Gaussian 09 GINC-KIMIK2070 CBGUSER 000207674 EM64L-G09RevD.01 13-Nov-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 291.6696999999998 0 1 AuxInfo=1/0/N:21,22,14,20,19,16,15,18,13,5,8,11,12,4,10,17,6,9,7,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClNNC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2;s9;s4s10;s6;s7;s2;s9;s10;s1s12;s13s17;s15;s16s19;s3;s3;s5;s5;s8;s8;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28332.inp" -scrdir="/scratch/" chk=000207674.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 000207674 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 35 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 34.9688527 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 3 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 17 7 9 14 8 21 22 5 6 11 8 23 24 7 12 13 25 26 10 15 11 16 27 17 28 18 29 30 31 32 19 33 20 34 18 35 20 36 37 38 39 40 41 42 43 1.7268 1.4477 1.452 1.4875 1.5002 1.4939 1.4936 1.5086 1.4793 1.3454 1.5415 1.109 1.111 1.4206 1.4028 1.4074 1.1106 1.1125 1.4177 1.4049 1.4657 1.4041 1.0954 1.3946 1.0924 1.3951 1.0891 1.1007 1.1038 1.1047 1.3964 1.0876 1.3964 1.0901 1.3948 1.0897 1.3972 1.089 1.088 1.102 1.0994 1.1019 1.1017 1.0998 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 21 5 5 6 4 4 4 8 8 23 4 4 7 2 2 6 3 3 3 5 5 25 2 2 10 9 9 11 4 4 10 6 6 17 7 7 18 2 2 2 30 30 31 9 9 19 10 10 20 1 1 12 13 13 17 15 15 20 16 16 19 3 3 3 38 38 39 3 3 3 41 41 42 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 9 14 14 21 22 22 6 11 11 8 23 24 23 24 24 7 12 12 6 13 13 5 25 26 25 26 26 10 15 15 11 16 16 10 27 27 17 28 28 18 29 29 30 31 32 31 32 32 19 33 33 20 34 34 12 18 18 17 35 35 20 36 36 19 37 37 38 39 40 39 40 40 41 42 43 42 43 43 112.3942 115.6956 115.5906 110.5264 111.0664 110.1267 116.0862 119.9973 123.9165 110.4917 110.6715 111.442 110.4532 108.9446 104.6878 121.9224 119.4049 118.6639 117.7977 122.0051 120.1656 108.5383 113.4592 109.32 110.2246 108.813 106.3871 117.5841 122.3151 120.0627 122.1514 118.7442 119.0626 126.2465 119.8503 113.8992 119.9302 120.0405 120.029 120.6659 120.3995 118.9313 115.1784 108.6805 108.3878 108.6585 108.4815 107.1722 120.0793 120.6372 119.2827 120.9616 119.4109 119.6275 118.9583 119.0849 121.9565 118.5925 120.6503 120.7546 120.26 119.7019 120.0374 119.8891 119.9618 120.1491 108.9077 115.0162 108.9606 108.5163 106.8901 108.2504 108.881 114.9455 109.1351 108.3394 107.0404 108.2159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 7 7 14 14 7 7 7 9 9 9 21 21 21 22 22 22 8 8 8 22 22 22 8 8 8 21 21 21 6 6 6 11 11 11 5 5 11 11 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 12 12 4 4 7 7 2 2 6 6 2 2 15 15 2 2 10 10 9 9 16 16 9 9 11 11 6 6 28 28 7 7 29 29 9 9 33 33 10 10 34 34 1 1 12 12 15 15 36 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 7 9 9 9 9 14 14 14 14 14 14 8 8 8 8 8 8 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 8 8 8 8 8 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 6 13 6 13 10 15 10 15 30 31 32 30 31 32 5 25 26 5 25 26 38 39 40 38 39 40 41 42 43 41 42 43 8 23 24 8 23 24 7 12 7 12 10 27 10 27 3 25 26 3 25 26 3 25 26 2 13 2 13 17 28 17 28 18 29 18 29 11 16 11 16 19 33 19 33 4 27 4 27 20 34 20 34 1 18 1 18 17 35 17 35 20 36 20 36 19 37 19 37 13 35 13 35 16 37 16 37 -70.7345 111.3102 153.4824 -24.4729 70.2044 -112.0411 -153.9635 23.791 67.5041 -54.6445 -170.8009 -66.8597 170.9917 54.8353 -156.262 80.8499 -37.7077 81.193 -41.6951 -160.2527 61.7656 -60.2587 178.0231 -175.1418 62.8338 -58.8843 -175.4169 62.8585 -58.8983 61.8072 -59.9174 178.3257 68.1133 -54.5515 -170.6127 -111.818 125.5173 9.456 -138.0565 40.8508 41.8717 -139.2209 177.9543 -1.2713 -1.9713 178.8031 174.6887 -60.4901 55.8145 -62.5191 62.302 178.6067 51.9452 176.7663 -66.929 -0.7335 177.2611 -179.6486 -1.6541 -177.4581 2.3465 1.485 -178.7105 178.4201 -2.2413 0.5121 179.8507 0.449 178.074 -177.3583 0.2667 -177.5706 2.7786 0.1297 -179.5211 -39.3364 139.929 143.0459 -37.6887 -0.2269 179.7228 177.4727 -2.5776 179.6224 -0.1762 -0.1822 -179.9808 0.8017 -179.7805 -178.5465 0.8713 -0.5737 179.7352 179.0818 -0.6094 -0.2108 179.897 179.8396 -0.0526 179.2186 -0.1986 -0.9831 179.5997 0.6145 -179.4935 -179.6954 0.1966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 258 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= 15931 NPrTT= 79925 LenC2= 13986 LenP2D= 44034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.69D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00385 0.00454 0.00529 0.00561 0.00609 0.00950 0.01208 0.01473 0.01540 0.01655 0.01665 0.01778 0.01801 0.01941 0.02054 0.02064 0.02075 0.02081 0.02083 0.02096 0.02123 0.02127 0.02131 0.02139 0.02151 0.02155 0.02163 0.02324 0.02491 0.04055 0.04443 0.05380 0.05479 0.06783 0.06835 0.06860 0.07263 0.07291 0.07472 0.08955 0.09347 0.12621 0.12837 0.15300 0.15905 0.15990 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16024 0.16045 0.16070 0.16100 0.16155 0.17672 0.18674 0.19398 0.19853 0.20879 0.22000 0.22284 0.22584 0.22617 0.23509 0.23818 0.24411 0.24646 0.24886 0.24989 0.25635 0.26778 0.28732 0.28985 0.31747 0.32375 0.32500 0.32536 0.32726 0.32871 0.33165 0.33231 0.33265 0.33429 0.33488 0.33508 0.33540 0.33582 0.33648 0.33726 0.33745 0.34209 0.34416 0.34526 0.34764 0.34803 0.34883 0.34935 0.35013 0.35051 0.35157 0.36456 0.37104 0.38491 0.39637 0.40247 0.41367 0.43479 0.44161 0.44382 0.45385 0.45655 0.46195 0.46224 0.46461 0.49146 0.54636 RFO step: Lambda=-2.02014715D-07. 1 2 3 0.00162629 0.00000152 0.00000000 0.00000208 0.00000190 0.00000190 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 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 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 3.45440 2.71915 2.71731 2.78688 2.80268 2.79336 2.79242 2.88628 2.81605 2.59543 2.93227 2.09267 2.08665 2.71242 2.69014 2.68478 2.11641 2.09042 2.70456 2.68241 2.77735 2.68762 2.07782 2.65110 2.06390 2.66595 2.06673 2.10315 2.08458 2.08479 2.66888 2.06785 2.66389 2.07287 2.65285 2.06658 2.66882 2.07066 2.06899 2.08738 2.11670 2.08829 2.08735 2.11740 2.08526 2.08495 2.04343 2.04331 1.95143 1.97460 1.94547 2.05944 2.05995 2.16253 1.96542 1.93293 1.91582 1.91325 1.87906 1.85321 2.15349 2.07312 2.05630 2.12313 2.07442 2.08415 1.96360 1.94865 1.88204 1.91582 1.88405 1.86556 2.10178 2.09655 2.08266 2.15114 2.06662 2.06293 2.26793 2.02663 1.98710 2.11582 2.09132 2.07604 2.13161 2.08533 2.06625 2.00267 1.89948 1.89755 1.88437 1.88205 1.89533 2.11449 2.08973 2.07897 2.13020 2.06346 2.08945 2.07589 2.08497 2.12223 2.05609 2.11174 2.11534 2.09374 2.08818 2.10126 2.07860 2.10005 2.10443 1.91477 1.98055 1.91293 1.88538 1.88476 1.88284 1.90941 1.97258 1.93023 1.88645 1.87548 1.88670 -1.07823 2.12243 2.56694 -0.51558 1.03183 -2.18136 -2.61331 0.45669 1.34001 -0.77301 -2.83458 -1.31016 2.86000 0.79843 -2.83432 1.28567 -0.75866 1.23502 -0.92818 -2.97250 0.99319 -1.11736 3.05985 -3.06047 1.11217 -0.99380 -3.12247 1.05793 -1.06001 0.94373 -1.15906 3.00618 1.16205 -0.98724 -3.02797 -2.03141 2.10249 0.06176 -2.61168 0.50424 0.58508 -2.58219 -3.12933 -0.05145 -0.04292 3.03496 3.06908 -1.03282 0.99459 -1.05386 1.12742 -3.12835 0.95480 3.13609 -1.11968 0.02371 3.10590 -3.09245 -0.01025 -3.10991 0.02749 0.00744 -3.13834 3.08244 -0.06120 -0.00142 3.13813 0.00628 3.07070 -3.06429 0.00014 -3.07205 0.06703 -0.00127 3.13781 -0.55159 2.65255 2.66702 -0.41202 0.00648 -3.12218 3.07486 -0.05381 3.13454 0.00742 -0.00290 -3.13002 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0.00014 0.00007 0.00013 0.00003 0.00004 -0.00010 0.00018 0.00014 0.00025 -0.00007 -0.00015 0.00022 -0.00017 -0.00009 -0.00008 0.00002 -0.00005 -0.00009 0.00004 -0.00001 0.00003 -0.00005 -0.00014 -0.00001 0.00003 0.00002 0.00005 -0.00001 0.00002 0.00015 -0.00007 -0.00003 0.00006 -0.00001 0.00001 0.00001 0.00005 0.00003 0.00001 0.00000 0.00000 -0.00005 0.00016 -0.00007 -0.00007 0.00016 -0.00006 -0.00060 -0.00019 0.00008 -0.00030 -0.00014 -0.00018 0.00026 0.00005 -0.00029 -0.00011 0.00005 -0.00004 -0.00028 0.00013 0.00027 -0.00011 0.00012 -0.00002 -0.00011 0.00007 0.00002 -0.00010 -0.00030 -0.00008 0.00012 0.00021 0.00017 -0.00029 0.00023 0.00004 -0.00017 0.00000 0.00015 0.00002 -0.00028 0.00023 0.00008 0.00000 -0.00009 -0.00002 0.00015 -0.00013 -0.00002 -0.00001 0.00004 -0.00014 -0.00008 0.00023 -0.00005 0.00012 -0.00007 -0.00001 -0.00004 0.00005 0.00008 0.00006 -0.00014 0.00008 -0.00003 -0.00005 0.00004 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00011 -0.00018 -0.00011 0.00006 0.00023 -0.00010 -0.00003 -0.00012 -0.00003 0.00005 0.00022 -0.00006 -0.00117 -0.00064 0.00028 0.00081 0.00092 0.00056 -0.00060 -0.00096 -0.00099 -0.00078 -0.00107 0.00062 0.00083 0.00053 -0.00103 -0.00089 -0.00089 -0.00042 -0.00028 -0.00028 -0.00033 -0.00036 -0.00004 -0.00091 -0.00095 -0.00062 0.00063 0.00066 0.00086 0.00130 0.00134 0.00153 -0.00156 -0.00115 -0.00149 -0.00121 -0.00081 -0.00114 0.00059 0.00011 0.00021 -0.00028 0.00007 -0.00050 0.00046 -0.00011 0.00045 0.00008 0.00047 0.00023 -0.00014 0.00025 0.00047 0.00010 0.00049 0.00024 -0.00029 0.00072 0.00019 0.00016 0.00002 -0.00030 -0.00044 -0.00047 -0.00012 0.00005 0.00040 0.00013 -0.00012 0.00047 0.00023 0.00005 -0.00018 -0.00031 -0.00054 -0.00099 -0.00041 -0.00074 -0.00016 0.00005 0.00010 -0.00019 -0.00015 0.00012 0.00018 0.00026 0.00032 -0.00018 -0.00003 -0.00052 -0.00037 0.00011 0.00006 0.00034 0.00029 -0.00026 -0.00014 -0.00031 -0.00018 0.00012 -0.00003 0.00006 -0.00009 0.00018 0.00005 0.00022 0.00010 3.45453 2.71918 2.71735 2.78678 2.80285 2.79349 2.79267 2.88621 2.81590 2.59565 2.93210 2.09258 2.08658 2.71243 2.69009 2.68468 2.11645 2.09041 2.70459 2.68236 2.77721 2.68761 2.07785 2.65112 2.06395 2.66595 2.06675 2.10329 2.08451 2.08476 2.66893 2.06784 2.66390 2.07288 2.65290 2.06661 2.66882 2.07067 2.06900 2.08733 2.11685 2.08822 2.08728 2.11756 2.08520 2.08435 2.04325 2.04340 1.95113 1.97446 1.94530 2.05969 2.06001 2.16224 1.96532 1.93298 1.91579 1.91297 1.87919 1.85348 2.15337 2.07325 2.05628 2.12302 2.07448 2.08417 1.96351 1.94835 1.88197 1.91595 1.88426 1.86573 2.10150 2.09677 2.08270 2.15097 2.06662 2.06308 2.26795 2.02635 1.98733 2.11591 2.09132 2.07595 2.13158 2.08548 2.06612 2.00264 1.89947 1.89759 1.88422 1.88197 1.89556 2.11443 2.08985 2.07890 2.13020 2.06342 2.08950 2.07597 2.08503 2.12209 2.05617 2.11170 2.11530 2.09377 2.08815 2.10126 2.07858 2.10007 2.10442 1.91488 1.98037 1.91282 1.88544 1.88499 1.88274 1.90939 1.97246 1.93020 1.88650 1.87569 1.88663 -1.07940 2.12180 2.56721 -0.51477 1.03275 -2.18080 -2.61391 0.45573 1.33902 -0.77378 -2.83565 -1.30954 2.86083 0.79897 -2.83535 1.28478 -0.75954 1.23460 -0.92846 -2.97278 0.99286 -1.11772 3.05982 -3.06137 1.11123 -0.99442 -3.12185 1.05860 -1.05916 0.94503 -1.15772 3.00772 1.16049 -0.98839 -3.02946 -2.03261 2.10168 0.06062 -2.61109 0.50435 0.58529 -2.58246 -3.12926 -0.05195 -0.04246 3.03485 3.06953 -1.03274 0.99506 -1.05363 1.12728 -3.12810 0.95528 3.13619 -1.11919 0.02394 3.10561 -3.09173 -0.01007 -3.10976 0.02751 0.00714 -3.13878 3.08197 -0.06132 -0.00136 3.13853 0.00641 3.07059 -3.06381 0.00037 -3.07200 0.06685 -0.00158 3.13727 -0.55258 2.65214 2.66628 -0.41219 0.00654 -3.12208 3.07467 -0.05395 3.13466 0.00760 -0.00265 -3.12970 0.01571 -3.13185 -3.12420 0.01142 -0.00397 3.13384 3.14035 -0.00503 -0.01207 -3.13796 3.11636 -0.00953 3.13740 0.00179 -0.01880 3.12878 0.01061 3.13646 -3.12717 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000019 0.008890 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.642478e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 17 7 9 14 8 21 22 5 6 11 8 23 24 7 12 13 25 26 10 15 11 16 27 17 28 18 29 30 31 32 19 33 20 34 18 35 20 36 37 38 39 40 41 42 43 1.828 1.4389 1.4379 1.4748 1.4831 1.4782 1.4777 1.5274 1.4902 1.3734 1.5517 1.1074 1.1042 1.4353 1.4236 1.4207 1.12 1.1062 1.4312 1.4195 1.4697 1.4222 1.0995 1.4029 1.0922 1.4108 1.0937 1.1129 1.1031 1.1032 1.4123 1.0943 1.4097 1.0969 1.4038 1.0936 1.4123 1.0957 1.0949 1.1046 1.1201 1.1051 1.1046 1.1205 1.1035 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 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 7 7 9 8 8 21 5 5 6 4 4 4 8 8 23 4 4 7 2 2 6 3 3 3 5 5 25 2 2 10 9 9 11 4 4 10 6 6 17 7 7 18 2 2 2 30 30 31 9 9 19 10 10 20 1 1 12 13 13 17 15 15 20 16 16 19 3 3 3 38 38 39 3 3 3 41 41 42 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 9 14 14 21 22 22 6 11 11 8 23 24 23 24 24 7 12 12 6 13 13 5 25 26 25 26 26 10 15 15 11 16 16 10 27 27 17 28 28 18 29 29 30 31 32 31 32 32 19 33 33 20 34 34 12 18 18 17 35 35 20 36 36 19 37 37 38 39 40 39 40 40 41 42 43 42 43 43 119.4588 117.0802 117.0733 111.8088 113.1363 111.4674 117.9971 118.0267 123.9038 112.6105 110.7489 109.7686 109.6211 107.6624 106.1814 123.3857 118.7812 117.8175 121.6463 118.8553 119.4128 112.5062 111.6496 107.833 109.7687 107.9482 106.8885 120.4232 120.1233 119.3279 123.2514 118.4088 118.1974 129.9429 116.1172 113.8524 121.2278 119.8236 118.9482 122.132 119.4804 118.3875 114.7444 108.8324 108.7217 107.9662 107.8335 108.5943 121.1513 119.7326 119.1159 122.0517 118.2274 119.7168 118.94 119.4601 121.5947 117.8052 120.9936 121.2002 119.9622 119.644 120.3934 119.0949 120.3239 120.5751 109.708 113.4772 109.6029 108.0243 107.9886 107.8788 109.4013 113.0205 110.5939 108.0855 107.4569 108.0998 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 14 14 7 7 14 14 7 7 7 9 9 9 21 21 21 22 22 22 8 8 8 22 22 22 8 8 8 21 21 21 6 6 6 11 11 11 5 5 11 11 5 5 6 6 4 4 4 23 23 23 24 24 24 4 4 12 12 4 4 7 7 2 2 6 6 2 2 15 15 2 2 10 10 9 9 16 16 9 9 11 11 6 6 28 28 7 7 29 29 9 9 33 33 10 10 34 34 1 1 12 12 15 15 36 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 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 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 7 7 7 7 9 9 9 9 14 14 14 14 14 14 8 8 8 8 8 8 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 8 8 8 8 8 7 7 7 7 12 12 12 12 13 13 13 13 10 10 10 10 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 6 13 6 13 10 15 10 15 30 31 32 30 31 32 5 25 26 5 25 26 38 39 40 38 39 40 41 42 43 41 42 43 8 23 24 8 23 24 7 12 7 12 10 27 10 27 3 25 26 3 25 26 3 25 26 2 13 2 13 17 28 17 28 18 29 18 29 11 16 11 16 19 33 19 33 4 27 4 27 20 34 20 34 1 18 1 18 17 35 17 35 20 36 20 36 19 37 19 37 13 35 13 35 16 37 16 -61.7783 121.6066 147.0746 -29.5406 59.1194 -124.9825 -149.7315 26.1665 76.7769 -44.2901 -162.4094 -75.0668 163.8661 45.7469 -162.3945 73.6633 -43.4677 70.7616 -53.1807 -170.3117 56.9054 -64.0199 175.3167 -175.3518 63.7228 -56.9405 -178.9044 60.6151 -60.7341 54.0715 -66.4091 172.2417 66.5807 -56.5646 -173.4899 -116.391 120.4638 3.5385 -149.6382 28.8909 33.5224 -147.9484 -179.2976 -2.9481 -2.4591 173.8904 175.8454 -59.1761 56.9861 -60.3819 64.5965 -179.2413 54.7061 179.6846 -64.1532 1.3582 177.955 -177.1842 -0.5875 -178.1849 1.5752 0.4265 -179.8134 176.611 -3.5062 -0.0811 179.8016 0.3598 175.9383 -175.5707 0.0078 -176.0155 3.8405 -0.0726 179.7834 -31.6037 151.9801 152.809 -23.6072 0.3715 -178.8879 176.1765 -3.083 179.5959 0.4252 -0.1663 -179.337 0.9103 -179.4404 -178.9736 0.6756 -0.2336 179.5521 179.9095 -0.3048 -0.6766 -179.7839 178.5721 -0.5352 179.7527 0.1043 -1.0808 179.2708 0.5977 179.7027 -179.1863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.6696999999998 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7.240003 5.253856 3.775081 2.016540 3.611791 2.767573 4.068938 4.594100 0.000000 4.956280 2.672042 7.572871 4.747688 5.972249 3.456388 2.178047 6.159621 3.759231 4.868350 5.219250 3.891102 1.093667 2.550717 4.242150 6.064468 3.397341 2.157185 5.584017 6.378153 8.192192 7.984414 6.266704 6.862296 5.494214 6.163644 6.311169 4.982891 0.000000 7.022446 2.188042 8.180035 5.162173 6.534557 4.373013 2.967817 6.713010 2.954362 4.353870 5.118267 5.352735 2.924454 1.112938 2.931351 5.350325 5.306705 4.275813 4.295328 5.346860 8.664077 8.934091 7.135351 7.186438 6.310124 6.360464 6.104520 6.391952 2.234087 0.000000 6.510106 2.107610 6.866435 4.538789 5.653323 3.814450 2.645013 5.465081 3.387380 4.500037 4.781731 4.753856 2.801180 1.103111 3.965460 5.740601 4.824652 4.005206 5.341689 6.106037 7.153963 7.693315 6.340957 6.363630 4.989561 5.029394 5.708321 5.719072 2.529634 1.792447 0.000000 7.856649 2.106281 7.535191 4.808320 6.067592 4.501422 3.384511 6.126185 2.651558 3.831001 4.524561 5.735394 3.955726 1.103223 2.800964 4.776873 6.064615 5.328508 4.018635 4.874234 7.882248 8.533887 6.890524 6.524787 5.952606 5.517803 5.319602 6.638836 3.639282 1.791027 1.791664 0.000000 8.176045 2.700809 8.846929 5.314967 6.812613 4.958054 3.824152 7.390902 2.180139 3.453046 4.725008 6.144204 4.280805 2.563657 1.094259 3.897329 6.411433 5.628958 2.167018 3.431215 9.526016 9.666177 7.438239 7.198827 7.286121 7.011291 5.551086 7.056217 3.876749 2.255556 3.653284 2.510240 0.000000 8.668877 4.652244 7.052982 3.957536 4.829424 4.922522 5.200843 6.051416 3.438912 2.168338 2.656610 6.045775 6.477977 5.836467 3.899904 1.096915 7.154494 7.372902 3.428040 2.173343 8.104138 7.835045 5.369909 4.450272 6.643383 5.860467 2.383602 6.246804 6.957081 6.379829 6.623870 5.732277 4.994096 0.000000 2.943459 4.646115 7.552093 5.458322 6.269573 3.970070 3.468754 6.379119 5.704854 6.445651 6.369896 3.443417 2.185197 4.882778 6.421696 7.678315 2.181110 1.093589 7.659218 8.223192 8.237395 7.504266 6.162945 7.321131 5.478717 6.763298 7.407836 4.328709 2.494009 4.721912 4.573574 5.983558 6.224647 8.378232 0.000000 9.935942 4.647900 10.068691 6.431401 7.850082 6.503249 5.729049 8.718049 3.453223 3.946999 5.412888 7.727610 6.419362 4.892038 2.173966 3.431123 8.223669 7.668316 1.095748 2.181984 10.874750 10.923282 8.458911 7.932482 8.874920 8.327865 5.891489 8.456316 6.186860 4.739757 5.992009 4.574243 2.486727 4.340994 8.334800 0.000000 10.150273 5.382739 9.341495 5.928465 7.081221 6.499436 6.262284 8.195213 3.946776 3.465238 4.658826 7.696427 7.297672 6.161695 3.441740 2.178159 8.534314 8.388202 2.183187 1.094863 10.293665 10.168951 7.637569 6.850919 8.631019 7.883125 4.705539 8.136479 7.431953 6.369288 7.177384 5.873781 4.338850 2.506235 9.244005 2.523575 0.000000 7.873851 6.716101 2.122825 4.994687 4.007274 5.717296 6.519140 2.679876 7.329079 6.861382 5.625797 6.036014 7.442356 7.317097 8.631249 7.851095 7.025559 7.684211 9.423473 9.080260 1.104593 3.397387 4.648583 4.021523 3.225670 2.303887 5.464744 5.785125 8.197289 8.381044 6.854439 7.401505 9.162155 7.787440 8.563476 10.443412 9.882699 0.000000 6.817412 6.965954 2.181489 5.306660 4.301462 5.620786 6.445586 2.799961 7.823428 7.527537 6.281034 5.550873 7.078827 7.515986 9.173865 8.685489 6.287984 7.021256 10.131371 9.918440 1.120108 2.787991 4.635310 4.694469 2.752428 2.936186 6.359473 5.254129 7.875354 8.481655 6.881527 7.827527 9.593343 8.722216 7.764653 11.159075 10.809414 1.800121 0.000000 7.950880 8.029800 2.121861 5.908229 4.614168 6.573554 7.585078 3.405401 8.647019 8.075183 6.708127 6.543467 8.401829 8.748905 10.012959 9.039142 7.486176 8.373009 10.788866 10.352916 1.105076 2.669030 4.878548 4.620732 3.851054 3.575684 6.494232 6.029983 9.264640 9.765174 8.257990 8.961465 10.581480 8.859073 9.197552 11.845539 11.126241 1.787530 1.798849 0.000000 6.660648 8.121948 2.118499 5.533962 4.071556 6.081206 7.350813 3.417431 8.661720 7.972852 6.526159 5.646282 8.067229 9.100225 10.078201 8.905213 6.574305 7.744455 10.812733 10.285816 2.643269 1.104580 3.764692 4.205727 3.738547 4.210264 6.371587 4.819953 9.076864 9.998084 8.713316 9.529264 10.711953 8.643619 8.544736 11.904350 11.036302 3.642444 3.073228 2.388908 0.000000 5.033753 7.040441 2.175773 4.782211 3.588533 4.918394 6.094125 2.790395 7.788434 7.345929 6.005462 4.275579 6.597739 7.932330 9.198947 8.466220 4.997203 6.138886 10.100025 9.776547 2.802925 1.120478 3.224945 4.184409 2.561250 3.736504 6.160367 3.559575 7.596510 8.742966 7.455741 8.506543 9.703547 8.411999 6.863893 11.168920 10.640008 3.818676 2.685651 3.140270 1.801110 0.000000 5.451683 6.955406 2.132672 4.192506 2.790413 4.710783 6.085991 2.746835 7.386311 6.653577 5.235912 4.210263 6.831886 8.093694 8.789321 7.565936 5.255361 6.501569 9.481832 8.938706 3.401171 1.103474 2.157550 3.084565 3.059518 3.774795 5.182552 3.276186 7.892559 8.911784 7.852544 8.609204 9.461489 7.321291 7.363696 10.571945 9.687624 4.231677 3.823537 3.647986 1.780182 1.800380 0.000000 0.3033898 0.1733883 0.1284073 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= 260 261 261 261 261 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 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= 15931 NPrTT= 79925 LenC2= 13865 LenP2D= 43476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1304.54069959385 -1304.66203043716 -0.121330843303 -1304.87529221952 -0.213261782362 -1304.87302232073 0.002269898792 -1304.89349656227 -0.020474241547 -1304.89467172640 -0.001175164131 -1304.89475167483 -0.000079948424 -1304.89476543835 -0.000013763527 -1304.89483632225 -0.000070883892 -1304.89484352125 -0.000007199000 -1304.89483985696 0.000003664283 -1304.89484450049 -0.000004643523 -1304.89484460102 -0.000000100529 -1304.89484460211 -0.000000001090 -1304.89484460226 -0.000000000158 -1304.89484460230 -0.000000000036 -1304.89484460229 0.000000000010 -1304.89484460 17 1.299953211779e+03 -6.793682058671e+03 2.319807675791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.64268984e-01 7.93366224e-02 -9.07666637e-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 17 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 -0.029896430 0.023783729 0.027181691 0.009175885 0.013351709 -0.004498288 -0.005114340 0.013486749 -0.014217863 -0.017198530 0.005710150 0.002079075 0.000779216 -0.005168111 0.006923390 0.005392562 -0.004831039 0.000082411 0.002899484 -0.009336642 -0.006357064 -0.003536285 -0.012722944 0.003612646 -0.010816339 0.000198365 -0.005709713 -0.004814151 -0.001467390 0.002063903 0.019430978 -0.009476292 -0.005300401 -0.003616302 -0.001140599 0.002533710 0.005976933 -0.000448366 -0.005851295 -0.006705113 -0.011316848 -0.000245412 -0.001559513 0.005200490 -0.005421838 0.001812653 -0.005253172 0.003424349 0.014718731 -0.012917460 -0.012378058 0.000508474 0.007156792 -0.001965075 0.010392992 0.003110180 -0.000897275 0.007414067 -0.005707648 0.006776866 0.003281501 -0.011641773 0.010443518 0.005980288 -0.014151789 0.006799655 -0.001451915 0.000572195 -0.002530300 0.000777804 0.003612965 -0.004091047 -0.003142077 0.002867758 -0.000587967 -0.003035334 -0.000902899 0.003834044 -0.003553816 -0.001714382 0.003717342 -0.000734946 0.001044139 0.000499241 0.001539896 0.001126022 -0.002464126 0.003736722 0.005499415 0.000383544 -0.000190249 0.001307763 0.001511859 0.001011380 0.000795406 0.001580421 0.000480670 0.002932485 -0.003450489 -0.001802617 -0.003307281 0.002058712 -0.000701595 0.002982924 0.000149035 0.004440334 0.001401453 -0.000700939 0.003857448 -0.002230267 0.002379445 0.001814159 -0.000085420 -0.001296145 -0.001878842 0.009675506 -0.004781503 -0.002623445 -0.000517443 0.000369103 -0.001954918 -0.001137533 -0.000203901 -0.001066498 0.008573292 -0.006892749 -0.000028924 0.001085809 0.001437485 0.029896430 0.007170081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1304.90857399713 -1304.90858282038 -0.000008823254 -1304.90858320071 -0.000000380327 -1304.90862307470 -0.000039873987 -1304.90862885313 -0.000005778429 -1304.90862786697 0.000000986159 -1304.90862903488 -0.000001167912 -1304.90862905188 -0.000000016998 -1304.90862905208 -0.000000000202 -1304.90862905217 -0.000000000086 -1304.90862905221 -0.000000000043 -1304.90862905 11 1.299176216068e+03 -6.734052024442e+03 2.290321765991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698874 -14.026087 -13.986660 -9.962552 -9.955445 -9.949337 -9.930984 -9.928630 -9.920376 -9.920007 -9.917127 -9.916949 -9.915907 -9.915753 -9.908398 -9.907253 -9.906944 -9.906021 -9.905920 -9.905737 -9.903268 -9.898062 -9.177894 -7.003601 -6.989902 -6.989681 -0.877272 -0.832174 -0.806736 -0.777472 -0.764903 -0.737417 -0.698267 -0.685212 -0.682512 -0.667189 -0.648899 -0.632865 -0.616790 -0.593249 -0.577314 -0.552221 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 0.74383 1.22403 0.97459 1.01029 1.08664 0.92876 1.79069 1.79849 1.79842 0.22849 0.22770 0.22807 0.76708 0.86854 0.86361 0.74862 0.88304 0.90128 1.15912 0.83111 0.80597 0.77824 1.01158 1.11208 0.96017 0.16047 0.28594 0.13555 1.15940 0.83093 0.83299 0.73230 0.91633 1.15430 0.93602 0.08788 0.33777 0.08999 1.17440 0.81385 0.75042 0.41907 0.91937 0.88237 0.77038 -0.09970 -0.22974 0.19938 1.17426 0.81408 0.72106 0.70548 0.87176 0.91860 0.88581 0.14221 0.22570 0.14256 1.17435 0.81374 0.74987 0.50211 0.85918 0.90633 0.83572 -0.04299 -0.14546 0.07790 1.17440 0.81380 0.75864 0.39994 0.81901 0.91169 0.82911 0.06966 -0.07136 0.15087 1.17437 0.81417 0.73209 0.63114 0.82267 0.89805 0.89689 0.06123 0.20085 0.12316 1.17441 0.81382 0.76068 0.39326 0.88546 0.84254 0.83046 -0.05951 0.05860 0.13260 1.17434 0.81384 0.75502 0.42527 0.91532 0.85395 0.84174 -0.12130 -0.08778 0.06071 1.17438 0.81386 0.74729 0.60424 0.90997 0.92532 0.77624 0.07879 0.20867 0.28564 1.17433 0.81392 0.74783 0.55704 0.88870 0.90779 0.83331 0.20133 -0.01173 0.22360 1.17434 0.81401 0.74859 0.54552 0.88133 0.90634 0.84012 0.14478 0.03400 0.20966 1.17426 0.81435 0.73339 0.71822 0.94733 0.92672 0.80944 0.24002 0.20551 0.12620 1.17434 0.81403 0.74847 0.54105 0.90615 0.87596 0.84661 0.01542 0.18341 0.21528 1.17439 0.81401 0.75261 0.55705 0.91958 0.87417 0.81566 0.05760 0.21635 0.22201 1.17447 0.81393 0.74211 0.69027 0.79631 0.91081 0.83445 0.05672 -0.01722 0.16131 1.17437 0.81406 0.75055 0.55487 0.86100 0.94447 0.81412 0.07663 0.15111 0.13597 1.17441 0.81412 0.75394 0.54788 0.93601 0.85695 0.81033 0.13353 0.08041 0.14249 1.17438 0.81415 0.75083 0.53880 0.92398 0.86883 0.82167 0.07219 0.12121 0.18567 1.17431 0.81432 0.73450 0.68248 0.91755 0.92881 0.82451 0.21030 0.21128 0.12020 1.17429 0.81434 0.73359 0.69162 0.87974 0.91222 0.88341 0.16775 0.20332 0.16088 0.51592 0.27224 0.51269 0.25074 0.51193 0.28024 0.51568 0.25663 0.51637 0.25765 0.51428 0.22680 0.51614 0.24157 0.51286 0.28592 0.51140 0.23825 0.51115 0.23566 0.51722 0.24553 0.51657 0.24764 0.51182 0.23327 0.51606 0.25775 0.51612 0.25379 0.51382 0.25941 0.50898 0.30275 0.51328 0.26499 0.51318 0.26495 0.50785 0.30063 0.51566 0.25818 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 Cl 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 -0.072169 -0.240229 -0.077905 0.400189 -0.601521 0.269263 0.144247 -0.354610 0.167681 0.368899 -0.524393 -0.336119 -0.298685 -0.695449 -0.320705 -0.403434 -0.163153 -0.277146 -0.250075 -0.271711 -0.618262 -0.621163 0.211840 0.236573 0.207825 0.227688 0.225984 0.258927 0.242290 0.201220 0.250349 0.253191 0.237254 0.235787 0.254908 0.226190 0.230095 0.226768 0.188279 0.221736 0.221864 0.191521 0.226161 0.00000 5.60763987e-01 -1.09884862e-01 -8.68819070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4253 -0.2793 -2.2083 2.6431 -128.7441 -138.0635 -136.2334 7.2653 -0.7601 -9.8038 5.6029 -3.7165 -1.8864 7.2653 -0.7601 -9.8038 121.5057 -48.8245 -40.2375 69.9450 -48.1727 -19.7857 32.3058 -31.2597 -25.2893 -17.4938 -6540.7209 -3556.1038 -1095.2199 185.0247 185.3610 69.5722 -234.7072 133.3021 -168.6106 -1825.2911 -1354.9777 -784.1091 -122.4009 117.1865 56.4847 0 -1304.9086291 7.407E-9 3.936E-5 4.1656394,-2.7631544,-1.402485,5.4015725,-0.565118,-7.288882 C01[X(C19H21Cl1N2)] 0.560764 -0.1098849 -0.8688191 @ -0.000062348 0.000039276 0.000040915 -0.000016861 -0.000040108 -0.000068865 0.000005426 -0.000030837 0.000014584 -0.000185477 0.000074242 0.000017856 -0.000014654 -0.000062106 0.000035670 0.000024581 -0.000056043 0.000015786 0.000042268 0.000038426 0.000029931 0.000094311 0.000028975 0.000002457 0.000021462 0.000071076 0.000026052 -0.000075896 -0.000041078 0.000037017 0.000203946 0.000006238 -0.000057294 0.000025820 0.000019991 -0.000023456 0.000028729 -0.000065001 0.000008611 -0.000075594 -0.000063697 0.000016516 -0.000042317 0.000016391 -0.000005461 0.000015613 0.000009302 -0.000007982 0.000049826 -0.000049123 -0.000025023 0.000005623 0.000002512 -0.000009509 0.000006643 -0.000018201 0.000008108 0.000000536 -0.000004483 0.000004791 0.000031354 -0.000077524 -0.000036972 -0.000037830 -0.000045649 0.000082074 -0.000005617 -0.000010151 -0.000036689 0.000010776 0.000017738 -0.000022016 -0.000027025 0.000007788 0.000001546 -0.000008098 -0.000011783 -0.000007060 -0.000038249 -0.000005415 0.000010776 -0.000013637 0.000006131 -0.000006568 -0.000006180 0.000017438 -0.000011528 0.000020456 0.000040125 0.000000620 0.000015512 0.000018780 0.000020051 0.000016005 0.000013205 0.000012010 0.000010622 -0.000013756 -0.000004619 -0.000007771 -0.000006094 -0.000005606 0.000003261 0.000002977 0.000002873 -0.000002089 0.000000968 -0.000000358 -0.000001350 0.000002381 0.000002533 -0.000005783 0.000021541 -0.000003511 -0.000024507 0.000041859 -0.000013349 0.000006861 0.000030321 0.000004347 0.000015136 0.000011214 -0.000016308 -0.000011418 0.000042595 -0.000014396 0.000007931 0.000019561 -0.000018554 291.6696999999998 AuxInfo=1/0/N:21,22,14,20,19,16,15,18,13,5,8,11,12,4,10,17,6,9,7,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClNNC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2;s9;s4s10;s6;s7;s2;s9;s10;s1s12;s13s17;s15;s16s19;s3;s3;s5;s5;s8;s8;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000207674 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.6696999999998 0 1 AuxInfo=1/0/N:21,22,14,20,19,16,15,18,13,5,8,11,12,4,10,17,6,9,7,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClNNC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2;s9;s4s10;s6;s7;s2;s9;s10;s1s12;s13s17;s15;s16s19;s3;s3;s5;s5;s8;s8;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28983.inp" -scrdir="/scratch/" chk=000207674-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 000207674 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 35 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 34.9688527 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 3 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| 0.000234 0.000060 0.137376 0.026403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.043018e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1839.6454565652 270 624 270 83 83 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 0 291.6696999999998 AuxInfo=1/0/N:21,22,14,20,19,16,15,18,13,5,8,11,12,4,10,17,6,9,7,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClNNC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2;s9;s4s10;s6;s7;s2;s9;s10;s1s12;s13s17;s15;s16s19;s3;s3;s5;s5;s8;s8;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.086443 0.000000 6.338691 6.283150 0.000000 5.287516 3.010520 3.878741 0.000000 5.438274 4.424927 2.523722 1.527353 0.000000 4.133898 2.509572 4.588023 1.490186 2.586567 0.000000 4.649434 1.438911 5.733776 2.575826 3.876390 1.435350 0.000000 5.599192 4.804130 1.483112 2.561811 1.551687 3.202624 4.276779 0.000000 6.956201 1.437939 6.822381 3.198514 4.683606 3.165277 2.484605 5.399510 0.000000 7.123679 2.490023 6.196285 2.576496 3.916002 3.150588 3.121594 4.900675 1.431192 0.000000 6.505309 2.965233 4.786350 1.373442 2.488076 2.527901 3.120384 3.568535 2.552460 1.469712 0.000000 2.791337 3.783569 4.587893 2.507969 2.965796 1.423558 2.448221 3.450673 4.504619 4.466076 3.731042 0.000000 4.102425 2.462127 6.634787 3.857253 5.001305 2.466091 1.420722 5.244707 3.573173 4.421015 4.515838 2.797488 0.000000 6.834419 1.474752 7.211035 4.364660 5.667330 3.756277 2.485441 5.757318 2.484524 3.752018 4.332763 4.872004 2.871697 0.000000 8.014357 2.476143 8.225068 4.599690 6.083127 4.489415 3.606791 6.806303 1.419472 2.460352 3.830619 5.753902 4.376016 2.880753 0.000000 8.305401 3.773537 7.198772 3.764250 4.914549 4.475567 4.477089 6.030782 2.451090 1.422228 2.481559 5.702205 5.698878 4.877941 2.803129 0.000000 1.827990 4.258658 5.685643 3.808491 4.339140 2.462809 2.821576 4.603430 5.162065 5.433877 4.944128 1.402902 2.410108 5.057815 6.238379 6.682368 0.000000 2.799369 3.772586 6.634046 4.364997 5.213954 2.876505 2.478057 5.402813 4.815093 5.447660 5.292217 2.449993 1.410762 4.245905 5.680487 6.712903 1.403826 0.000000 9.072852 3.775408 8.989090 5.348923 6.757013 5.496432 4.830864 7.647663 2.466498 2.851335 4.317530 6.751044 5.668436 4.260622 1.412309 2.432657 7.346262 6.903030 0.000000 9.205540 4.288169 8.539819 5.014462 6.264877 5.495047 5.189095 7.318379 2.851951 2.477460 3.794807 6.732120 6.235760 5.100740 2.445698 1.409669 7.542875 7.357530 1.412277 0.000000 7.216780 6.958351 1.478181 4.986105 3.819142 5.587575 6.531884 2.452260 7.631094 7.147168 5.824325 5.646452 7.352876 7.650673 8.993798 8.187719 6.588367 7.393940 9.825948 9.470663 0.000000 5.753269 7.064051 1.477684 4.514910 3.111430 4.985829 6.254799 2.470910 7.637307 7.011183 5.590377 4.559572 6.969262 8.060175 9.056309 8.013124 5.521769 6.673291 9.835642 9.373390 2.442814 0.000000 4.859008 5.079362 2.785510 2.181180 1.107393 2.856988 4.279133 2.188167 5.342915 4.578381 3.224080 2.728713 5.219282 6.367990 6.719688 5.512380 4.062303 5.159830 7.374234 6.855398 4.216259 2.805718 0.000000 6.477826 5.021588 2.709743 2.166315 1.104210 3.505694 4.708007 2.160260 5.025995 4.013118 2.553005 4.010214 5.938180 6.280180 6.361849 4.754653 5.402109 6.251462 6.840777 6.153351 3.973536 3.445184 1.768370 0.000000 4.749695 4.599963 2.163219 2.813309 2.199449 2.889015 3.852863 1.119955 5.445920 5.206702 4.024588 2.877674 4.574268 5.429761 6.837929 6.472005 3.804085 4.574995 7.832891 7.680237 2.853702 2.714720 2.560547 3.093250 0.000000 6.404405 4.516688 2.104320 2.761870 2.165481 3.512250 4.310517 1.106202 5.097577 4.665936 3.456225 4.104651 5.377267 5.321357 6.448156 5.781056 5.212364 5.781650 7.284967 7.004053 2.552736 3.398287 3.085192 2.492239 1.788242 0.000000 7.302782 3.982462 4.682235 2.103542 2.600999 3.487373 4.201470 3.715695 3.442946 2.162406 1.099537 4.553187 5.598855 5.274109 4.583655 2.638496 5.854417 6.321297 4.820250 4.026366 5.725804 5.557888 3.362945 2.181401 4.429234 3.554396 0.000000 2.888786 4.682953 4.056515 2.708221 2.618753 2.183076 3.444770 3.192197 5.261489 4.959165 3.982909 1.092168 3.889362 5.845467 6.560439 6.089782 2.155039 3.426592 7.441269 7.240003 5.253856 3.775081 2.016541 3.611791 2.767573 4.068938 4.594100 0.000000 4.956280 2.672041 7.572870 4.747688 5.972248 3.456388 2.178046 6.159620 3.759231 4.868350 5.219250 3.891102 1.093668 2.550716 4.242149 6.064468 3.397340 2.157186 5.584017 6.378153 8.192191 7.984414 6.266703 6.862296 5.494214 6.163645 6.311169 4.982891 0.000000 7.022446 2.188043 8.180034 5.162173 6.534557 4.373013 2.967816 6.713009 2.954362 4.353870 5.118268 5.352735 2.924455 1.112938 2.931351 5.350325 5.306705 4.275813 4.295329 5.346861 8.664077 8.934092 7.135351 7.186438 6.310125 6.360465 6.104520 6.391952 2.234087 0.000000 6.510107 2.107610 6.866435 4.538789 5.653323 3.814450 2.645013 5.465081 3.387379 4.500036 4.781731 4.753856 2.801180 1.103111 3.965460 5.740600 4.824652 4.005207 5.341689 6.106037 7.153962 7.693315 6.340956 6.363629 4.989562 5.029395 5.708321 5.719072 2.529634 1.792447 0.000000 7.856649 2.106282 7.535190 4.808320 6.067592 4.501422 3.384511 6.126185 2.651557 3.831001 4.524561 5.735394 3.955726 1.103223 2.800963 4.776873 6.064615 5.328508 4.018635 4.874234 7.882248 8.533887 6.890524 6.524787 5.952607 5.517804 5.319602 6.638836 3.639282 1.791026 1.791663 0.000000 8.176045 2.700809 8.846929 5.314966 6.812613 4.958053 3.824152 7.390901 2.180138 3.453046 4.725008 6.144203 4.280805 2.563657 1.094259 3.897329 6.411433 5.628958 2.167018 3.431216 9.526015 9.666177 7.438238 7.198826 7.286121 7.011291 5.551085 7.056217 3.876749 2.255557 3.653283 2.510239 0.000000 8.668877 4.652244 7.052982 3.957536 4.829424 4.922521 5.200844 6.051416 3.438912 2.168338 2.656609 6.045775 6.477978 5.836467 3.899905 1.096916 7.154494 7.372902 3.428041 2.173344 8.104137 7.835045 5.369909 4.450272 6.643383 5.860467 2.383602 6.246805 6.957082 6.379830 6.623870 5.732278 4.994096 0.000000 2.943459 4.646115 7.552092 5.458322 6.269573 3.970070 3.468754 6.379119 5.704854 6.445650 6.369896 3.443417 2.185197 4.882778 6.421696 7.678315 2.181109 1.093589 7.659218 8.223193 8.237394 7.504267 6.162945 7.321131 5.478717 6.763298 7.407836 4.328708 2.494009 4.721912 4.573575 5.983558 6.224647 8.378233 0.000000 9.935941 4.647900 10.068690 6.431401 7.850081 6.503248 5.729049 8.718048 3.453223 3.946998 5.412887 7.727609 6.419362 4.892038 2.173967 3.431122 8.223668 7.668316 1.095748 2.181984 10.874749 10.923282 8.458910 7.932481 8.874920 8.327865 5.891488 8.456316 6.186859 4.739758 5.992008 4.574243 2.486727 4.340994 8.334800 0.000000 10.150273 5.382740 9.341496 5.928466 7.081222 6.499436 6.262284 8.195213 3.946777 3.465239 4.658827 7.696427 7.297672 6.161695 3.441741 2.178159 8.534314 8.388202 2.183187 1.094864 10.293665 10.168951 7.637569 6.850920 8.631020 7.883126 4.705539 8.136479 7.431953 6.369289 7.177384 5.873781 4.338851 2.506235 9.244005 2.523575 0.000000 7.873851 6.716102 2.122825 4.994687 4.007274 5.717297 6.519141 2.679877 7.329079 6.861382 5.625798 6.036014 7.442356 7.317097 8.631249 7.851096 7.025559 7.684211 9.423473 9.080261 1.104593 3.397387 4.648583 4.021524 3.225670 2.303887 5.464745 5.785125 8.197289 8.381045 6.854440 7.401506 9.162156 7.787440 8.563476 10.443412 9.882700 0.000000 6.817411 6.965954 2.181489 5.306660 4.301463 5.620786 6.445587 2.799962 7.823428 7.527538 6.281034 5.550873 7.078827 7.515986 9.173865 8.685490 6.287984 7.021256 10.131371 9.918440 1.120109 2.787991 4.635310 4.694469 2.752428 2.936186 6.359474 5.254130 7.875354 8.481656 6.881527 7.827528 9.593343 8.722216 7.764653 11.159075 10.809415 1.800121 0.000000 7.950879 8.029800 2.121861 5.908229 4.614168 6.573553 7.585078 3.405401 8.647019 8.075183 6.708127 6.543466 8.401828 8.748905 10.012958 9.039142 7.486176 8.373008 10.788866 10.352916 1.105076 2.669029 4.878547 4.620732 3.851053 3.575683 6.494232 6.029983 9.264639 9.765173 8.257990 8.961465 10.581479 8.859072 9.197552 11.845538 11.126241 1.787530 1.798849 0.000000 6.660647 8.121947 2.118499 5.533962 4.071556 6.081206 7.350813 3.417431 8.661720 7.972851 6.526159 5.646281 8.067228 9.100225 10.078201 8.905212 6.574304 7.744454 10.812733 10.285816 2.643269 1.104579 3.764692 4.205726 3.738546 4.210263 6.371587 4.819952 9.076863 9.998084 8.713316 9.529264 10.711953 8.643619 8.544736 11.904350 11.036302 3.642444 3.073228 2.388908 0.000000 5.033752 7.040440 2.175773 4.782211 3.588532 4.918394 6.094125 2.790395 7.788434 7.345929 6.005462 4.275579 6.597738 7.932330 9.198947 8.466220 4.997204 6.138885 10.100024 9.776547 2.802924 1.120478 3.224945 4.184409 2.561250 3.736503 6.160367 3.559575 7.596510 8.742966 7.455741 8.506543 9.703546 8.411999 6.863893 11.168919 10.640008 3.818676 2.685651 3.140270 1.801110 0.000000 5.451682 6.955405 2.132673 4.192507 2.790413 4.710783 6.085991 2.746836 7.386311 6.653577 5.235913 4.210263 6.831885 8.093694 8.789321 7.565936 5.255361 6.501568 9.481832 8.938706 3.401171 1.103475 2.157550 3.084565 3.059518 3.774795 5.182552 3.276186 7.892559 8.911784 7.852544 8.609204 9.461489 7.321291 7.363696 10.571944 9.687624 4.231677 3.823538 3.647987 1.780181 1.800381 0.000000 C19H21ClN2 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 0 291.6696999999998 AuxInfo=1/0/N:21,22,14,20,19,16,15,18,13,5,8,11,12,4,10,17,6,9,7,1,3,2/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:43ClNNC3CC3C3CC3C3C3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s6;s3s5;s2;s9;s4s10;s6;s7;s2;s9;s10;s1s12;s13s17;s15;s16s19;s3;s3;s5;s5;s8;s8;s11;s12;s13;s14;s14;s14;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3033899 0.1733883 0.1284073 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= 15931 NPrTT= 79925 LenC2= 13865 LenP2D= 43476. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.56D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1304.57555167786 -1304.68196820834 -0.106416530479 -1304.87720630404 -0.195238095702 -1304.87220278845 0.005003515591 -1304.90381068567 -0.031607897221 -1304.90838499585 -0.004574310185 -1304.90850572887 -0.000120733011 -1304.90853191441 -0.000026185545 -1304.90853469053 -0.000002776121 -1304.90863096187 -0.000096271336 -1304.90863907414 -0.000008112268 -1304.90863661565 0.000002458490 -1304.90863947299 -0.000002857346 -1304.90863953993 -0.000000066944 -1304.90863954101 -0.000000001073 -1304.90863954105 -0.000000000040 -1304.90863954109 -0.000000000039 -1304.90863954108 0.000000000010 -1304.90863954 18 1.299176065161e+03 -6.734052067409e+03 2.290321906142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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= 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= 402652480 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= 780000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 8.00D+02 1.64D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.46D+02 1.81D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 9.01D-01 1.27D-01. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 5.47D-04 1.95D-03. 80 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 5.00D-08 1.22D-05. 9 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 7.40D-12 1.60D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 4.37D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 608 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.883 37.403 235.369 -7.965 28.656 164.898 605.303 92.006 450.676 -32.695 86.199 304.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6823.500S 2017-11-13T10:39:21.000+01:00 -100.69887 -14.02610 -13.98666 -9.96256 -9.95545 -9.94933 -9.93099 -9.92863 -9.92038 -9.92002 -9.91713 -9.91695 -9.91590 -9.91575 -9.90839 -9.90726 -9.90694 -9.90602 -9.90591 -9.90575 -9.90326 -9.89806 -9.17789 -7.00360 -6.98990 -6.98968 -0.87727 -0.83217 -0.80674 -0.77747 -0.76490 -0.73742 -0.69826 -0.68521 -0.68251 -0.66719 -0.64890 -0.63287 -0.61679 -0.59325 -0.57731 -0.55222 -0.54376 -0.52515 -0.51656 -0.50621 -0.46350 -0.45961 -0.44600 -0.42846 -0.42424 -0.42035 -0.41762 -0.40779 -0.40234 -0.40041 -0.39292 -0.39145 -0.37841 -0.36667 -0.36132 -0.35669 -0.35267 -0.34879 -0.34190 -0.33945 -0.32878 -0.32422 -0.32198 -0.32020 -0.31376 -0.30916 -0.29819 -0.29386 -0.28880 -0.26582 -0.26246 -0.25304 -0.23909 -0.22082 -0.20374 -0.16664 -0.15667 -0.07811 -0.04535 -0.03745 -0.02866 -0.01241 0.01900 0.06875 0.07252 0.08113 0.08711 0.09098 0.09904 0.10223 0.10839 0.11036 0.11771 0.12490 0.12789 0.13166 0.13469 0.14148 0.14507 0.14786 0.15569 0.15757 0.16109 0.16960 0.17127 0.17509 0.17958 0.18947 0.19199 0.19379 0.19878 0.20341 0.21892 0.22234 0.22794 0.23033 0.23556 0.23955 0.24703 0.25256 0.25851 0.26157 0.26984 0.27867 0.28384 0.28861 0.29153 0.29694 0.30568 0.30849 0.31319 0.31793 0.32361 0.32849 0.33407 0.33853 0.34337 0.34767 0.35330 0.35811 0.36537 0.36793 0.36902 0.37302 0.37470 0.38048 0.38425 0.39063 0.40018 0.40136 0.40750 0.41161 0.41746 0.42338 0.42563 0.42767 0.43078 0.44263 0.44840 0.46275 0.47042 0.48366 0.48818 0.49674 0.50377 0.51126 0.53319 0.53734 0.55131 0.55809 0.56673 0.58110 0.58787 0.59419 0.61173 0.61795 0.62613 0.63389 0.63802 0.65491 0.65915 0.67144 0.67511 0.69855 0.70078 0.71876 0.74761 0.75723 0.76578 0.77862 0.79597 0.82681 0.85157 0.85597 0.86877 0.87114 0.89793 0.92103 0.92653 0.93160 0.94807 0.95845 0.96825 0.97903 0.98588 0.99475 1.00747 1.01409 1.03332 1.04095 1.05373 1.06156 1.07376 1.08039 1.08582 1.09912 1.12484 1.13356 1.14071 1.14542 1.15097 1.17225 1.18912 1.20187 1.22275 1.25214 1.26154 1.27081 1.27495 1.29250 1.33476 1.35398 1.39424 1.42732 1.44640 1.47405 1.55204 1.57002 5.88009 5.91228 5.91695 8.82755 22.28062 22.41227 22.50322 22.52898 22.54335 22.57350 22.58021 22.58409 22.59834 22.61636 22.61891 22.66475 22.68084 22.68776 22.69837 22.72223 22.77601 22.78618 22.79396 31.53415 31.57294 217.73165 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 Cl 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 -0.072207 -0.240246 -0.077983 0.400049 -0.601455 0.269093 0.144062 -0.354492 0.167857 0.368966 -0.524363 -0.336143 -0.298572 -0.695588 -0.320740 -0.403423 -0.163056 -0.277072 -0.250112 -0.271696 -0.618158 -0.621080 0.211835 0.236545 0.207779 0.227666 0.226007 0.258988 0.242311 0.201244 0.250380 0.253205 0.237210 0.235798 0.254890 0.226207 0.230097 0.226742 0.188253 0.221716 0.221841 0.191501 0.226143 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 Cl N N C C C C C C C C C C C C C C C C C C C -0.072207 -0.240246 -0.077983 0.400049 -0.153075 0.269093 0.144062 0.080953 0.167857 0.368966 -0.298356 -0.077155 -0.056262 0.009242 -0.083531 -0.167624 -0.163056 -0.022182 -0.023905 -0.041599 0.018552 0.018405 0.00000 -6.13778833e-01 -1.92456898e-01 8.17277240e-01 3.33883473e+02 3.74029146e+01 2.35368981e+02 -7.96537604e+00 2.86562916e+01 1.64898190e+02 -8.6966 -2.7527 -0.0015 -0.0014 0.0003 4.0711 21.9485 25.6950 33.6970 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 21.3820 25.5834 33.6577 48.4210 75.8655 101.0583 104.9293 142.8055 154.0019 162.4366 202.2860 203.8154 209.0372 237.6039 265.7861 284.4588 311.6831 313.8271 325.8500 351.4923 358.6320 362.6411 378.4560 400.0948 412.7400 441.3699 455.2979 481.2124 486.6118 539.7816 547.8380 561.7735 580.3451 624.2585 637.4338 663.5531 691.2595 733.2356 736.6900 757.6445 780.1833 803.1174 808.0009 820.8013 828.2667 853.0656 875.5774 882.3546 891.1472 933.2816 940.8046 975.9168 1015.4313 1017.4629 1031.9165 1041.0776 1051.5378 1056.6897 1062.7704 1089.7536 1098.0509 1109.7099 1120.6714 1128.9686 1133.3430 1146.7613 1158.7703 1174.9670 1211.7470 1230.2881 1240.2963 1243.3268 1255.5482 1262.3990 1272.2387 1286.0157 1304.0832 1309.7255 1357.3651 1363.7443 1367.0870 1382.6344 1401.7111 1417.6133 1434.8704 1440.9051 1442.8021 1461.4111 1462.7326 1467.9646 1468.4942 1475.8052 1476.7644 1482.4454 1488.7884 1493.4210 1502.4912 1563.5847 1582.3713 1588.3737 1600.2199 1642.3030 2847.5459 2851.5542 2867.6703 2916.3808 2985.5840 3018.3101 3023.5812 3028.3054 3039.0962 3058.8043 3076.7687 3082.7446 3090.6986 3097.2736 3120.2829 3132.2262 3152.3962 3152.9550 3166.1711 3173.4871 3176.6645 2.8860 4.1481 4.6456 4.7352 4.1079 2.2315 4.5473 3.6371 4.3995 4.7032 2.8853 1.7284 2.0360 1.2603 3.3400 5.7894 2.1765 1.9674 1.7057 3.3497 4.0388 3.3879 3.9770 3.7540 2.9736 3.7235 3.0882 4.4793 3.6729 3.8053 3.8851 3.6727 4.3575 5.4928 5.7577 5.5503 5.4902 3.1510 3.1504 1.4152 1.5320 3.1388 1.4730 3.4033 4.1353 1.4045 1.7684 2.2961 1.9096 1.3458 1.4265 1.3274 2.8883 2.4920 1.6653 4.0116 2.2610 2.5217 2.6506 1.3012 2.1801 1.4158 1.6554 1.5345 1.4980 1.4501 1.6431 1.0645 2.3828 2.0780 1.8427 2.9717 1.7305 2.0898 1.7051 1.3640 1.4164 2.3389 2.4272 5.6991 1.3923 6.5128 2.1739 1.1420 1.9228 1.3168 1.1605 1.0524 1.1062 2.2591 1.0601 1.1045 1.0594 1.0924 1.2339 1.9705 1.0742 7.0134 7.4656 6.9265 6.0943 7.9672 1.0569 1.0651 1.0614 1.0520 1.0639 1.0725 1.0852 1.0734 1.0790 1.0983 1.1009 1.1002 1.0882 1.1019 1.0872 1.0882 1.0920 1.0884 1.1001 1.0951 1.0924 0.0008 0.0016 0.0031 0.0065 0.0139 0.0134 0.0295 0.0437 0.0615 0.0731 0.0696 0.0423 0.0524 0.0419 0.1390 0.2760 0.1246 0.1142 0.1067 0.2438 0.3061 0.2625 0.3356 0.3541 0.2985 0.4274 0.3772 0.6111 0.5124 0.6532 0.6870 0.6829 0.8647 1.2612 1.3784 1.4398 1.5457 0.9981 1.0073 0.4786 0.5494 1.1928 0.5666 1.3509 1.6715 0.6022 0.7988 1.0533 0.8935 0.6907 0.7439 0.7449 1.7547 1.5200 1.0448 2.5617 1.4730 1.6590 1.7639 0.9104 1.5487 1.0273 1.2250 1.1523 1.1336 1.1236 1.2999 0.8659 2.0614 1.8532 1.6702 2.7067 1.6073 1.9622 1.6261 1.3291 1.4192 2.3638 2.6349 6.2449 1.5331 7.3355 2.5166 1.3522 2.3324 1.6108 1.4233 1.3243 1.3945 2.8682 1.3469 1.4174 1.3612 1.4144 1.6113 2.5893 1.4288 10.1023 11.0137 10.2960 9.1947 12.6608 5.0494 5.1029 5.1425 5.2717 5.5876 5.7567 5.8455 5.7998 5.8715 6.0545 6.1405 6.1603 6.1244 6.2278 6.2368 6.2903 6.3940 6.3750 6.4974 6.4982 6.4950 0.7466 0.2315 0.0436 0.1256 0.5600 1.0646 0.3678 3.4505 0.5881 0.1767 1.2243 0.5288 1.3511 0.5962 0.3018 2.1744 0.2881 2.5531 2.7806 5.2313 2.5158 0.4294 2.8744 2.4989 0.7319 11.2585 0.7878 16.8920 2.5717 5.5248 3.0546 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