Gaussian 09 GINC-KIMIK2029 CBGUSER 000201166 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 270.22339999999986 0 1 AuxInfo=1/0/N:21,22,16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:43NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s3s18s19;s3;s3;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28246.inp" -scrdir="/scratch/" chk=000201166.chk nprocshared=4 mem=7GB #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 000201166 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 14 14 14 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 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21 22 22 22 4 8 28 5 10 29 20 21 22 5 11 23 6 7 9 8 24 25 26 27 10 12 13 14 15 16 30 17 31 18 32 19 33 17 34 35 20 36 20 37 38 39 40 41 42 43 1.5067 1.4971 1.0251 1.4098 1.4066 1.0016 1.427 1.4897 1.4895 1.5018 1.5135 1.1277 1.389 1.4839 1.4394 1.5459 1.1068 1.1122 1.1115 1.1114 1.4408 1.406 1.409 1.4002 1.4035 1.3852 1.087 1.3841 1.0842 1.3931 1.0898 1.3912 1.0941 1.419 1.0875 1.0889 1.4148 1.0871 1.4153 1.0874 1.101 1.1044 1.1023 1.1011 1.1022 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 8 5 5 10 20 20 21 1 1 1 5 5 11 2 2 4 5 5 7 6 6 6 8 8 24 1 1 1 7 7 26 6 6 10 2 2 9 4 4 14 9 9 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 14 14 20 15 15 20 3 3 18 3 3 3 38 38 39 3 3 3 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 21 21 21 22 22 22 22 22 22 8 28 28 10 29 29 21 22 22 5 11 23 11 23 23 4 6 6 7 9 9 8 24 25 24 25 25 7 26 27 26 27 27 10 12 12 9 13 13 14 15 15 16 30 30 17 31 31 18 32 32 19 33 33 17 34 34 16 35 35 20 36 36 20 37 37 18 19 19 38 39 40 39 40 40 41 42 43 42 43 43 112.8323 109.0247 110.0616 107.6859 125.3616 126.4269 116.3347 116.4437 111.3487 107.7285 108.5659 111.3559 112.0519 107.5049 109.6442 124.9517 109.9245 125.0585 122.2161 107.5851 130.1572 110.4036 111.2561 108.9258 109.9656 109.633 106.5683 110.5756 112.83 107.24 109.3135 109.4692 107.2999 106.7085 134.2768 119.0147 108.0797 130.0602 121.8537 120.4967 120.3562 119.1456 118.8603 119.7585 121.3812 117.2444 120.9426 121.813 120.7466 120.1619 119.0914 120.7482 118.9884 120.2622 121.3885 120.0695 118.5419 121.6383 119.8192 118.5425 120.3976 119.1641 120.4343 120.3923 119.0252 120.5787 120.377 120.748 118.5658 113.7716 109.5416 109.4094 108.5265 108.5436 106.8103 113.8396 109.4404 109.4543 108.5568 108.527 106.7795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 8 8 8 28 28 28 4 4 4 28 28 28 10 10 29 29 5 5 29 29 21 21 22 22 20 20 20 22 22 22 20 20 20 21 21 21 1 1 11 11 23 23 1 1 5 5 23 23 2 2 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 24 24 24 25 25 25 6 6 12 12 6 6 10 10 2 2 9 9 4 4 15 15 4 4 14 14 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 12 12 34 34 14 14 36 36 15 15 37 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 10 10 10 10 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 5 11 23 5 11 23 7 26 27 7 26 27 4 6 4 6 9 13 9 13 18 19 18 19 38 39 40 38 39 40 41 42 43 41 42 43 2 6 2 6 2 6 14 15 14 15 14 15 7 9 7 9 8 24 25 8 24 25 10 12 10 12 1 26 27 1 26 27 1 26 27 2 13 2 13 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 17 34 17 34 16 35 16 35 20 36 20 36 20 37 20 37 13 35 13 35 3 19 3 19 3 18 3 18 -49.4174 -170.9632 68.2324 -172.0243 66.4299 -54.3745 65.8251 -56.9491 -174.8838 -172.1499 65.0759 -52.8588 -178.3632 -1.1824 9.5271 -173.2921 1.2992 -179.6245 173.3013 -7.6225 27.83 -158.6479 162.2448 -24.233 64.7347 -56.9171 -173.6884 -71.8978 166.4504 49.6791 -64.2774 174.0593 57.3575 72.304 -49.3593 -166.0611 -163.7802 19.4581 -44.4296 138.8087 76.1067 -100.6549 -127.2468 53.1971 113.8956 -65.6604 -5.391 175.0529 178.4595 0.5838 -4.3633 177.7609 16.9441 139.3288 -103.4878 -165.7058 -43.3211 73.8623 0.2243 -179.7541 -177.4241 2.5975 -45.7725 79.0271 -163.7078 -168.9115 -44.1119 73.1533 74.2346 -160.9658 -43.7007 -0.9448 179.8876 179.0376 -0.1301 -179.9316 0.0081 0.092 -179.9683 -178.9013 1.1683 0.0649 -179.8655 -179.2577 0.8398 0.3037 -179.5988 179.351 -1.0588 -0.211 179.3792 0.0045 179.9469 -179.9342 0.0082 0.0351 -179.918 179.9648 0.0117 0.1096 179.3941 -179.9869 -0.7023 -0.2948 -179.5915 -179.8797 0.8236 -0.0717 179.882 179.985 -0.0613 173.0566 -0.6051 -6.2188 -179.8805 -172.9405 0.6968 6.3453 179.9825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 13018 LenP2D= 41111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.22D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00529 0.00555 0.00582 0.00653 0.00796 0.01113 0.01274 0.01452 0.01481 0.01551 0.01607 0.01679 0.01734 0.01761 0.01770 0.01908 0.01978 0.02035 0.02039 0.02053 0.02077 0.02088 0.02103 0.02135 0.02138 0.02143 0.02152 0.02189 0.02514 0.03381 0.04379 0.05066 0.05530 0.05756 0.06121 0.06935 0.06954 0.07034 0.07111 0.07308 0.08233 0.08871 0.08904 0.09855 0.12084 0.14030 0.15274 0.15726 0.15817 0.15969 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16022 0.16052 0.16132 0.16141 0.16420 0.18535 0.19692 0.21992 0.22013 0.22627 0.22988 0.23304 0.23635 0.23983 0.24510 0.24716 0.24975 0.25081 0.25168 0.27393 0.29351 0.30754 0.30816 0.31084 0.31910 0.32298 0.32435 0.32453 0.32862 0.32894 0.32968 0.33273 0.33413 0.33428 0.33476 0.33572 0.33635 0.34301 0.34360 0.34852 0.34881 0.34962 0.35134 0.35139 0.35172 0.35450 0.35836 0.37372 0.38762 0.40083 0.41337 0.41664 0.42327 0.42569 0.42731 0.43309 0.43651 0.44358 0.45110 0.45326 0.45880 0.47007 0.47149 0.47457 0.47999 0.49737 RFO step: Lambda=-7.98548942D-08. 1 2 3 0.00135702 0.00000104 0.00000000 0.00000817 0.00000815 0.00000815 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.81231 2.80465 1.94121 2.65043 2.64768 1.92480 2.64636 2.77156 2.77288 2.86185 2.88881 2.12382 2.63134 2.85174 2.74063 2.92960 2.09428 2.09451 2.11438 2.08834 2.73091 2.68329 2.66657 2.67320 2.67972 2.66365 2.07151 2.66688 2.07125 2.66524 2.07583 2.65488 2.07055 2.69541 2.07122 2.07112 2.70388 2.06659 2.71079 2.06700 2.09747 2.09714 2.08156 2.09666 2.08169 2.09669 1.99861 1.93845 1.97752 1.90107 2.16998 2.20467 2.09403 2.09587 2.09329 1.85408 1.94155 1.94709 1.97501 1.87837 1.86817 2.16571 1.91624 2.20094 2.12325 1.86695 2.29292 1.90040 1.94499 1.92983 1.90950 1.90819 1.87054 1.92387 1.95702 1.88679 1.89338 1.92264 1.87972 1.86872 2.34021 2.07426 1.87171 2.27756 2.13391 2.11560 2.11001 2.05728 2.07821 2.10344 2.10153 2.05233 2.12186 2.10899 2.12340 2.08383 2.07591 2.11888 2.06733 2.09693 2.11356 2.09040 2.07923 2.11408 2.08548 2.08362 2.10509 2.07617 2.10189 2.11104 2.07444 2.09771 2.11743 2.11509 2.05066 1.95378 1.95206 1.91071 1.88084 1.88208 1.88162 1.95307 1.90989 1.95381 1.88129 1.88136 1.88162 -0.85286 -3.00919 1.18925 -3.12017 1.00669 -1.07806 1.19782 -0.91350 -2.98297 -2.83748 1.33438 -0.73509 -3.12981 -0.01292 0.13584 -3.03046 0.01009 -3.13149 3.02452 -0.11706 -0.00637 3.13904 3.13238 -0.00540 1.06494 -1.04789 -3.13223 -2.07381 2.09654 0.01220 -1.05037 -3.13440 1.06388 2.08838 0.00435 -2.08056 -2.89264 0.27773 -0.75738 2.41299 1.30301 -1.80981 -2.28286 0.88495 1.91461 -1.20076 -0.15170 3.01611 3.14068 0.01025 -0.02623 3.12652 0.29079 2.39865 -1.80599 -2.86503 -0.75718 1.32137 -0.00390 3.14051 -3.13283 0.01158 -0.82196 1.32698 -2.90267 -2.95148 -0.80253 1.25100 1.28815 -2.84609 -0.79255 -0.00378 3.13780 3.13550 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0.00063 0.00125 0.00069 0.00155 0.00099 0.00105 0.00082 0.00109 0.00087 0.00091 0.00068 -0.00032 0.00006 0.00017 0.00055 -0.00067 -0.00084 -0.00081 -0.00116 -0.00132 -0.00129 -0.00056 -0.00023 -0.00013 0.00020 0.00029 0.00013 0.00016 0.00037 0.00021 0.00024 0.00031 0.00016 0.00018 0.00085 0.00039 0.00058 0.00012 -0.00043 -0.00018 -0.00006 0.00019 -0.00069 -0.00046 -0.00011 0.00012 -0.00010 -0.00026 0.00012 -0.00004 0.00011 0.00020 -0.00012 -0.00003 0.00001 0.00005 -0.00024 -0.00020 0.00006 0.00013 -0.00017 -0.00010 -0.00003 0.00025 0.00012 0.00041 0.00003 -0.00023 -0.00007 -0.00032 -0.00001 -0.00008 -0.00005 -0.00012 -0.00042 -0.00006 -0.00071 -0.00035 0.00042 0.00006 0.00068 0.00032 2.81253 2.80479 1.94124 2.65042 2.64768 1.92479 2.64619 2.77160 2.77288 2.86196 2.88850 2.12382 2.63133 2.85178 2.74058 2.92960 2.09428 2.09448 2.11439 2.08834 2.73101 2.68320 2.66648 2.67321 2.67978 2.66373 2.07151 2.66696 2.07124 2.66520 2.07583 2.65481 2.07056 2.69529 2.07121 2.07112 2.70389 2.06663 2.71083 2.06703 2.09745 2.09718 2.08155 2.09662 2.08167 2.09676 1.99818 1.93841 1.97743 1.90111 2.16988 2.20478 2.09395 2.09598 2.09326 1.85395 1.94161 1.94685 1.97512 1.87836 1.86836 2.16567 1.91624 2.20099 2.12319 1.86696 2.29296 1.90046 1.94498 1.92976 1.90934 1.90830 1.87060 1.92397 1.95685 1.88686 1.89338 1.92262 1.87976 1.86873 2.34021 2.07424 1.87165 2.27763 2.13390 2.11576 2.11001 2.05713 2.07824 2.10355 2.10140 2.05236 2.12200 2.10883 2.12348 2.08386 2.07579 2.11895 2.06744 2.09676 2.11356 2.09025 2.07938 2.11406 2.08532 2.08380 2.10516 2.07608 2.10191 2.11112 2.07435 2.09772 2.11746 2.11521 2.05051 1.95379 1.95203 1.91071 1.88078 1.88208 1.88172 1.95305 1.90989 1.95384 1.88131 1.88130 1.88167 -0.85359 -3.01001 1.18831 -3.12037 1.00639 -1.07847 1.19818 -0.91309 -2.98254 -2.83765 1.33427 -0.73518 -3.12981 -0.01244 0.13540 -3.03042 0.00926 -3.13180 3.02413 -0.11694 -0.00754 3.13749 3.13359 -0.00456 1.06640 -1.04634 -3.13078 -2.07474 2.09571 0.01127 -1.05096 -3.13500 1.06321 2.09018 0.00614 -2.07884 -2.89145 0.27836 -0.75613 2.41368 1.30456 -1.80882 -2.28182 0.88577 1.91571 -1.19989 -0.15080 3.01679 3.14037 0.01032 -0.02606 3.12708 0.29012 2.39781 -1.80681 -2.86619 -0.75850 1.32007 -0.00447 3.14028 -3.13296 0.01178 -0.82167 1.32711 -2.90251 -2.95111 -0.80232 1.25124 1.28846 -2.84593 -0.79237 -0.00293 3.13819 3.13608 -0.00599 -3.14072 -0.00183 0.00432 -3.13998 -3.13880 0.00163 0.00339 -3.13937 -3.11159 0.04090 0.00478 -3.12592 3.11434 -0.03662 -0.00212 3.13011 -0.00037 3.14108 -3.13925 0.00219 0.00075 3.14091 -3.13969 0.00048 -0.00203 -3.13508 3.12872 -0.00434 -0.00330 3.13981 -3.13537 0.00773 -0.00228 3.14074 3.13946 -0.00071 3.14157 -0.00334 -0.00869 3.12959 -3.13894 0.00596 0.00112 -3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000011 0.006129 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.277466e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 21 22 22 22 4 8 28 5 10 29 20 21 22 5 11 23 6 7 9 8 24 25 26 27 10 12 13 14 15 16 30 17 31 18 32 19 33 17 34 35 20 36 20 37 38 39 40 41 42 43 1.4882 1.4842 1.0272 1.4025 1.4011 1.0186 1.4004 1.4666 1.4673 1.5144 1.5287 1.1239 1.3924 1.5091 1.4503 1.5503 1.1082 1.1084 1.1189 1.1051 1.4451 1.4199 1.4111 1.4146 1.418 1.4095 1.0962 1.4113 1.0961 1.4104 1.0985 1.4049 1.0957 1.4263 1.096 1.096 1.4308 1.0936 1.4345 1.0938 1.1099 1.1098 1.1015 1.1095 1.1016 1.1095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 4 4 8 5 5 10 20 20 21 1 1 1 5 5 11 2 2 4 5 5 7 6 6 6 8 8 24 1 1 1 7 7 26 6 6 10 2 2 9 4 4 14 9 9 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 14 14 20 15 15 20 3 3 18 3 3 3 38 38 39 3 3 3 41 41 42 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 21 21 21 22 22 22 22 22 22 8 28 28 10 29 29 21 22 22 5 11 23 11 23 23 4 6 6 7 9 9 8 24 25 24 25 25 7 26 27 26 27 27 10 12 12 9 13 13 14 15 15 16 30 30 17 31 31 18 32 32 19 33 33 17 34 34 16 35 35 20 36 36 20 37 37 18 19 19 38 39 40 39 40 40 41 42 43 42 43 43 114.5117 111.0652 113.3035 108.9234 124.3305 126.3181 119.9789 120.0842 119.9367 106.2309 111.2427 111.5601 113.1596 107.6224 107.0384 124.0861 109.7927 126.1044 121.6531 106.9684 131.3746 108.8849 111.44 110.571 109.4062 109.3312 107.174 110.2299 112.1289 108.1052 108.4828 110.1594 107.7002 107.0697 134.0839 118.8463 107.241 130.4947 122.2643 121.2151 120.8949 117.8737 119.0728 120.5181 120.4089 117.5901 121.5737 120.8361 121.6616 119.3946 118.9408 121.403 118.4495 120.1452 121.098 119.771 119.131 121.1277 119.4894 119.3828 120.6129 118.9559 120.4295 120.9535 118.8566 120.1899 121.3199 121.1856 117.4942 111.9434 111.8449 109.4754 107.7642 107.8355 107.8091 111.9026 109.4288 111.945 107.7903 107.7941 107.809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 8 8 8 28 28 28 4 4 4 28 28 28 10 10 29 29 5 5 29 29 21 21 22 22 20 20 20 22 22 22 20 20 20 21 21 21 1 1 11 11 23 23 1 1 5 5 23 23 2 2 4 4 5 5 5 9 9 9 5 5 7 7 6 6 6 24 24 24 25 25 25 6 6 12 12 6 6 10 10 2 2 9 9 4 4 15 15 4 4 14 14 9 9 30 30 10 10 31 31 11 11 32 32 11 11 33 33 12 12 34 34 14 14 36 36 15 15 37 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 10 10 10 10 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 5 11 23 5 11 23 7 26 27 7 26 27 4 6 4 6 9 13 9 13 18 19 18 19 38 39 40 38 39 40 41 42 43 41 42 43 2 6 2 6 2 6 14 15 14 15 14 15 7 9 7 9 8 24 25 8 24 25 10 12 10 12 1 26 27 1 26 27 1 26 27 2 13 2 13 16 30 16 30 17 31 17 31 18 32 18 32 19 33 19 33 17 34 17 34 16 35 16 35 20 36 20 36 20 37 20 37 13 35 13 35 3 19 3 19 3 18 3 -48.865 -172.4137 68.1392 -178.7726 57.6788 -61.7683 68.63 -52.3397 -170.9118 -162.5758 76.4545 -42.1175 -179.3248 -0.7404 7.7829 -173.6326 0.5779 -179.4212 173.2923 -6.7068 -0.3649 179.8536 179.4721 -0.3094 61.0168 -60.0397 -179.4638 -118.8204 120.1231 0.699 -60.1815 -179.5877 60.9558 119.6555 0.2493 -119.2072 -165.7359 15.9127 -43.3945 138.2541 74.6571 -103.6943 -130.7985 50.7037 109.6993 -68.7985 -8.6919 172.8103 179.9479 0.5876 -1.5031 179.1365 16.6612 137.4323 -103.4759 -164.1541 -43.383 75.7088 -0.2237 179.9378 -179.4981 0.6634 -47.0949 76.0305 -166.3106 -169.1071 -45.9818 71.6772 73.8057 -163.069 -45.41 -0.2165 179.7827 179.6511 -0.3497 -179.9254 -0.0948 0.2508 -179.9185 -179.8004 0.1195 0.2007 -179.8795 -178.275 2.3583 0.2668 -179.0999 178.4321 -2.1097 -0.1146 179.3436 -0.0216 179.9681 -179.8524 0.1372 0.0393 179.9534 -179.8812 0.033 -0.1142 -179.6417 179.2553 -0.2722 -0.1905 179.9109 -179.6397 0.4617 -0.1299 179.9559 179.8804 -0.0338 180.0225 -0.1882 -0.4569 179.3324 -179.8723 0.3381 0.0249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:21,22,16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:43NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s3s18s19;s3;s3;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.773978 0.000000 6.434982 6.324000 0.000000 1.506709 2.582418 5.759074 0.000000 2.429760 1.409790 6.434791 1.501826 0.000000 2.807944 2.291610 7.633865 2.565404 1.389001 0.000000 2.501617 3.706489 8.323326 3.044348 2.515751 1.483917 0.000000 1.497140 4.196873 7.898400 2.502444 2.803387 2.488252 1.545918 0.000000 4.214756 2.304818 8.244079 3.739325 2.282375 1.439388 2.651172 3.886885 0.000000 4.644623 1.406591 7.490696 3.726316 2.273955 2.310874 3.770505 4.707060 1.440775 0.000000 2.452142 3.044535 4.246792 1.513502 2.500593 3.726389 4.316642 3.804629 4.694089 4.350026 0.000000 5.397852 3.624552 9.518183 5.098385 3.674454 2.621930 3.380680 4.822573 1.406030 2.453139 6.075507 0.000000 6.044469 2.552374 8.167958 5.065304 3.657937 3.658293 5.069173 6.095169 2.490709 1.408952 5.525827 2.866514 0.000000 3.590541 3.759831 3.737604 2.530219 3.539223 4.875704 5.546219 4.903035 5.736286 5.158991 1.400157 7.139883 6.183533 0.000000 2.955968 3.587480 3.739102 2.531277 3.127295 4.110092 4.620677 4.324922 4.972907 4.686234 1.403461 6.251424 5.778172 2.417486 0.000000 6.600471 4.160209 10.033637 6.105190 4.614117 3.810162 4.739379 6.142795 2.403261 2.773832 6.929653 1.385156 2.447440 7.878906 7.071814 0.000000 6.870244 3.743289 9.424080 6.089414 4.605443 4.209793 5.431864 6.677348 2.802965 2.384629 6.695796 2.445354 1.384122 7.465790 6.867409 1.419020 0.000000 4.735617 4.743042 2.465784 3.814934 4.713400 6.042715 6.741142 6.139206 6.804015 6.099038 2.428076 8.184945 6.973436 1.393092 2.796047 8.825652 8.292544 0.000000 4.269689 4.606845 2.470763 3.814512 4.409831 5.438845 5.996318 5.683360 6.169433 5.702243 2.429367 7.417103 6.614843 2.796814 1.391247 8.108501 7.755047 2.433060 0.000000 5.032141 5.118664 1.427028 4.338292 5.086948 6.298346 6.952663 6.490184 7.008235 6.350887 2.824862 8.323918 7.179954 2.436607 2.435365 8.943251 8.435974 1.414823 1.415305 0.000000 7.307357 7.315145 1.489722 6.592363 7.422873 8.699809 9.369484 8.781870 9.365088 8.564980 5.114084 10.687871 9.237076 4.258997 4.902003 11.208361 10.548683 2.872082 3.767155 2.478269 0.000000 7.025773 7.200285 1.489470 6.593919 7.219783 8.276225 8.843531 8.478077 8.887198 8.252515 5.116562 10.080355 8.924958 4.909139 4.254442 10.612542 10.085328 3.773771 2.866655 2.479514 2.460353 0.000000 2.186204 2.985069 6.232560 1.127732 2.132164 3.140925 3.593148 2.858990 4.232323 4.144112 2.170268 5.564796 5.416644 2.609358 3.453614 6.529050 6.465101 4.000851 4.598707 4.837177 6.857036 7.228790 0.000000 3.451205 4.389827 9.397005 3.961355 3.343312 2.148900 1.106768 2.187063 2.922040 4.211066 5.327748 3.265878 5.381890 6.487620 5.713477 4.633057 5.523347 7.734987 7.092504 8.018218 10.417824 9.944611 4.305876 0.000000 2.871562 4.234393 8.347005 3.624982 3.122112 2.123584 1.112204 2.186838 3.059842 4.208672 4.644981 3.597120 5.433303 5.984867 4.615007 4.929630 5.699923 7.047190 5.918857 7.038975 9.495285 8.683731 4.384319 1.778754 0.000000 2.183587 4.412654 8.407452 2.782350 3.121340 2.896255 2.182150 1.111464 4.185557 4.937583 4.212735 5.098558 6.286128 5.087624 5.009497 6.372412 6.875818 6.416587 6.352666 6.982048 9.164317 9.130464 2.685902 2.422019 3.083234 0.000000 2.112552 5.248813 8.446576 3.435848 3.848910 3.428233 2.184108 1.111384 4.776124 5.707566 4.562970 5.557859 7.081922 5.667302 4.907397 6.921926 7.577726 6.822217 6.199228 7.072720 9.324270 8.893407 3.810561 2.609960 2.419186 1.790306 0.000000 1.025112 4.597588 6.388773 2.080383 3.318588 3.802271 3.391916 2.084515 5.212676 5.579800 2.698314 6.400070 6.971379 3.567308 3.274062 7.605541 7.848152 4.642724 4.417966 5.017998 7.106892 6.985214 2.434337 4.238695 3.740447 2.518680 2.358829 0.000000 4.250468 1.001580 5.656720 2.884561 2.150590 3.249064 4.607572 4.911946 3.273037 2.157489 2.899326 4.539906 2.923482 3.292715 3.475581 4.912725 4.259670 4.107864 4.257363 4.542520 6.577804 6.641934 3.184080 5.342357 5.106128 5.098639 5.956051 4.944160 0.000000 5.535908 4.467100 10.196507 5.516792 4.225689 2.951725 3.213537 4.722511 2.162357 3.442214 6.606438 1.087033 3.953545 7.754199 6.749240 2.160655 3.437233 8.847376 7.974726 8.962702 11.380418 10.689105 5.991658 2.834425 3.310315 5.018304 5.282015 6.510202 5.430718 0.000000 6.600321 2.875498 7.867184 5.455852 4.193480 4.483610 5.945143 6.829667 3.474711 2.175186 5.687833 3.950676 1.084171 6.135155 5.954912 3.438662 2.161787 6.774911 6.611997 7.004173 8.865099 8.692159 5.741113 6.335949 6.327947 6.990625 7.853171 7.463930 2.870451 5.037709 0.000000 3.885300 3.960244 4.607422 2.739863 3.759683 5.083273 5.750641 5.012936 5.936800 5.352739 2.163675 7.333714 6.358778 1.089809 3.409364 8.064587 7.641908 2.145858 3.886590 3.418190 4.883158 5.871802 2.344574 6.575729 6.360929 4.955223 5.828152 3.787629 3.506784 7.947636 6.293609 0.000000 2.747521 3.651061 4.626039 2.721136 3.018820 3.660796 4.010170 3.925781 4.527472 4.497834 2.157577 5.688901 5.628470 3.404906 1.094113 6.582558 6.554539 3.890074 2.160296 3.429185 5.875790 4.895595 3.806604 5.112679 3.791756 4.786616 4.406397 3.260800 3.800874 6.077322 5.970931 4.308748 0.000000 7.529717 5.247214 11.059875 7.129712 5.651677 4.743305 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-9.4782 -8149.0855 -2019.2075 -704.8223 -118.7527 40.9306 162.8922 -42.6989 -50.9181 -23.8420 -1822.4195 -1612.0543 -492.3861 5.4751 -22.4098 -14.0593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:21,22,16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:43NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s3s18s19;s3;s3;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739954 0.000000 6.515141 6.429869 0.000000 1.488208 2.577097 5.810393 0.000000 2.401698 1.402549 6.533216 1.514425 0.000000 2.789804 2.286628 7.731349 2.591831 1.392445 0.000000 2.489438 3.722117 8.429354 3.077541 2.534098 1.509078 0.000000 1.484158 4.166848 7.972198 2.500041 2.782350 2.488998 1.550278 0.000000 4.204409 2.291663 8.337665 3.761539 2.284935 1.450277 2.697004 3.901921 0.000000 4.630521 1.401090 7.588794 3.738287 2.281398 2.328546 3.816753 4.708672 1.445136 0.000000 2.490026 3.061354 4.282057 1.528694 2.539962 3.771159 4.376613 3.838262 4.726819 4.371481 0.000000 5.405612 3.625667 9.619172 5.137101 3.690830 2.642890 3.437472 4.862070 1.419934 2.466708 6.120925 0.000000 6.031680 2.553812 8.256456 5.073823 3.666680 3.679716 5.122492 6.101308 2.501353 1.411090 5.535781 2.883928 0.000000 3.664191 3.739125 3.753115 2.565037 3.564109 4.912252 5.615056 4.958011 5.741279 5.132735 1.414597 7.156727 6.131092 0.000000 3.014045 3.667872 3.752453 2.563961 3.214072 4.197765 4.715975 4.391514 5.059424 4.774176 1.418047 6.346892 5.857059 2.426442 0.000000 6.627879 4.181887 10.146070 6.159354 4.651574 3.855609 4.820769 6.200666 2.438878 2.802292 6.985297 1.409544 2.471288 7.891012 7.182811 0.000000 6.890058 3.769996 9.533650 6.133612 4.642275 4.255419 5.511340 6.720997 2.836301 2.414003 6.739588 2.469443 1.411250 7.451898 6.973768 1.426350 0.000000 4.841206 4.749100 2.468097 3.869579 4.763656 6.100355 6.835385 6.224206 6.825175 6.089168 2.466732 8.213275 6.928509 1.410386 2.818388 8.843180 8.281406 0.000000 4.357870 4.688972 2.469667 3.862347 4.499906 5.530327 6.105017 5.771939 6.252722 5.784058 2.461851 7.507411 6.682914 2.811906 1.404901 8.208419 7.847735 2.449519 0.000000 5.153780 5.182183 1.400391 4.410052 5.177099 6.391381 7.075041 6.599877 7.075632 6.401353 2.881669 8.396494 7.202096 2.468149 2.470753 9.011961 8.485179 1.430830 1.434487 0.000000 7.501035 7.237209 1.466646 6.668303 7.445341 8.734253 9.493689 8.946210 9.313149 8.444490 5.175337 10.628198 9.031249 4.287801 4.953386 11.093162 10.369587 2.877427 3.809160 2.482885 0.000000 7.186115 7.202813 1.467345 6.665055 7.277054 8.335279 8.964444 8.625625 8.892659 8.226606 5.173738 10.079006 8.846626 4.952517 4.283893 10.583508 10.023306 3.808231 2.879047 2.484811 2.540100 0.000000 2.169590 2.968426 6.237552 1.123877 2.141760 3.184362 3.644690 2.863566 4.268425 4.152172 2.146354 5.623981 5.418570 2.600398 3.452236 6.597563 6.512470 4.009072 4.606805 4.862963 6.885489 7.263739 0.000000 3.435702 4.401563 9.501281 3.991953 3.356413 2.174433 1.108245 2.184784 2.978171 4.259021 5.383580 3.343916 5.441593 6.549371 5.808518 4.732289 5.613556 7.821774 7.200850 8.136644 10.530586 10.062836 4.358776 0.000000 2.850885 4.281089 8.462628 3.648827 3.157205 2.163608 1.108367 2.183903 3.141149 4.297297 4.704482 3.690565 5.535556 6.054946 4.714809 5.054367 5.827865 7.147866 6.037329 7.170336 9.642089 8.821115 4.418728 1.783839 0.000000 2.169261 4.313423 8.444075 2.749302 3.044845 2.856879 2.180608 1.118883 4.148660 4.868698 4.210724 5.096319 6.218047 5.102569 5.045190 6.378395 6.853325 6.459905 6.407665 7.053136 9.280702 9.242842 2.661209 2.417568 3.083003 0.000000 2.107929 5.230677 8.529863 3.424009 3.837122 3.442035 2.192138 1.105101 4.812438 5.728750 4.597682 5.623191 7.110631 5.723710 4.986153 7.007872 7.647356 6.917958 6.308403 7.200595 9.544261 9.093922 3.786908 2.602707 2.434670 1.795834 0.000000 1.027243 4.588763 6.388331 2.090203 3.319939 3.810002 3.393124 2.112870 5.224841 5.586924 2.702387 6.428317 6.977082 3.657670 3.224179 7.652428 7.886811 4.741409 4.404974 5.081192 7.311767 7.087123 2.493661 4.254524 3.682130 2.617573 2.348153 0.000000 4.212518 1.018559 5.746107 2.859162 2.148475 3.257243 4.631431 4.879165 3.278163 2.165862 2.883872 4.559093 2.933621 3.219664 3.532821 4.949174 4.297830 4.065507 4.317230 4.572135 6.435663 6.610521 3.129734 5.362703 5.161898 4.992088 5.932780 4.922252 0.000000 5.567633 4.482247 10.310978 5.578825 4.258988 2.987159 3.283342 4.791798 2.190595 3.469020 6.675151 1.096198 3.980071 7.804788 6.859170 2.180060 3.462786 8.909424 8.081520 9.061010 11.377060 10.722581 6.081950 2.934710 3.404758 5.063450 5.377745 6.561474 5.463504 0.000000 6.597729 2.897813 7.960067 5.469829 4.216615 4.519452 6.010254 6.841639 3.499345 2.193661 5.699285 3.979975 1.096059 6.070111 6.038533 3.467137 2.186028 6.712202 6.682268 7.016670 8.607518 8.593686 5.737739 6.403837 6.443152 6.921332 7.885759 7.477652 2.893790 5.076098 0.000000 3.947542 3.907910 4.632036 2.768643 3.761487 5.102179 5.804520 5.052551 5.918969 5.294446 2.175576 7.329505 6.271305 1.098481 3.425444 8.051156 7.596648 2.166855 3.910294 3.455397 4.911858 5.926240 2.334151 6.619917 6.415054 4.952498 5.861312 3.914261 3.396809 7.982077 6.188226 0.000000 2.779484 3.768396 4.639240 2.747441 3.127798 3.775728 4.116680 3.990217 4.659962 4.640672 2.166042 5.830960 5.770808 3.415860 1.095687 6.749508 6.723570 3.914019 2.172639 3.463289 5.932247 4.920178 3.811084 5.222971 3.904519 4.827863 4.483890 3.147036 3.899238 6.224615 6.120701 4.326236 0.000000 7.562863 5.276960 11.178217 7.190706 5.694222 4.790932 5.577230 7.022795 3.434534 3.898100 8.047931 2.173092 3.452876 8.980123 8.199414 1.096041 2.181254 9.928718 9.218952 10.062564 12.146093 11.559931 7.628734 5.343133 5.728167 7.198678 7.748918 8.588185 6.040699 2.508634 4.358331 9.139351 7.704255 0.000000 7.960951 4.700946 10.188770 7.150435 5.679495 5.349676 6.601811 7.814780 3.932083 3.412152 7.670518 3.452777 2.171545 8.295522 7.875285 2.183960 1.095992 9.038868 8.649665 9.223956 10.967869 10.647975 7.498025 6.670985 6.894558 7.924877 8.742497 8.950054 5.092112 4.355235 2.512622 8.428838 7.662705 2.497652 0.000000 5.753480 5.499522 2.724476 4.727571 5.622492 6.993535 7.763518 7.093209 7.670538 6.839201 3.444509 9.060859 7.582958 2.163002 3.911639 9.625541 8.971527 1.093591 3.451711 2.197324 2.530759 4.185496 4.663597 8.707493 8.147764 7.211867 7.796693 5.591051 4.721262 9.797308 7.252605 2.471402 5.007162 10.717138 9.670818 0.000000 5.022024 5.406493 2.721414 4.720656 5.222322 6.091451 6.592170 6.379582 6.744320 6.348252 3.440855 7.893159 7.176698 3.905445 2.157184 8.562708 8.244532 3.449818 1.093810 2.198233 4.181867 2.527217 5.566267 7.696447 6.348374 7.133570 6.817869 5.082508 5.103366 8.420400 7.200024 5.003847 2.483075 9.517661 9.010518 4.372948 0.000000 7.426849 7.551565 2.144679 6.662802 7.620723 8.932180 9.585261 8.869261 9.639707 8.841721 5.226816 11.002712 9.535947 4.213569 5.185183 11.561185 10.897785 2.874408 4.182549 2.825513 1.109933 3.281815 6.754938 10.601889 9.790709 9.131873 9.412954 7.104601 6.784396 11.708147 9.162560 4.696356 6.199716 12.634230 11.553829 2.328775 4.677598 0.000000 7.653413 6.890224 2.143334 6.638931 7.280571 8.607587 9.507847 9.040765 9.061253 8.063350 5.213957 10.362091 8.528727 4.202427 5.174214 10.721076 9.889933 2.864877 4.174948 2.817346 1.109759 3.288522 6.768496 10.503563 9.744382 9.290437 9.742782 7.566852 6.000351 11.183309 8.001537 4.690532 6.191237 11.774984 10.421988 2.328184 4.672904 1.793080 0.000000 8.485859 8.203348 2.107518 7.702933 8.443690 9.703474 10.459139 9.943692 10.242945 9.359581 6.192452 11.524899 9.879850 5.372046 5.832775 11.945229 11.192362 3.963014 4.577080 3.389484 1.101517 2.576762 7.964932 11.512571 10.544923 10.323162 10.509077 8.285174 7.397029 12.278366 9.417638 6.013369 6.745181 12.978579 11.743033 3.618916 4.733641 1.787239 1.786799 0.000000 6.940419 7.490540 2.144459 6.647262 7.364198 8.336458 8.786893 8.375354 9.019962 8.519536 5.214334 10.196007 9.263561 5.172986 4.200159 10.817682 10.394188 4.173857 2.868509 2.821420 3.286071 1.109504 7.307842 9.894731 8.556899 9.064340 8.718111 6.750349 7.017202 10.742012 9.131133 6.183220 4.698202 11.778891 11.089227 4.672846 2.324040 3.760827 4.171058 3.356702 0.000000 8.251351 8.183244 2.107590 7.700548 8.322134 9.406505 10.059347 9.700896 9.928819 9.201650 6.191200 11.108064 9.747165 5.832762 5.368456 11.557487 10.932925 4.575564 3.964594 3.390450 2.576172 1.101584 8.242238 11.155991 9.922509 10.292998 10.164605 8.115180 7.531728 11.777462 9.416981 6.738055 6.021747 12.528267 11.503035 4.736904 3.615596 3.343857 3.358396 2.135721 1.786432 0.000000 7.204628 6.845661 2.144994 6.646161 7.034833 8.010912 8.725441 8.579688 8.421497 7.730559 5.223064 9.523119 8.243267 5.183486 4.207342 9.935612 9.351996 4.183001 2.875314 2.827276 3.283822 1.109521 7.343041 9.812667 8.525881 9.247473 9.095403 7.256474 6.283828 10.189548 7.984390 6.198284 4.707357 10.872526 9.923063 4.684951 2.328547 4.166864 3.766667 3.345769 1.792883 1.786660 0.000000 0.5103839 0.1422463 0.1224425 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= 252 253 253 253 253 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12984 LenP2D= 40975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 43 MxSgA2= 43. 1 Closed 1 0 1 -899.296597773407 -899.396631836058 -0.100034062651 -899.583167305144 -0.186535469085 -899.163750838262 0.419416466882 -899.598587255857 -0.434836417595 -899.645096621509 -0.046509365652 -899.645664861756 -0.000568240247 -899.645691285516 -0.000026423760 -899.645701623818 -0.000010338302 -899.645633321381 0.000068302436 -899.645633450370 -0.000000128989 -899.645633714754 -0.000000264383 -899.645633987205 -0.000000272451 -899.645634013744 -0.000000026540 -899.645634014233 -0.000000000489 -899.645634014370 -0.000000000136 -899.645634014366 0.000000000004 -899.645634014 17 8.955578147047e+02 -5.466593575895e+03 1.983629525284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65119811e+00 -2.10423869e-01 -3.65452044e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 7 7 7 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 1 1 0.014360481 0.003947508 -0.006364475 0.017333712 -0.014674029 0.010782770 -0.016258542 -0.015343293 0.004340830 -0.001239157 -0.006590839 0.002023623 0.004727597 0.001692234 -0.000716374 -0.003287637 0.006805368 -0.004436939 0.001612076 -0.009552989 0.008394397 -0.002604554 -0.004526321 0.008086145 -0.011713276 0.003316070 -0.004619958 -0.004218651 0.001254050 -0.004223295 0.007258105 -0.005405848 -0.007880746 -0.001702058 -0.012650434 0.002664962 -0.016926821 -0.007057621 -0.005170172 0.001431042 -0.001029324 -0.004161151 0.006134710 -0.002393988 0.006854681 0.009129928 0.011617024 0.000867359 0.016273060 0.006538861 0.005574705 -0.007152600 0.002027336 -0.003060424 -0.001559015 0.000331776 0.005828484 -0.010115792 0.016913133 0.000032029 0.008042790 0.013138796 -0.002066138 0.008529499 0.012695279 -0.002057096 -0.002943755 0.000999726 0.003284195 0.000211764 -0.001770019 -0.000626538 -0.000061615 -0.002529200 -0.001505363 0.000704393 0.001034657 -0.003970723 0.000327206 0.002470471 -0.002137813 -0.005511336 -0.001752617 0.000775397 -0.011537189 0.008151937 -0.005488701 0.004232859 -0.003949516 0.002823411 -0.003067190 0.006817650 -0.003146404 0.002022361 -0.001900568 -0.004532633 0.000612277 -0.000880105 -0.000125884 0.005490724 0.000655463 0.002068597 0.001868757 0.004594851 -0.000387690 -0.001419173 0.000026135 -0.002972726 -0.000125026 -0.000015889 0.003163000 -0.001299651 -0.007091531 0.000507035 -0.002681661 0.000155267 0.001147449 0.000064896 0.000483025 0.001625395 -0.001372071 -0.007041202 0.000405343 -0.000746602 0.000422954 -0.001672904 -0.002824867 0.000065758 0.000074340 0.017333712 0.006232982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -899.656509122931 -899.656535623753 -0.000026500822 -899.656535537766 0.000000085987 -899.656535815818 -0.000000278052 -899.656535832648 -0.000000016829 -899.656535841440 -0.000000008793 -899.656535841585 -0.000000000145 -899.656535841612 -0.000000000027 -899.656535841658 -0.000000000046 -899.656535842 9 8.949899346282e+02 -5.444764384234e+03 1.973099209239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.024415 -14.021053 -13.975807 -9.941838 -9.935395 -9.931559 -9.930784 -9.921478 -9.918595 -9.914625 -9.899077 -9.895445 -9.894216 -9.892877 -9.892261 -9.890864 -9.887203 -9.886987 -9.885688 -9.885327 -9.882061 -9.880447 -0.882655 -0.865935 -0.823257 -0.761950 -0.746296 -0.710166 -0.694832 -0.676105 -0.660679 -0.654471 -0.653199 -0.644994 -0.605929 -0.576143 -0.551532 -0.540643 -0.535131 -0.519672 -0.501625 -0.480973 -0.474094 -0.465309 -0.447094 -0.436414 -0.414967 -0.414314 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2.712814 2.610917 2.765383 2.846114 2.704164 2.772574 2.645184 2.799502 2.997164 2.759895 2.813495 2.856524 3.115320 2.955148 2.912895 3.183707 2.989880 3.660962 3.950676 3.647054 57.410308 57.408595 57.407662 57.395892 57.396036 57.405065 57.409380 57.408984 57.405275 57.407640 57.402637 57.392933 57.393872 57.399531 57.390369 57.400884 57.387832 57.384443 57.389119 80.072842 80.072096 80.069705 8.949899346282D+02 PT4361.200S Sat Nov 4 07:24:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N 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 H H -0.337806 -0.474165 -0.169805 -0.352048 0.183293 0.149408 -0.482850 -0.445386 0.172057 0.185037 0.498598 -0.429866 -0.379191 -0.548028 -0.369185 -0.260013 -0.223994 -0.365486 -0.372732 0.456849 -0.644044 -0.648216 0.219199 0.206563 0.225881 0.192679 0.214449 0.261574 0.309762 0.235941 0.236193 0.242069 0.264109 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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 42 H 1S 2S 43 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 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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|42 H 1S|2S|43 H 1S|2S 1.15936 0.83099 0.82929 0.79945 0.92175 0.93032 1.18770 0.10747 0.16634 0.43185 1.15910 0.83112 0.82144 0.75287 1.00749 0.98448 1.13414 0.19953 0.16667 0.41960 1.15906 0.83125 0.80562 0.69943 1.00035 1.17241 0.92760 0.15439 0.36622 0.03551 1.17430 0.81394 0.72151 0.69013 0.88897 0.82636 0.90027 0.07027 0.07425 0.14686 1.17434 0.81386 0.75301 0.36321 0.92709 0.80308 0.84550 -0.02830 -0.01317 0.18243 1.17425 0.81391 0.73824 0.42061 0.88365 0.89610 0.84806 -0.02034 -0.07563 0.17463 1.17425 0.81418 0.72309 0.63823 0.90126 0.86345 0.91498 0.15093 0.10299 0.18780 1.17435 0.81424 0.73141 0.63425 0.79647 0.89796 0.92537 0.06800 0.17160 0.22340 1.17430 0.81382 0.74816 0.46170 0.90814 0.88983 0.82757 -0.03702 -0.10876 0.15800 1.17432 0.81393 0.75831 0.31241 0.81428 0.94548 0.83455 0.06305 -0.07095 0.15763 1.17433 0.81395 0.74637 0.40842 0.86829 0.82343 0.91276 -0.07605 0.17265 -0.32845 1.17437 0.81404 0.74846 0.55530 0.89378 0.92010 0.80180 0.12322 0.15291 0.24126 1.17433 0.81415 0.74468 0.53361 0.90199 0.90676 0.82299 0.10018 0.13042 0.24445 1.17439 0.81398 0.74683 0.58756 0.88699 0.79407 0.93020 0.15144 0.23835 0.20157 1.17439 0.81393 0.75036 0.56749 0.89597 0.77940 0.93521 0.12433 0.19124 0.14271 1.17440 0.81417 0.75111 0.52360 0.90576 0.89779 0.80404 0.17152 -0.01245 0.22647 1.17441 0.81419 0.75268 0.52789 0.88502 0.91981 0.79827 0.03471 0.11902 0.20021 1.17431 0.81410 0.74292 0.53894 0.90052 0.83271 0.90257 0.13288 0.24483 0.07657 1.17431 0.81408 0.74358 0.55420 0.89084 0.82573 0.91822 0.06814 0.23569 0.13541 1.17442 0.81408 0.76529 0.33666 0.82514 0.79757 0.94111 -0.03602 0.13617 -0.14955 1.17426 0.81439 0.73337 0.70387 0.88257 0.93542 0.86678 0.17928 0.20976 0.14724 1.17426 0.81439 0.73336 0.70459 0.93802 0.94487 0.80194 0.21881 0.21664 0.10037 0.51133 0.27695 0.51183 0.28482 0.51167 0.26352 0.51286 0.29825 0.51666 0.26975 0.50578 0.22834 0.49078 0.19520 0.51656 0.25403 0.51572 0.25645 0.51668 0.25023 0.51224 0.22641 0.51678 0.26799 0.51658 0.26699 0.51830 0.24675 0.51806 0.24642 0.51094 0.25719 0.51103 0.25743 0.51347 0.27037 0.51098 0.25534 0.51350 0.27127 0.51100 0.25528 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N 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 H H -0.364524 -0.476449 -0.151849 -0.306871 0.178963 0.146519 -0.471155 -0.437047 0.164242 0.196998 0.484290 -0.425235 -0.373542 -0.525383 -0.375014 -0.256405 -0.226196 -0.360353 -0.360213 0.395132 -0.646950 -0.647247 0.211719 0.203355 0.224817 0.188887 0.213594 0.265884 0.314027 0.229402 0.227834 0.233097 0.261356 0.215225 0.216423 0.234953 0.235521 0.231863 0.231542 0.216156 0.233685 0.215232 0.233716 0.00000 -1.96801646e+00 1.33581458e-01 -2.99035461e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0022 0.3395 -0.7601 5.0710 -111.4359 -120.2745 -126.3900 -12.3822 0.9421 -0.5833 7.9309 -0.9077 -7.0233 -12.3822 0.9421 -0.5833 -130.8306 -9.5209 -0.2862 20.0328 51.2934 36.5108 -23.2382 0.5232 -9.1031 -9.1315 -8101.0848 -2102.7894 -723.2351 -250.8054 46.0920 140.5958 -44.5326 -44.6725 -18.7894 -1794.6591 -1607.1997 -517.1330 15.0548 -18.7912 -6.2738 0 -899.6565358 4.645E-9 2.566E-5 5.8964618,-0.6748463,-5.2216155,-9.2058513,0.7004255,-0.4336452 C01 [X(C19H21N3)] -1.9680165 0.1335815 -0.2990355 @ -0.000004114 -0.000038283 -0.000009779 -0.000017326 0.000021948 0.000057114 0.000011280 -0.000005425 0.000015898 -0.000099309 0.000050106 0.000012344 0.000051276 -0.000012713 -0.000014619 0.000017490 0.000014500 -0.000035851 -0.000007528 -0.000006157 0.000011211 -0.000005515 0.000019483 0.000003334 0.000010663 -0.000020129 0.000072663 0.000013927 0.000046150 -0.000064169 0.000081123 -0.000034273 -0.000061477 -0.000053232 -0.000030756 0.000005997 -0.000039502 -0.000041380 -0.000018147 -0.000028481 0.000001024 0.000027959 -0.000026701 0.000013753 0.000007535 -0.000002772 0.000065412 -0.000019484 0.000057147 -0.000024949 0.000039040 0.000042824 0.000012007 -0.000002163 0.000061054 -0.000001724 -0.000011447 -0.000074798 -0.000000017 0.000004264 0.000000469 -0.000003418 0.000001925 -0.000018562 -0.000019631 -0.000009667 0.000014838 -0.000007511 -0.000002558 -0.000005930 -0.000008903 -0.000016326 0.000011307 0.000008695 -0.000004107 -0.000000943 0.000001643 -0.000009852 0.000004900 -0.000003968 -0.000004586 0.000001109 0.000002513 0.000003742 -0.000002640 -0.000008049 -0.000000350 0.000011032 0.000003950 -0.000002588 0.000011182 0.000009734 0.000008931 -0.000002334 0.000012244 -0.000005726 -0.000006940 0.000006699 0.000009852 0.000000380 -0.000017668 0.000007101 -0.000016997 0.000007414 0.000000020 -0.000015124 -0.000010198 -0.000007896 -0.000012103 -0.000016725 0.000009446 -0.000006600 0.000005962 -0.000004804 0.000013211 0.000001014 -0.000015601 0.000004573 -0.000000051 -0.000001699 0.000004690 0.000004660 0.000003147 0.000008850 -0.000001835 0.000002802 0.000014128 0.000004850 0.000018569 270.22339999999986 AuxInfo=1/0/N:21,22,16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:43NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s3s18s19;s3;s3;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000201166 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 270.22339999999986 0 1 AuxInfo=1/0/N:21,22,16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:43NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s3s18s19;s3;s3;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22890.inp" -scrdir="/scratch/" chk=000201166-Freq.chk nprocshared=4 mem=7GB #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 000201166 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 14 14 14 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 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000040 0.041157 0.012076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.245120e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.0186941725 262 612 262 78 78 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:21,22,16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:43NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s3s18s19;s3;s3;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.739954 0.000000 6.515142 6.429869 0.000000 1.488209 2.577096 5.810393 0.000000 2.401698 1.402549 6.533216 1.514424 0.000000 2.789804 2.286628 7.731349 2.591831 1.392445 0.000000 2.489438 3.722116 8.429354 3.077540 2.534097 1.509078 0.000000 1.484158 4.166849 7.972199 2.500041 2.782350 2.488999 1.550278 0.000000 4.204409 2.291663 8.337665 3.761538 2.284935 1.450277 2.697004 3.901922 0.000000 4.630521 1.401091 7.588794 3.738286 2.281398 2.328546 3.816752 4.708672 1.445136 0.000000 2.490026 3.061353 4.282057 1.528694 2.539962 3.771159 4.376612 3.838262 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3.345769 1.792884 1.786660 0.000000 C19H21N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:21,22,16,17,12,13,14,15,18,19,7,8,11,20,9,6,10,4,5,1,2,3/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:43NNNCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s5;s6;s1s7;s6;s2s9;s4;s9;s10;s11;s11;s12;s13s16;s14;s15;s3s18s19;s3;s3;s4;s7;s7;s8;s8;s1;s2;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5103839 0.1422463 0.1224425 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= 15225 NPrTT= 77553 LenC2= 12984 LenP2D= 40975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.11D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 254 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -899.321507813134 -899.416971060050 -0.095463246915 -899.601228303834 -0.184257243784 -899.231688962285 0.369539341549 -899.615534598902 -0.383845636617 -899.656011615798 -0.040477016895 -899.656488714137 -0.000477098340 -899.656523458638 -0.000034744501 -899.656528087572 -0.000004628933 -899.656494539746 0.000033547825 -899.656494879234 -0.000000339488 -899.656494977739 -0.000000098505 -899.656495357072 -0.000000379333 -899.656495384611 -0.000000027539 -899.656495385423 -0.000000000811 -899.656495385613 -0.000000000191 -899.656495385635 -0.000000000021 -899.656495386 17 8.949901944800e+02 -5.444764895054e+03 1.973099511016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630119. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 6.10D+02 9.38D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 1.48D+02 1.73D+00. 129 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 6.05D-01 8.17D-02. 129 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.90D-04 1.35D-03. 81 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 2.25D-08 1.27D-05. 7 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.06D-12 1.18D-07. 3 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 1.10D-15 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 607 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.261 -5.308 218.091 -19.392 4.148 166.969 531.132 -23.808 393.777 -63.297 13.880 336.299 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4281.900S Sat Nov 4 07:46:15 2017 -14.02441 -14.02104 -13.97581 -9.94183 -9.93540 -9.93156 -9.93078 -9.92147 -9.91859 -9.91462 -9.89908 -9.89544 -9.89421 -9.89287 -9.89226 -9.89086 -9.88720 -9.88698 -9.88568 -9.88532 -9.88205 -9.88044 -0.88265 -0.86593 -0.82326 -0.76195 -0.74629 -0.71016 -0.69483 -0.67610 -0.66068 -0.65447 -0.65320 -0.64499 -0.60593 -0.57614 -0.55153 -0.54064 -0.53513 -0.51967 -0.50162 -0.48097 -0.47409 -0.46530 -0.44709 -0.43641 -0.41497 -0.41431 -0.40829 -0.39868 -0.39573 -0.38971 -0.37971 -0.36939 -0.36863 -0.36574 -0.36566 -0.36198 -0.35454 -0.35213 -0.34563 -0.34051 -0.32584 -0.31852 -0.31590 -0.30618 -0.29745 -0.28873 -0.28389 -0.27558 -0.27360 -0.24521 -0.22567 -0.21810 -0.18326 -0.16577 -0.16164 -0.15757 -0.03212 -0.02498 -0.01544 0.00368 0.04143 0.06924 0.07046 0.07711 0.08274 0.09372 0.10100 0.10271 0.10944 0.11234 0.12051 0.12922 0.13115 0.13333 0.13969 0.14070 0.14391 0.14733 0.15381 0.15589 0.16143 0.16601 0.17259 0.18102 0.18125 0.18239 0.18660 0.19351 0.20421 0.21150 0.21438 0.21610 0.21823 0.22337 0.23160 0.23450 0.23831 0.24446 0.25465 0.26336 0.27647 0.28145 0.28599 0.29182 0.29978 0.30650 0.31011 0.31446 0.32393 0.32469 0.32561 0.33256 0.33585 0.34081 0.34646 0.35308 0.35579 0.36130 0.36652 0.36956 0.37218 0.37636 0.37781 0.38092 0.38835 0.39159 0.39924 0.40186 0.41006 0.41461 0.41674 0.42509 0.42813 0.43085 0.43756 0.44249 0.44483 0.45610 0.45920 0.46993 0.48098 0.48737 0.49490 0.50641 0.51799 0.52156 0.53729 0.55669 0.55962 0.57042 0.58853 0.59369 0.60820 0.61241 0.61812 0.63309 0.63546 0.63749 0.64494 0.64907 0.66492 0.67844 0.68983 0.71019 0.71982 0.74110 0.76146 0.76373 0.79366 0.81403 0.83103 0.84481 0.86095 0.87862 0.89688 0.90568 0.91559 0.92187 0.93237 0.94648 0.95112 0.96521 0.97041 0.98377 0.99172 1.00756 1.01532 1.02941 1.04971 1.05628 1.05868 1.09068 1.09662 1.09894 1.11295 1.12074 1.12977 1.13603 1.15310 1.15739 1.16758 1.17819 1.19335 1.20089 1.21486 1.22944 1.27496 1.31136 1.31456 1.32882 1.35468 1.42604 1.44452 1.47334 1.47779 1.55348 1.56573 1.61344 22.31174 22.39456 22.52226 22.52554 22.56835 22.57014 22.58631 22.59314 22.59715 22.61371 22.65109 22.67063 22.68578 22.70467 22.72164 22.76092 22.78188 22.80365 22.83936 31.52637 31.54991 31.55671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 N N N 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 H H -0.364431 -0.476456 -0.151810 -0.307001 0.179148 0.146549 -0.471248 -0.437108 0.164232 0.197074 0.484263 -0.425332 -0.373580 -0.525393 -0.374990 -0.256388 -0.226188 -0.360351 -0.360235 0.395122 -0.646981 -0.647208 0.211745 0.203352 0.224827 0.188912 0.213598 0.265885 0.314023 0.229395 0.227836 0.233084 0.261366 0.215215 0.216420 0.234948 0.235529 0.231868 0.231545 0.216157 0.233680 0.215211 0.233716 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 N N C C C C C C C C C C C C C C C C C C C -0.098546 -0.162433 -0.151810 -0.095256 0.179148 0.146549 -0.043070 -0.034598 0.164232 0.197074 0.484263 -0.195937 -0.145745 -0.292309 -0.113624 -0.041172 -0.009768 -0.125404 -0.124706 0.395122 0.032589 0.035400 0.00000 1.97356609e+00 -3.97739430e-02 -2.90494721e-01 3.19261246e+02 -5.30835548e+00 2.18090614e+02 -1.93919701e+01 4.14839802e+00 1.66969124e+02 -6.5090 -0.0007 -0.0003 0.0002 5.8630 7.6414 19.7868 29.1137 46.0955 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.7391 29.0970 46.0932 77.1313 79.1021 101.0782 123.2943 129.7157 174.6493 192.9807 205.4957 210.0333 244.1029 258.4118 278.7211 305.4002 330.8010 348.8870 402.1564 419.2879 425.8160 431.5708 470.8033 479.4914 508.1893 529.9913 533.1059 551.5483 563.2493 579.6885 593.5119 631.3709 635.4876 659.5619 719.3068 727.9930 738.1266 746.8118 760.2769 771.6009 808.0529 819.3810 830.2759 838.2421 849.0370 883.9976 910.5421 925.3162 941.2999 944.2191 962.1699 964.8327 975.2418 1000.1634 1009.9654 1014.7197 1056.8686 1057.5876 1108.3814 1110.2776 1110.6231 1124.6205 1136.7938 1150.6475 1164.5600 1167.3531 1186.0069 1191.0915 1217.4950 1221.7319 1231.6979 1242.1355 1260.9663 1263.8082 1287.3789 1306.7135 1308.7099 1335.4319 1351.6966 1358.1837 1371.6435 1388.1989 1404.7568 1424.7316 1433.9983 1437.1101 1442.7837 1457.9780 1458.8577 1464.1922 1469.9158 1474.8244 1475.8472 1480.2984 1494.0493 1507.1686 1527.5233 1567.4421 1579.0307 1595.6892 1631.7082 1632.1148 2798.1097 2866.4478 2933.8691 2942.8894 2967.7361 2997.1576 3001.7148 3017.6612 3042.3190 3092.6359 3102.6119 3105.7443 3118.4216 3126.4597 3139.3222 3140.4111 3158.5860 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