5.162184 7.320403 2.818300 1.414031 1.416896 2.433669 0.000000 7.288705 6.435079 6.478383 5.037466 1.477927 2.970580 5.239793 3.733150 6.521776 4.375257 2.953910 7.243642 2.481654 4.317271 4.848063 7.491937 8.027666 9.143563 8.450391 8.933446 0.000000 6.291650 4.910965 4.983020 6.057725 1.475234 4.667091 5.130177 2.785460 7.433605 4.903709 3.833382 8.144661 2.476955 5.879689 4.140583 8.028347 9.211907 9.977117 8.987648 10.061867 2.527333 0.000000 1.404839 1.417520 1.418151 4.907182 4.773333 5.615935 2.456024 2.417473 5.443949 3.650845 4.233281 6.008579 3.713715 5.875748 1.522003 5.431063 7.410292 7.787907 6.449144 8.186274 6.144648 4.929205 0.000000 8.432471 9.102070 10.315516 6.632397 10.061054 8.041617 7.397862 9.140796 5.905319 7.261545 8.093470 4.381500 9.046858 7.171756 8.374824 3.856131 3.860820 1.518882 2.555276 2.559305 10.332112 11.123866 8.957007 0.000000 6.135907 7.413747 7.162708 2.100698 6.768579 4.047670 3.996622 6.015201 1.104259 3.348518 4.300000 2.176890 5.637397 2.780690 5.297670 3.454416 2.665938 4.892620 4.620337 4.071869 6.948367 8.090862 6.372926 6.387372 0.000000 4.418659 5.915375 5.669960 2.077572 6.351000 4.333702 2.675309 5.020140 1.104145 2.644619 3.982189 2.174657 5.046860 3.387470 4.018208 2.769413 3.360394 4.885031 4.131566 4.552992 6.906902 7.483645 4.837883 6.376110 1.790568 0.000000 7.214268 7.735512 7.707680 2.180493 5.352998 2.158257 4.558408 5.593405 2.909788 3.272868 3.236530 3.557874 4.644089 1.087704 5.486265 4.630711 3.757018 5.754652 5.608817 4.920455 5.015126 6.820486 6.923710 7.117484 2.738747 3.863341 0.000000 3.881002 4.888202 5.664145 3.184759 6.435099 5.011764 2.812262 4.884945 2.747381 3.188612 4.404402 2.177435 5.155692 4.367080 3.843626 1.096838 3.431913 3.458732 2.179155 3.915118 7.161969 7.383316 4.381946 4.733481 3.795935 2.620287 4.969173 0.000000 7.728202 8.815873 9.059063 3.677776 8.162466 5.218313 5.681260 7.627556 2.766526 4.976545 5.754796 2.179351 7.137095 3.921119 6.965766 3.437057 1.097663 3.451612 3.910642 2.176113 8.137831 9.538229 8.034200 4.734251 2.426861 3.658900 3.424466 4.342640 0.000000 5.804534 6.445817 7.747074 5.272308 8.249830 6.822651 5.202475 6.909197 4.721190 5.448603 6.425819 3.443301 7.125575 6.159834 6.019788 2.169990 3.909921 2.179674 1.096921 3.429382 8.854400 9.134145 6.371599 2.755439 5.580996 4.852895 6.519541 2.502407 5.007527 0.000000 8.849225 9.763824 10.485221 5.583359 9.656866 6.975679 7.169885 9.056598 4.731740 6.653563 7.416010 3.445649 8.666561 5.852282 8.363765 3.914822 2.176265 2.176055 3.430299 1.096555 9.660327 10.948413 9.268148 2.765267 4.756410 5.482210 5.435904 5.011624 2.497933 4.339528 0.000000 7.510293 6.952436 6.692728 4.799662 2.141997 2.679516 5.304416 4.110176 6.261597 4.319383 2.940925 7.148439 2.815038 3.961327 5.086278 7.588714 7.880931 9.270070 8.642049 8.905121 1.103267 3.270366 6.447920 10.538496 6.531069 6.662401 4.561967 7.315016 7.854787 9.157267 9.593310 0.000000 8.097760 7.035218 7.089719 6.138446 2.102005 4.050956 6.223303 4.462534 7.622705 5.439449 4.029843 8.326738 3.366303 5.395761 5.689897 8.533925 9.093850 10.142999 9.449463 9.962514 1.101371 2.522566 6.870123 11.282847 8.041919 7.992538 6.041862 8.181602 9.200539 9.805249 10.669792 1.798648 0.000000 7.492980 6.659493 6.989615 4.807645 2.141937 2.685669 5.302581 4.106943 6.261456 4.321066 2.942702 6.790823 2.814046 3.968783 5.083002 7.032686 7.453412 8.460172 7.870242 8.253122 1.103329 3.269598 6.443503 9.577085 6.702735 6.786554 4.568964 6.825057 7.585492 8.290104 8.926797 1.776112 1.798415 0.000000 5.454115 3.959919 4.034881 6.067308 2.104215 5.064893 4.708798 2.258163 7.333598 4.779315 3.980188 8.030114 2.538929 6.141666 3.536748 7.779925 9.203072 9.847184 8.746748 10.035921 3.442019 1.098823 4.058266 10.989286 8.074831 7.236599 7.158696 7.017797 9.613135 8.805889 10.984974 4.103337 3.595758 4.105987 0.000000 6.949161 5.335605 5.778931 6.683805 2.128192 5.185761 5.834876 3.537624 8.067371 5.576938 4.469926 8.622728 3.197576 6.426976 4.859460 8.423425 9.627245 10.205301 9.251842 10.362457 2.815480 1.106265 5.596892 11.248639 8.762529 8.196408 7.321028 7.821024 9.999056 9.332564 11.219999 3.770186 2.551066 3.316527 1.799566 0.000000 6.980210 5.713159 5.423800 6.683088 2.127212 5.183141 5.845636 3.550470 8.073723 5.582074 4.472482 8.916889 3.203155 6.424510 4.873075 8.906108 9.971164 10.900521 9.931964 10.900498 2.807981 1.106168 5.613982 12.093745 8.635610 8.100353 7.317746 8.265839 10.211651 10.127957 11.768273 3.312807 2.538366 3.761513 1.800309 1.798719 0.000000 8.552424 8.948754 10.356944 6.901729 9.863667 8.074320 7.539957 9.042297 6.386686 7.394837 8.095318 4.890196 8.938908 7.356626 8.384263 4.215443 4.505528 2.178824 2.882540 3.289147 10.125626 10.856912 8.962006 1.106142 6.966533 6.886523 7.367698 4.978819 5.406408 2.824122 3.531036 10.437251 11.016078 9.320682 10.742055 10.877195 11.865195 0.000000 8.449558 9.239254 10.465499 7.230458 10.704637 8.804971 7.743633 9.578645 6.386791 7.783848 8.730284 4.889902 9.626948 7.921585 8.705675 4.205980 4.510995 2.179020 2.870687 3.296904 11.091154 11.706056 9.118384 1.106086 6.901131 6.694008 7.933366 4.962869 5.412678 2.799750 3.542354 11.308940 12.052329 10.391213 11.478890 11.858764 12.687459 1.778355 0.000000 9.397504 10.105286 11.244154 7.166810 10.739289 8.510604 8.202516 9.964267 6.399667 7.941342 8.721431 4.899792 9.762568 7.574642 9.235853 4.646177 4.078235 2.180929 3.475037 2.666831 10.887584 11.869622 9.904033 1.103295 6.720684 6.967417 7.364873 5.614093 4.757113 3.826504 2.410631 11.035160 11.837204 10.087802 11.805225 11.990463 12.812835 1.785073 1.785075 0.000000 C16H16F3N5 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 0 319.1999095999998 AuxInfo=1/0/N:24,21,22,19,20,16,17,9,14,18,12,11,13,10,15,23,1,2,3,6,8,7,5,4/E:(2,3)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2/rA:40FFFNNN2N2N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;;s4;s4s7;s6s10;s9;s5s8s11;s4s6;s7s8;s12;s12;;s16s18;s17s18;s5;s5;s1s2s3s15;s18;s9;s9;s14;s16;s17;s19;s20;s21;s21;s21;s22;s22;s22;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214023 0.1375815 0.1103051 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 12916 LenP2D= 40285. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 7.98D-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= 257 257 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1190.82096269145 -1190.85309867695 -0.032135985497 -1191.11705656956 -0.263957892611 -1191.12154507879 -0.004488509233 -1191.16073713505 -0.039192056259 -1191.16685952210 -0.006122387045 -1191.16756890922 -0.000709387117 -1191.16762668317 -0.000057773957 -1191.16763186776 -0.000005184587 -1191.16778367543 -0.000151807676 -1191.16778814605 -0.000004470619 -1191.16778649454 0.000001651513 -1191.16778849965 -0.000002005106 -1191.16778855563 -0.000000055988 -1191.16778855864 -0.000000003007 -1191.16778855887 -0.000000000225 -1191.16778855896 -0.000000000090 -1191.16778855886 0.000000000097 -1191.16778856 18 1.185721976699e+03 -6.840346268597e+03 2.437147405268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.63D+02 1.49D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 2.30D+02 3.01D+00. 120 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 8.76D-01 9.80D-02. 120 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 7.52D-04 2.67D-03. 91 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 1.06D-07 2.74D-05. 21 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 1.24D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 4.71D-15 9.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 595 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.335 -2.067 206.317 15.734 11.291 155.273 486.539 13.598 415.830 60.423 25.680 295.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5510.700S 2017-10-24T00:58:53.000+02:00 -24.29176 -24.28771 -24.28753 -14.07783 -14.05182 -14.01948 -14.01369 -14.01042 -10.14104 -10.00461 -9.99447 -9.98657 -9.97789 -9.96190 -9.95260 -9.93341 -9.92945 -9.92437 -9.92386 -9.91607 -9.91147 -9.90969 -9.90900 -9.89781 -1.17544 -1.09934 -1.09488 -0.96900 -0.92463 -0.89071 -0.84247 -0.81708 -0.78678 -0.73560 -0.72360 -0.68128 -0.67672 -0.67310 -0.65497 -0.65164 -0.61385 -0.59790 -0.57729 -0.55693 -0.54124 -0.53194 -0.51343 -0.50903 -0.50297 -0.49350 -0.47139 -0.46339 -0.46063 -0.44042 -0.43429 -0.42825 -0.42105 -0.41226 -0.40911 -0.40120 -0.38109 -0.37881 -0.37832 -0.37391 -0.37370 -0.37270 -0.36925 -0.36743 -0.35826 -0.34950 -0.34373 -0.34064 -0.33911 -0.33773 -0.32825 -0.32007 -0.31828 -0.31217 -0.30207 -0.27688 -0.25647 -0.25060 -0.24255 -0.23311 -0.22231 -0.21587 -0.19613 -0.08073 -0.05586 -0.04770 -0.04502 -0.02198 0.04561 0.06281 0.06466 0.06547 0.07283 0.07635 0.08024 0.08622 0.09212 0.09738 0.10249 0.10797 0.11284 0.12138 0.12618 0.13126 0.13847 0.13964 0.14273 0.14567 0.14821 0.15101 0.16357 0.17519 0.17595 0.17762 0.18221 0.18680 0.18894 0.20037 0.20400 0.21344 0.21887 0.22552 0.22688 0.23419 0.24170 0.24827 0.25045 0.25895 0.26650 0.27098 0.27225 0.28164 0.28875 0.29053 0.29674 0.30215 0.30581 0.31173 0.31767 0.32155 0.32476 0.33399 0.33541 0.33802 0.34565 0.34831 0.35348 0.35721 0.36828 0.37677 0.38222 0.38538 0.39219 0.39951 0.40637 0.41085 0.41519 0.42054 0.42370 0.43285 0.43333 0.44772 0.45603 0.46092 0.47332 0.48215 0.49615 0.50902 0.52487 0.52819 0.53870 0.55364 0.56341 0.57102 0.58652 0.60069 0.62059 0.62076 0.63181 0.64231 0.65036 0.66740 0.67039 0.68825 0.70860 0.71823 0.72614 0.74614 0.75270 0.76045 0.76725 0.78964 0.79166 0.80374 0.82464 0.84015 0.84653 0.88859 0.88952 0.90001 0.90434 0.90945 0.92097 0.92789 0.93886 0.95543 0.97391 0.97858 0.99507 1.01381 1.02481 1.02676 1.03699 1.04161 1.05067 1.05983 1.06240 1.08867 1.09730 1.09952 1.10916 1.11287 1.12571 1.14088 1.15182 1.17278 1.17773 1.20475 1.21044 1.22678 1.24021 1.27339 1.30723 1.34929 1.36344 1.41995 1.44324 1.47067 1.50491 1.51138 1.59086 1.79052 1.89821 2.22221 22.27585 22.32073 22.40687 22.47549 22.50406 22.52420 22.54182 22.56235 22.56733 22.57768 22.59967 22.63002 22.65637 22.69330 22.72326 22.78095 31.47976 31.50523 31.52911 31.55035 31.57272 52.91343 52.95381 53.07952 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 F F F N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.144494 -0.158314 -0.159159 -0.159152 -0.129237 -0.071490 -0.019109 -0.073742 -0.588148 0.179594 -0.119842 0.504673 0.262585 -0.235514 -0.124167 -0.360132 -0.412512 0.442513 -0.358895 -0.417780 -0.617596 -0.653825 0.304790 -0.803713 0.228197 0.263268 0.267672 0.269919 0.224761 0.234084 0.231329 0.258218 0.222235 0.258552 0.302182 0.230901 0.230516 0.233650 0.233491 0.223692 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F N N N N N C C C C C C C C C C C C C C C C -0.144494 -0.158314 -0.159159 -0.159152 -0.129237 -0.071490 -0.019109 -0.073742 -0.096682 0.179594 -0.119842 0.504673 0.262585 0.032158 -0.124167 -0.090213 -0.187752 0.442513 -0.124812 -0.186451 0.121408 0.109774 0.304790 -0.112880 0.00000 -1.09728700e+00 -2.16706888e+00 1.81782024e-01 2.81335280e+02 -2.06738919e+00 2.06317344e+02 1.57337039e+01 1.12911149e+01 1.55272584e+02 -82.4997 -2.9012 -1.9111 -0.0006 0.0004 0.0006 4.8525 14.7104 16.1944 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -82.4934 14.3959 15.6121 23.4906 25.3271 35.3997 67.4830 79.3757 89.2552 109.3147 124.5696 142.0249 150.6891 188.4127 221.3217 229.7753 277.0096 285.9498 293.4761 296.4840 307.4411 330.1824 363.9995 377.4445 385.3815 389.0232 405.7437 469.7427 482.5972 484.6251 508.3761 517.2250 574.0782 624.7112 636.0113 638.4096 664.3670 678.0210 696.7885 709.6133 730.5424 756.2231 769.7644 792.1874 818.4751 820.1012 845.8805 848.5878 860.6632 900.5075 938.8169 959.8083 987.8780 990.9214 1000.3123 1013.8301 1017.0487 1046.2811 1048.5646 1061.5066 1080.3165 1093.6703 1115.4651 1134.8275 1137.8935 1167.8493 1181.6272 1195.2532 1216.0764 1222.2327 1224.2543 1267.6217 1274.6868 1310.1085 1328.8799 1346.8812 1365.7411 1376.8801 1381.1605 1398.0808 1406.6365 1411.5611 1417.2952 1430.1609 1446.0321 1455.5880 1466.7403 1468.0856 1469.9112 1474.0391 1475.6360 1491.5812 1493.1573 1509.7075 1534.4751 1588.0936 1599.1105 1626.1256 2974.9015 2978.7965 3000.4525 3021.2780 3052.5469 3057.7297 3081.2620 3086.1160 3087.3135 3110.3569 3116.4910 3120.2060 3130.5737 3136.6884 3143.5873 3233.5860 1.0850 8.5195 8.3784 1.4568 2.4400 2.8701 3.0719 3.5205 7.1265 6.5298 2.8682 1.4690 3.7444 6.2133 5.0122 4.8277 4.6944 7.1084 4.6012 4.5138 3.6577 4.9993 2.8269 5.0215 4.5937 4.4195 2.8511 3.6958 10.7642 6.7209 4.0740 6.8086 4.6927 11.0466 5.0905 6.7343 8.2714 8.7608 4.2648 11.9596 4.5605 3.3168 5.2790 4.0259 2.1892 2.6118 2.6654 3.7509 1.3220 5.1511 1.7920 1.4453 1.3685 1.4329 12.8617 3.5499 3.0370 11.4020 1.5655 1.5328 8.5712 1.2281 1.7704 1.6663 1.3571 2.3250 2.0137 1.1112 3.9671 3.5925 2.7395 3.3171 3.5433 1.5485 1.6989 5.2511 1.9426 4.8583 4.4928 1.2844 2.8549 2.2252 2.0966 2.3453 1.5548 1.2478 1.0400 1.2547 1.0461 1.0712 1.1079 1.1168 2.1902 2.6841 7.6289 6.0014 5.5680 6.3430 1.0360 1.0372 1.0339 1.0595 1.1020 1.0975 1.1051 1.0990 1.1013 1.0878 1.1022 1.0880 1.0976 1.0960 1.0977 1.0984 0.0044 0.0010 0.0012 0.0005 0.0009 0.0021 0.0082 0.0131 0.0334 0.0460 0.0262 0.0175 0.0501 0.1300 0.1447 0.1502 0.2122 0.3425 0.2335 0.2338 0.2037 0.3211 0.2207 0.4215 0.4020 0.3941 0.2765 0.4805 1.4771 0.9300 0.6204 1.0732 0.9112 2.5400 1.2132 1.6171 2.1510 2.3729 1.2200 3.5482 1.4340 1.1176 1.8430 1.4886 0.8641 1.0350 1.1237 1.5914 0.5770 2.4611 0.9306 0.7845 0.7869 0.8290 7.5826 2.1498 1.8509 7.3541 1.0141 1.0176 5.8938 0.8655 1.2979 1.2643 1.0353 1.8683 1.6566 0.9353 3.4565 3.1620 2.4191 3.1404 3.3921 1.5659 1.7676 5.6125 2.1349 5.4266 5.0495 1.4792 3.3281 2.6123 2.4813 2.8263 1.9155 1.5576 1.3182 1.5933 1.3318 1.3713 1.4214 1.4640 2.8770 3.6044 10.5835 8.9177 8.3889 9.8822 5.4018 5.4222 5.4841 5.6982 6.0499 6.0460 6.1815 6.1671 6.1849 6.2005 6.3072 6.2411 6.3377 6.3533 6.3911 6.7665 0.4152 0.2903 0.5492 0.4687 0.8087 0.0980 0.2584 1.6776 0.8693 0.5826 1.4625 0.6293 3.1626 0.3206 1.3577 4.2677 3.1140 0.7095 2.4933 1.2171 1.1948 0.7157 2.0150 1.7073 4.2341 2.0466 0.1324 9.3635 2.8591 4.2661 8.8706 3.7145 8.7312 16.3936 17.8355 0.6893 3.7822 6.4914 22.0932 1.9800 29.6669 17.7003 25.2227 19.9958 3.6260 10.5878 7.6669 24.3405 6.7085 32.1089 2.1002 2.6939 1.3544 3.7903 227.9108 71.4700 78.5041 173.7605 14.3614 21.2671 106.9145 0.0830 28.9375 5.8131 0.2380 79.4284 66.2050 5.9453 7.1196 57.0770 42.1322 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