Gaussian 09 GINC-KIMIK2032 CBGUSER 000205841 EM64L-G09RevD.01 15-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 323.66849999999977 0 1 AuxInfo=1/0/N:24,22,23,20,21,7,8,17,14,16,9,6,18,19,12,10,15,13,11,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3,21.2,24.1/rA:41ClO1ONN2CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4;s2s4;s10;s3s5s11;s10;s5s12;s12;s14;s15;s1s16s17;s18;s18;s20;s21;s22s23;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s17;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28302.inp" -scrdir="/scratch/" chk=000205841.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 000205841 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 19 11 13 36 9 10 11 13 15 7 8 9 25 8 26 27 28 29 30 31 12 14 13 15 16 32 17 33 18 19 34 19 35 20 21 22 37 23 38 24 39 24 40 41 1.72 1.2107 1.4036 0.9945 1.4984 1.4328 1.4163 1.4699 1.2948 1.5216 1.5221 1.5167 1.0966 1.5131 1.0919 1.087 1.0877 1.088 1.1199 1.112 1.4138 1.4169 1.557 1.4915 1.407 1.1206 1.3878 1.0926 1.4885 1.3901 1.0951 1.4022 1.092 1.4044 1.403 1.3962 1.0898 1.3979 1.092 1.3997 1.089 1.398 1.0894 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 10 13 7 7 8 8 9 6 6 8 8 26 6 6 7 7 28 4 4 4 6 6 30 4 4 12 2 2 4 10 10 15 3 3 3 5 5 11 10 10 17 5 5 12 12 12 19 14 14 19 15 15 20 1 1 16 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 36 10 11 11 15 9 25 9 25 25 26 27 26 27 27 28 29 28 29 29 6 30 31 30 31 31 12 14 14 4 13 13 15 16 16 5 11 32 11 32 32 17 33 33 12 18 18 19 34 34 19 35 35 20 21 21 16 17 17 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 111.2768 117.7298 117.1402 124.7839 120.699 119.2758 118.0204 118.9786 118.1365 113.0256 119.0046 119.6095 119.4946 120.0328 110.5193 119.1745 119.9656 119.7898 119.4233 110.4097 110.5125 107.9702 109.7904 111.0937 110.6952 106.6683 122.9006 117.6648 119.4342 120.6633 123.0341 116.3022 123.1794 119.3498 117.4596 108.8649 109.3559 103.2734 107.1094 115.4762 112.5908 120.8748 119.5443 119.5779 124.4311 118.4518 117.1071 119.9231 119.7496 120.3271 118.9429 120.7304 120.3259 119.7287 120.1511 120.1133 119.4521 119.074 121.4739 119.7595 120.107 120.1326 119.7517 119.8929 120.3517 120.1587 119.8846 119.9566 120.1581 119.7713 120.0697 120.055 119.9363 120.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 10 10 10 11 11 11 9 9 11 11 9 9 10 10 15 15 15 13 13 9 9 25 25 9 9 25 25 7 7 7 8 8 8 25 25 25 26 26 27 27 4 4 14 14 4 4 12 12 2 2 2 4 4 4 10 10 16 16 10 10 15 15 10 10 33 33 5 5 12 12 12 12 34 34 14 14 35 35 15 15 21 21 15 15 20 20 18 18 37 37 18 18 38 38 20 20 39 39 21 21 40 40 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 15 15 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 11 32 6 30 31 6 30 31 12 14 12 14 2 13 2 13 3 11 32 12 18 26 27 26 27 28 29 28 29 4 30 31 4 30 31 4 30 31 28 29 28 29 15 16 15 16 17 33 17 33 3 5 32 3 5 32 5 18 5 18 19 34 19 34 19 35 19 35 20 21 20 21 1 17 1 17 1 16 1 16 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 41 -52.7693 63.9459 -175.9742 74.166 -164.1447 -48.2207 -99.4059 22.2834 138.2074 -134.9316 44.8346 38.101 -142.1329 -2.4354 177.7774 -175.5052 4.7076 -173.4976 68.3612 -57.9303 3.262 -177.919 -0.9743 -141.8756 142.7619 1.8606 141.5157 -0.0122 -1.9217 -143.4496 80.1296 -39.6976 -158.0152 149.5012 29.674 -88.6436 -65.3033 174.8695 56.5518 -142.8361 -1.1882 -0.4467 141.2011 -1.0663 -179.8189 179.1715 0.4189 179.8916 0.5226 -0.3338 -179.7028 -10.3119 107.5091 -124.5004 169.4697 -72.7093 55.2813 -43.6319 137.5346 135.1427 -43.6908 -0.2156 179.9318 -179.039 1.1084 0.0387 -179.6545 179.4075 -0.2857 136.647 -42.3987 -44.4474 136.507 179.9131 -0.0831 -0.2351 179.7687 -179.8237 0.1726 -0.1292 179.867 -179.501 0.1809 -0.4551 179.2269 179.7393 0.4384 0.6974 -178.6035 -0.0598 179.8546 -179.7417 0.1727 -0.4259 179.9125 178.8717 -0.7899 0.3314 -179.8685 -179.5829 0.2172 -0.0871 -179.8871 179.5734 -0.2265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84809 LenC2= 14657 LenP2D= 46375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.02D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00398 0.00542 0.00889 0.00955 0.01283 0.01630 0.01696 0.01735 0.01745 0.01851 0.01949 0.02023 0.02057 0.02071 0.02086 0.02093 0.02100 0.02103 0.02111 0.02113 0.02121 0.02126 0.02135 0.02152 0.02181 0.02436 0.02820 0.02932 0.02955 0.03225 0.03355 0.03765 0.03951 0.04174 0.05241 0.07588 0.07826 0.09132 0.09350 0.09799 0.10243 0.10415 0.12815 0.15072 0.15342 0.15555 0.15914 0.15990 0.16000 0.16000 0.16001 0.16005 0.16020 0.16026 0.16100 0.17222 0.18874 0.21595 0.21914 0.22019 0.22061 0.22153 0.23066 0.23700 0.24102 0.24539 0.24734 0.24965 0.25039 0.25318 0.25582 0.25765 0.26420 0.26890 0.28583 0.29679 0.30704 0.31372 0.31588 0.31679 0.32338 0.32526 0.33107 0.34063 0.34190 0.34400 0.34543 0.34577 0.34591 0.34607 0.34767 0.34889 0.34899 0.34935 0.35045 0.35085 0.35175 0.36590 0.39425 0.39953 0.40823 0.41551 0.41590 0.42048 0.43488 0.44609 0.44744 0.45390 0.45765 0.45829 0.46163 0.46683 0.48455 0.49220 0.65614 0.86929 RFO step: Lambda=-6.58238768D-08. 1 2 3 0.00147458 0.00000136 0.00000000 0.00000091 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 3.43990 2.39262 2.70538 1.88430 2.83081 2.71363 2.63784 2.79733 2.49255 2.90142 2.90586 2.87338 2.07173 2.90363 2.06782 2.06652 2.06625 2.06884 2.08459 2.08883 2.71022 2.68568 2.92900 2.83505 2.68902 2.09520 2.65688 2.06647 2.82687 2.64715 2.06607 2.66439 2.06658 2.68636 2.68686 2.66848 2.06991 2.66191 2.06813 2.67143 2.07032 2.67656 2.07022 2.07063 1.87545 2.08237 2.05221 2.14847 2.06864 2.08341 2.03439 2.07189 2.02851 2.00743 2.05022 2.06305 2.05630 2.06611 1.99657 2.06231 2.05767 2.06953 2.05324 1.99331 1.96128 1.84240 1.91345 1.92796 1.93599 1.87884 2.13325 2.06886 2.08002 2.15902 2.10071 2.02266 2.13593 2.07433 2.07260 1.94791 1.92259 1.85670 1.84277 1.95837 1.93696 2.12092 2.08808 2.07394 2.14729 2.05054 2.08509 2.10147 2.08184 2.09988 2.07028 2.10610 2.10672 2.12725 2.07865 2.07666 2.08365 2.08045 2.11909 2.10199 2.09383 2.08716 2.10261 2.06347 2.11708 2.09753 2.09047 2.09518 2.09851 2.09103 2.09365 2.08902 2.09677 2.09739 -1.49317 0.54795 2.64862 1.13490 -3.04568 -1.02651 -1.98934 0.11326 2.13243 -2.33074 0.76108 0.79250 -2.39887 0.00262 3.10108 -3.12092 -0.02245 -2.89641 1.29788 -0.81429 -0.00871 3.10783 0.00417 -2.50572 2.54320 0.03331 2.48335 -0.03102 -0.02702 -2.54139 1.36520 -0.68727 -2.76917 2.58277 0.53031 -1.55159 -1.18271 3.04801 0.96611 -2.52833 -0.00940 -0.00338 2.51556 -0.05414 3.11487 3.13753 0.02336 -3.11429 0.05195 -0.02092 -3.13786 -0.29758 1.80794 -2.34919 2.88559 -1.29207 0.83398 -0.74399 2.42314 2.37021 -0.74586 -0.00898 3.12873 -3.12416 0.01356 0.00345 -3.12415 3.12058 -0.00701 2.68581 -0.41734 -0.47991 2.70012 3.13220 -0.00876 -0.00548 3.13675 -3.12934 0.01162 -0.00175 3.13920 -3.10790 0.01195 -0.00471 3.11515 3.11491 -0.02030 0.01063 -3.12458 -0.00462 3.13303 -3.12456 0.01309 -0.00724 3.13291 3.12777 -0.01526 0.00810 -3.13544 -3.12954 0.01011 -0.00219 3.14135 3.14085 0.00120 -0.00003 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00015 0.00007 0.00027 0.00019 0.00077 0.00083 0.00066 0.00074 0.00080 0.00064 0.00071 0.00077 0.00061 -0.00001 -0.00009 0.00001 -0.00008 -0.00004 -0.00007 -0.00006 -0.00009 0.00013 0.00003 0.00016 0.00006 -0.00031 -0.00010 -0.00020 -0.00028 -0.00007 -0.00017 0.00023 0.00042 0.00026 0.00045 -0.00002 0.00007 -0.00005 0.00004 -0.00011 -0.00007 -0.00001 0.00003 0.00046 0.00049 0.00029 0.00031 0.00014 0.00007 0.00006 -0.00001 -0.00008 -0.00001 -0.00011 -0.00004 -0.00002 0.00010 -0.00005 0.00008 -0.00001 0.00000 0.00002 0.00003 0.00004 0.00016 -0.00009 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00006 -0.00012 -0.00006 -0.00003 -0.00008 -0.00002 -0.00007 -0.00006 0.00004 0.00006 -0.00003 0.00007 -0.00003 0.00005 0.00005 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00004 -0.00014 -0.00016 0.00002 -0.00001 0.00002 0.00002 -0.00009 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 -0.00006 0.00004 0.00001 0.00009 -0.00005 0.00012 -0.00008 0.00011 -0.00007 -0.00003 -0.00004 -0.00002 -0.00009 0.00011 -0.00004 0.00006 -0.00014 0.00006 0.00004 -0.00009 0.00002 -0.00006 -0.00003 0.00002 0.00016 0.00004 -0.00006 0.00001 -0.00009 -0.00001 0.00010 0.00006 -0.00004 -0.00002 0.00010 0.00013 -0.00026 -0.00005 -0.00003 0.00012 0.00004 -0.00006 0.00003 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00000 0.00006 -0.00007 0.00005 0.00002 -0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00005 0.00003 -0.00001 -0.00005 0.00006 0.00016 0.00025 0.00031 0.00152 0.00144 0.00161 0.00211 0.00203 0.00219 0.00033 0.00032 -0.00029 -0.00030 -0.00004 -0.00021 0.00057 0.00040 0.00008 -0.00010 -0.00021 -0.00007 -0.00003 -0.00005 -0.00016 -0.00006 -0.00017 0.00017 0.00006 0.00026 0.00015 0.00068 0.00074 0.00055 0.00066 0.00071 0.00053 0.00063 0.00069 0.00050 -0.00002 -0.00006 0.00001 -0.00003 -0.00005 -0.00017 -0.00004 -0.00016 0.00020 0.00008 0.00019 0.00008 -0.00041 -0.00025 -0.00024 -0.00024 -0.00008 -0.00007 0.00021 0.00016 0.00032 0.00028 0.00003 0.00005 -0.00009 -0.00007 -0.00008 -0.00009 0.00002 0.00002 0.00070 0.00057 0.00074 0.00061 0.00016 0.00008 0.00015 0.00006 -0.00013 -0.00005 -0.00013 -0.00004 -0.00015 -0.00006 -0.00002 0.00006 0.00008 0.00008 -0.00005 -0.00004 0.00006 0.00018 -0.00003 0.00009 0.00008 0.00006 0.00007 0.00006 -0.00003 0.00004 -0.00015 -0.00008 -0.00004 -0.00010 -0.00002 -0.00009 3.43984 2.39266 2.70543 1.88426 2.83089 2.71359 2.63789 2.79738 2.49261 2.90140 2.90586 2.87339 2.07173 2.90368 2.06780 2.06650 2.06624 2.06882 2.08459 2.08881 2.71025 2.68564 2.92886 2.83489 2.68903 2.09518 2.65690 2.06649 2.82679 2.64713 2.06607 2.66437 2.06656 2.68636 2.68684 2.66844 2.06992 2.66192 2.06814 2.67144 2.07031 2.67654 2.07021 2.07062 1.87549 2.08231 2.05224 2.14848 2.06873 2.08336 2.03451 2.07181 2.02862 2.00736 2.05019 2.06301 2.05628 2.06603 1.99668 2.06228 2.05773 2.06939 2.05330 1.99335 1.96119 1.84242 1.91339 1.92792 1.93601 1.87900 2.13329 2.06881 2.08004 2.15893 2.10069 2.02275 2.13600 2.07429 2.07258 1.94801 1.92272 1.85644 1.84273 1.95834 1.93708 2.12096 2.08801 2.07396 2.14732 2.05051 2.08508 2.10147 2.08182 2.09989 2.07022 2.10611 2.10677 2.12719 2.07870 2.07667 2.08362 2.08043 2.11914 2.10198 2.09381 2.08719 2.10259 2.06351 2.11706 2.09753 2.09050 2.09515 2.09852 2.09098 2.09368 2.08901 2.09672 2.09745 -1.49301 0.54820 2.64893 1.13642 -3.04424 -1.02491 -1.98724 0.11529 2.13462 -2.33041 0.76140 0.79221 -2.39916 0.00257 3.10087 -3.12035 -0.02206 -2.89633 1.29778 -0.81450 -0.00878 3.10780 0.00412 -2.50588 2.54314 0.03314 2.48352 -0.03097 -0.02676 -2.54125 1.36588 -0.68653 -2.76862 2.58343 0.53102 -1.55107 -1.18208 3.04870 0.96661 -2.52835 -0.00946 -0.00337 2.51553 -0.05419 3.11470 3.13749 0.02320 -3.11409 0.05204 -0.02073 -3.13778 -0.29799 1.80769 -2.34944 2.88535 -1.29215 0.83391 -0.74378 2.42330 2.37053 -0.74557 -0.00895 3.12878 -3.12424 0.01349 0.00336 -3.12424 3.12061 -0.00699 2.68651 -0.41677 -0.47917 2.70074 3.13236 -0.00868 -0.00533 3.13681 -3.12948 0.01157 -0.00188 3.13916 -3.10805 0.01188 -0.00473 3.11521 3.11499 -0.02022 0.01058 -3.12463 -0.00456 3.13321 -3.12458 0.01319 -0.00716 3.13297 3.12784 -0.01520 0.00807 -3.13540 -3.12969 0.01003 -0.00223 3.14124 3.14082 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.009753 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.164699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 22 23 23 24 19 11 13 36 9 10 11 13 15 7 8 9 25 8 26 27 28 29 30 31 12 14 13 15 16 32 17 33 18 19 34 19 35 20 21 22 37 23 38 24 39 24 40 41 1.8203 1.2661 1.4316 0.9971 1.498 1.436 1.3959 1.4803 1.319 1.5354 1.5377 1.5205 1.0963 1.5365 1.0942 1.0936 1.0934 1.0948 1.1031 1.1054 1.4342 1.4212 1.55 1.5002 1.423 1.1087 1.406 1.0935 1.4959 1.4008 1.0933 1.4099 1.0936 1.4216 1.4218 1.4121 1.0953 1.4086 1.0944 1.4137 1.0956 1.4164 1.0955 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 13 9 9 10 13 7 7 8 8 9 6 6 8 8 26 6 6 7 7 28 4 4 4 6 6 30 4 4 12 2 2 4 10 10 15 3 3 3 5 5 11 10 10 17 5 5 12 12 12 19 14 14 19 15 15 20 1 1 16 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 3 4 4 4 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 36 10 11 11 15 9 25 9 25 25 26 27 26 27 27 28 29 28 29 29 6 30 31 30 31 31 12 14 14 4 13 13 15 16 16 5 11 32 11 32 32 17 33 33 12 18 18 19 34 34 19 35 35 20 21 21 16 17 17 22 37 37 23 38 38 24 39 39 24 40 40 23 41 41 107.4552 119.3109 117.5829 123.0983 118.5241 119.3706 116.5619 118.7104 116.2251 115.0172 117.4689 118.2038 117.8173 118.3796 114.3951 118.1619 117.8957 118.5752 117.6418 114.208 112.3731 105.5616 109.6324 110.4638 110.9242 107.6496 122.226 118.537 119.1766 123.7026 120.3616 115.8896 122.38 118.8503 118.7515 111.6072 110.1562 106.3811 105.5831 112.2063 110.9794 121.5196 119.6379 118.8277 123.0304 117.4872 119.4671 120.4051 119.2805 120.314 118.6182 120.6708 120.706 121.8826 119.0979 118.9836 119.3843 119.2007 121.415 120.4349 119.9678 119.5856 120.471 118.2282 121.2999 120.1794 119.7753 120.0448 120.2356 119.8071 119.9573 119.6921 120.1361 120.1716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 10 10 10 11 11 11 9 9 11 11 9 9 10 10 15 15 15 13 13 9 9 25 25 9 9 25 25 7 7 7 8 8 8 25 25 25 26 26 27 27 4 4 14 14 4 4 12 12 2 2 2 4 4 4 10 10 16 16 10 10 15 15 10 10 33 33 5 5 12 12 12 12 34 34 14 14 35 35 15 15 21 21 15 15 20 20 18 18 37 37 18 18 38 38 20 20 39 39 21 21 40 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 15 15 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 11 32 6 30 31 6 30 31 12 14 12 14 2 13 2 13 3 11 32 12 18 26 27 26 27 28 29 28 29 4 30 31 4 30 31 4 30 31 28 29 28 29 15 16 15 16 17 33 17 33 3 5 32 3 5 32 5 18 5 18 19 34 19 34 19 35 19 35 20 21 20 21 1 17 1 17 1 16 1 16 22 37 22 37 23 38 23 38 24 39 24 39 24 40 24 40 23 41 23 41 22 41 22 -85.5524 31.395 151.7547 65.025 -174.5048 -58.815 -113.9811 6.4892 122.179 -133.5415 43.6068 45.4068 -137.4449 0.1499 177.6788 -178.8155 -1.2866 -165.952 74.3633 -46.6556 -0.4988 178.0656 0.2389 -143.5671 145.7145 1.9085 142.2852 -1.7775 -1.5484 -145.6111 78.22 -39.3774 -158.6618 147.9819 30.3845 -88.8998 -67.7643 174.6383 55.354 -144.8629 -0.5383 -0.1938 144.1307 -3.1023 178.4691 179.767 1.3384 -178.4357 2.9766 -1.1985 -179.7862 -17.0502 103.5871 -134.5989 165.3323 -74.0304 47.7836 -42.6273 138.8355 135.8028 -42.7344 -0.5147 179.2631 -179.0011 0.7767 0.1975 -179.0004 178.7963 -0.4016 153.8857 -23.912 -27.4967 154.7056 179.4617 -0.5018 -0.3138 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 323.66849999999977 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6.782444 3.143249 0.000000 7.856831 4.755150 6.581545 4.014427 5.018791 2.267208 1.093555 2.270270 3.545129 4.504099 4.584076 4.744110 5.556815 5.294889 4.611164 5.712671 6.173373 4.721317 6.344022 4.422911 5.659862 5.152606 6.248454 6.029548 2.542683 1.838940 0.000000 8.643022 5.637816 7.981656 4.753545 6.874162 2.268748 2.272377 1.093415 3.534605 5.343649 5.625874 6.128766 6.955805 5.573530 6.490658 7.000648 6.518492 6.926417 7.166101 6.568766 8.032395 7.399457 8.725560 8.445657 2.538441 3.159797 2.579312 0.000000 9.188389 4.399880 7.003979 4.155710 6.422369 2.266801 2.262819 1.094781 2.804574 5.169587 4.720971 6.144458 6.208901 5.558168 6.383510 7.262219 6.769618 7.097500 7.522338 7.107155 8.091466 8.096671 8.974044 8.981673 3.145952 2.555102 3.154969 1.837336 0.000000 7.920685 2.244978 4.750997 2.085066 4.606572 2.168342 2.791426 2.734531 1.103115 3.403061 2.449953 4.529518 3.994770 3.991020 4.812910 5.790066 5.377400 5.928354 6.125856 6.346535 6.897819 7.588146 8.054541 8.365195 3.116987 2.605496 3.841337 3.770657 2.508991 0.000000 6.785121 3.583550 5.543798 2.139746 5.163190 2.175852 3.542559 3.142460 1.105364 2.814045 3.211776 4.193509 4.521639 2.744905 5.011295 5.152285 4.067748 6.172480 5.092524 6.379592 7.364733 7.690090 8.523218 8.671601 2.558500 3.842283 4.410988 3.866315 3.219940 1.782720 0.000000 5.916213 3.247366 2.043070 2.727069 2.158960 5.177829 5.713237 6.524741 4.179017 2.656114 2.205040 2.647951 1.108730 3.637361 2.675901 3.609075 4.391014 4.107232 4.355538 5.182816 4.736021 6.491685 6.137520 6.899812 5.406715 5.408556 6.210201 7.430009 6.771375 4.466214 4.587700 0.000000 4.951273 4.759152 5.802010 2.666796 5.202932 3.517726 4.957573 4.828237 2.753973 2.180069 3.883261 3.454482 4.602127 1.093528 4.746122 3.907213 2.157586 5.924422 3.409557 6.058729 7.214701 7.412872 8.380371 8.472047 3.250574 5.373195 5.541943 5.343889 5.182026 3.669090 2.116592 4.191793 0.000000 2.917409 6.410726 5.761149 4.683620 3.850648 5.871493 6.378594 7.317371 5.831437 3.450231 5.193668 2.177608 4.546144 3.907103 2.703667 1.093320 3.439901 2.779737 2.168795 2.833469 3.786162 3.852195 4.592099 4.623528 5.351210 6.639402 6.224523 7.765097 8.096490 6.684120 6.182823 4.152392 5.000494 0.000000 2.929173 6.884236 7.278664 4.632694 6.278896 5.362154 6.700756 6.716599 5.025151 3.458039 5.789643 3.949581 5.998986 2.177444 5.448931 3.441408 1.093586 6.304311 2.181402 6.152643 7.618152 7.345940 8.605188 8.490704 4.666480 7.270019 6.962380 6.984984 7.302287 6.041495 4.528803 5.317868 2.491147 4.341481 0.000000 8.592131 2.206187 0.997126 3.790347 2.788412 5.736854 5.679502 6.604015 4.781824 4.627519 2.405919 4.751009 1.974892 5.826527 4.038424 6.010865 6.887104 5.142411 6.943268 6.379103 5.275196 7.488058 6.573114 7.577396 6.409233 4.889302 6.294220 7.659047 6.544969 4.419013 5.502874 2.827460 6.117395 6.427155 7.827309 0.000000 4.690790 6.062348 6.339391 4.435974 4.017246 4.472104 4.533890 5.610689 5.098208 3.667590 5.101728 2.733152 5.049982 4.380631 2.777500 2.754835 4.399646 2.185457 3.667531 1.095350 3.445305 2.172817 3.920353 3.438460 3.909075 4.980126 4.020354 5.872724 6.558186 5.913837 5.708660 5.201846 5.297824 2.715303 5.314864 6.635422 0.000000 7.189771 5.529670 4.246455 5.409496 2.510887 6.719264 6.345213 7.779977 6.631182 5.233452 4.878170 4.114145 3.859968 6.522337 2.688980 4.691958 6.897709 2.165943 6.086766 3.432473 1.094409 3.920105 2.187172 3.449436 6.825650 5.961561 6.178264 8.495692 8.323679 6.899835 7.498481 4.346413 7.407195 4.284703 7.976146 4.578623 4.338208 0.000000 6.264683 8.113907 8.201445 6.808250 5.793939 6.536422 6.188433 7.354754 7.389998 6.147541 7.291424 5.095485 7.093300 6.854612 4.722724 4.898867 6.711309 3.449622 5.782753 2.175041 3.921486 1.095564 3.441295 2.179345 5.996221 6.592430 5.350041 7.425416 8.351607 8.102772 8.078026 7.353079 7.767587 4.400566 7.529308 8.441641 2.496986 5.015564 0.000000 8.310087 7.747156 6.734580 7.500917 4.889250 8.260765 7.637812 9.140971 8.543320 7.211531 7.158784 5.967379 6.320810 8.405356 4.686791 6.210303 8.574995 3.447658 7.564428 3.920667 2.172216 3.440249 1.095515 2.180810 8.222018 7.384543 7.135410 9.656459 9.823123 8.872281 9.451457 6.792583 9.354909 5.516197 9.610336 6.962119 5.015866 2.521833 4.347537 0.000000 7.925497 8.813637 8.368433 8.050875 6.129955 8.185885 7.572382 8.961692 8.848819 7.563707 8.121540 6.335405 7.596178 8.535817 5.433835 6.289816 8.499583 3.938598 7.443406 3.442383 3.441982 2.180464 2.183293 1.095732 7.890174 7.648084 6.791379 9.202441 9.833795 9.367107 9.686540 7.985384 9.499006 5.562255 9.426789 8.583750 4.342496 4.357740 2.512321 2.514134 0.000000 0.2171018 0.1882314 0.1450839 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= 272 272 273 274 274 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84809 LenC2= 14599 LenP2D= 46118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.55D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 272 273 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1452.38577865528 -1452.29929871934 0.086479935938 -1452.60465559309 -0.305356873750 -1452.70115164700 -0.096496053904 -1452.78538004241 -0.084228395413 -1452.79051127679 -0.005131234380 -1452.79144592941 -0.000934652627 -1452.79167305122 -0.000227121800 -1452.79169461599 -0.000021564772 -1452.79169706006 -0.000002444068 -1452.79178353627 -0.000086476211 -1452.79178408446 -0.000000548198 -1452.79178391900 0.000000165462 -1452.79178446594 -0.000000546934 -1452.79178450760 -0.000000041661 -1452.79178450947 -0.000000001871 -1452.79178450979 -0.000000000321 -1452.79178450983 -0.000000000041 -1452.79178450993 -0.000000000098 -1452.79178451 19 1.447617444220e+03 -7.707453199321e+03 2.655823315163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33429289e-01 -1.33247647e+00 -1.24796408e+00 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 17 8 8 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 -0.027049714 -0.038628386 0.008109330 0.038756784 0.059505571 -0.014347978 0.002112566 0.023068277 0.017140353 -0.004119176 -0.001880001 0.000061783 0.005038916 0.014098320 0.005451868 0.001220218 -0.005569086 0.006744340 -0.009240932 0.013989636 0.001878158 0.009157338 -0.004015245 -0.011629957 0.009829512 0.003377058 0.004475020 0.015503350 0.006720385 0.004098003 -0.030405226 -0.060520643 0.009298713 -0.004279476 0.008181588 0.000355647 -0.001766056 -0.007244039 0.000040262 0.006539210 0.004538113 -0.002013774 -0.003427561 -0.014076089 -0.007920039 -0.006467399 -0.000070648 -0.000253566 0.003215630 -0.007873728 -0.000293466 0.009437784 -0.000256460 0.007908705 0.014558904 0.020091523 -0.003809059 0.003573873 -0.005375288 -0.002725358 -0.001536033 0.006393801 0.007152591 -0.000430807 -0.004111208 -0.009934947 -0.006704440 0.006057037 0.005512309 -0.009349101 -0.000138620 -0.006877412 -0.000064264 0.000609574 -0.003045430 0.004382142 -0.000963284 0.003300962 -0.003933516 -0.003916245 -0.005129178 -0.004482739 -0.002550356 -0.003998125 0.003681660 0.002724172 0.005826448 -0.009453773 -0.005976063 -0.000761951 -0.002883047 0.004558758 -0.000576871 -0.001540412 -0.001039207 -0.010869601 -0.000168068 -0.000808454 0.001233052 0.001116135 -0.000092799 -0.000516368 0.000340928 -0.001336044 0.000277473 0.001578673 -0.005460665 -0.000013541 0.003078002 -0.002125674 -0.001014561 0.001845621 0.000022705 0.001742389 -0.000308964 -0.001714193 -0.004163426 -0.003528176 0.001779970 0.001532004 -0.003828364 0.000025936 -0.002244807 0.060520643 0.011693176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.81163930568 -1452.81164974469 -0.000010439009 -1452.81164898594 0.000000758748 -1452.81164984486 -0.000000858916 -1452.81164986670 -0.000000021845 -1452.81164986921 -0.000000002511 -1452.81164986964 -0.000000000422 -1452.81164986964 -0.000000000008 -1452.81164986973 -0.000000000086 -1452.81164987 9 1.446644310987e+03 -7.660389621290e+03 2.632720836732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97472 1.01012 1.09005 0.92713 1.79716 1.78819 1.80208 0.22764 0.22838 0.22784 0.85330 0.73867 0.90962 0.84882 0.68006 0.96824 1.13252 0.85918 0.97258 0.86434 1.10937 1.08847 1.17811 0.35189 0.28409 0.41742 1.13234 0.85943 0.94881 0.89573 1.29792 1.00221 1.14761 0.48883 0.23100 0.40269 1.15919 0.83097 0.81555 0.75820 1.04692 0.97912 1.05443 0.23860 0.05379 0.26897 1.15987 0.83013 0.88944 0.79897 0.92723 1.08815 0.86693 0.11627 0.20791 0.13753 1.17424 0.81429 0.73402 0.49970 0.90833 0.89554 0.84189 0.13064 0.11291 0.00396 1.17424 0.81442 0.73371 0.59583 0.87336 0.88846 0.91365 0.14265 0.16107 0.17636 1.17424 0.81442 0.73218 0.59549 0.87421 0.90639 0.89274 0.12736 0.20385 0.18519 1.17432 0.81414 0.73564 0.67097 0.83140 0.98759 0.81895 0.11867 0.23317 0.05444 1.17435 0.81387 0.75519 0.39415 0.89788 0.86049 0.81558 -0.12372 -0.05861 0.19969 1.17455 0.81398 0.79100 0.27459 0.82846 0.82730 0.82393 0.11337 0.09074 0.17065 1.17433 0.81377 0.74741 0.47320 0.90086 0.91033 0.79612 -0.19236 -0.09002 0.23642 1.17437 0.81405 0.74053 0.61039 0.84080 0.86034 0.85716 0.06537 0.19344 0.13063 1.17434 0.81401 0.75081 0.54921 0.94408 0.90623 0.77543 0.16049 0.01994 0.23444 1.17441 0.81374 0.76583 0.42153 0.88000 0.87153 0.81031 0.05951 0.11972 0.11405 1.17436 0.81390 0.75101 0.56853 0.96007 0.89531 0.76595 0.22534 -0.03296 0.21066 1.17438 0.81405 0.75309 0.55098 0.90230 0.94840 0.76498 -0.03456 0.14548 0.21817 1.17436 0.81384 0.75152 0.46653 0.87419 0.86801 0.86028 -0.05395 -0.00610 -0.06679 1.17448 0.81396 0.74589 0.67504 0.89645 0.81778 0.82735 -0.02290 -0.03328 0.24737 1.17439 0.81396 0.75252 0.56366 0.89907 0.85440 0.85675 0.14461 0.20555 0.09890 1.17440 0.81398 0.75460 0.57033 0.88091 0.84381 0.88067 0.06173 0.18374 0.21339 1.17441 0.81413 0.75463 0.52584 0.88137 0.85224 0.87330 0.02713 0.14588 0.18760 1.17441 0.81412 0.75501 0.53345 0.89761 0.85460 0.85327 0.11743 0.17061 0.05849 1.17444 0.81414 0.75732 0.53821 0.90058 0.83817 0.85709 0.14765 0.09687 0.11208 0.51703 0.23485 0.51109 0.23926 0.51314 0.25153 0.51376 0.23775 0.51245 0.26031 0.50571 0.23696 0.51543 0.26650 0.51024 0.22345 0.51427 0.23791 0.50911 0.19122 0.51051 0.22586 0.47263 0.15632 0.51586 0.23361 0.51037 0.20950 0.51573 0.25410 0.51538 0.25250 0.51546 0.25183 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 Cl O O 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 -0.039895 -0.257969 -0.406567 -0.205733 -0.022443 -0.115532 -0.473737 -0.506065 -0.439287 0.271130 0.091414 0.229944 -0.287096 -0.328990 -0.030628 -0.332158 -0.237272 0.318110 -0.142131 -0.363802 -0.377554 -0.236522 -0.229010 -0.236550 0.248121 0.249652 0.235328 0.248495 0.227238 0.257327 0.218065 0.266303 0.247815 0.299663 0.263626 0.371044 0.250527 0.280139 0.230170 0.232117 0.232714 0.00000 1.93774192e-01 -1.42505957e+00 -1.49022377e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4925 -3.6221 -3.7878 5.2640 -131.6201 -156.1141 -151.7872 -13.6763 0.7192 -3.9410 14.8870 -9.6070 -5.2800 -13.6763 0.7192 -3.9410 -23.5221 115.2168 -65.2850 10.8282 32.6554 -37.7232 -7.9845 7.8070 -17.9748 -14.6368 -4627.5143 -4111.0036 -2343.9338 -336.9140 88.5481 -267.5975 252.6081 -5.5913 186.2805 -1469.7829 -1145.7958 -1138.1301 47.9007 11.8486 -41.0402 0 -1452.8116499 5.529E-9 1.569E-5 11.0681372,-7.1425745,-3.9255627,-10.1679824,0.534728,-2.9300076 C01 [X(C19H17Cl1N2O2)] 0.1937742 -1.4250596 -1.4902238 @ 0.000010664 0.000031092 0.000001412 -0.000024057 -0.000036670 -0.000004754 0.000019880 0.000013835 0.000000149 0.000021704 -0.000018408 -0.000002222 -0.000009083 -0.000014615 -0.000009662 -0.000025662 -0.000010786 -0.000029505 -0.000018066 0.000014756 0.000008388 0.000028711 -0.000002913 0.000005213 0.000026360 -0.000005435 -0.000029405 -0.000004515 -0.000027660 -0.000008192 -0.000017857 0.000038460 0.000017083 -0.000010004 0.000056707 0.000003303 0.000048021 0.000022297 -0.000018028 -0.000008719 0.000021509 0.000006319 -0.000013950 -0.000041906 -0.000038201 -0.000013194 0.000000688 -0.000006065 -0.000006855 -0.000035787 0.000007153 0.000023982 0.000009435 0.000010119 -0.000005609 -0.000003245 0.000009028 0.000001892 0.000000777 0.000025401 -0.000006706 0.000001670 0.000006589 0.000010886 0.000007160 0.000007989 0.000003208 -0.000003762 0.000001913 -0.000009286 0.000012513 0.000000009 -0.000002373 -0.000008322 0.000015139 0.000005976 -0.000010712 -0.000007749 0.000005137 -0.000013618 -0.000004894 -0.000016262 -0.000006290 -0.000001234 -0.000005209 -0.000012299 -0.000009600 -0.000001344 -0.000002363 -0.000004852 -0.000008796 -0.000010658 -0.000001294 -0.000005088 0.000024397 0.000013655 0.000007313 0.000011605 -0.000004564 -0.000006033 0.000004953 0.000000749 -0.000003707 0.000008568 0.000002889 -0.000001785 -0.000011569 0.000010059 0.000005089 -0.000010086 0.000007148 0.000002211 0.000007902 0.000002813 -0.000008682 -0.000004516 0.000008712 0.000009743 0.000008989 0.000003727 0.000002065 -0.000005697 0.000005266 323.66849999999977 AuxInfo=1/0/N:24,22,23,20,21,7,8,17,14,16,9,6,18,19,12,10,15,13,11,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3,21.2,24.1/rA:41ClO1ONN2CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4;s2s4;s10;s3s5s11;s10;s5s12;s12;s14;s15;s1s16s17;s18;s18;s20;s21;s22s23;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s17;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000205841 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H17ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.66849999999977 0 1 AuxInfo=1/0/N:24,22,23,20,21,7,8,17,14,16,9,6,18,19,12,10,15,13,11,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3,21.2,24.1/rA:41ClO1ONN2CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4;s2s4;s10;s3s5s11;s10;s5s12;s12;s14;s15;s1s16s17;s18;s18;s20;s21;s22s23;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s17;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29044.inp" -scrdir="/scratch/" chk=000205841-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 000205841 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 35 16 16 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 34.9688527 15.9949146 15.9949146 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 3 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000070 0.103209 0.026961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384814e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2128.2128321658 282 656 282 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.66849999999977 AuxInfo=1/0/N:24,22,23,20,21,7,8,17,14,16,9,6,18,19,12,10,15,13,11,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3,21.2,24.1/rA:41ClO1ONN2CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4;s2s4;s10;s3s5s11;s10;s5s12;s12;s14;s15;s1s16s17;s18;s18;s20;s21;s22s23;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s17;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.222666 0.000000 7.876614 2.718833 0.000000 6.079401 2.347958 3.699430 0.000000 6.379742 3.264062 2.408640 3.027154 0.000000 6.972426 3.825843 5.908901 2.507990 4.814222 0.000000 7.931065 3.910253 6.022785 3.322546 4.798029 1.535364 0.000000 8.405709 4.556633 6.959589 3.861537 6.014760 1.537718 1.536536 0.000000 6.897233 2.805508 4.912649 1.498002 4.357783 1.520529 2.638059 2.631159 0.000000 4.644626 3.660559 4.253970 1.435989 3.105259 3.128133 4.087740 4.652947 2.532237 0.000000 6.975527 1.266121 2.445636 1.395885 2.413777 3.512434 3.869626 4.617537 2.475668 2.489930 0.000000 4.123125 4.324643 4.244475 2.513052 2.479465 4.009091 4.611000 5.499543 3.737746 1.434186 3.102730 0.000000 6.618799 2.447301 1.431624 2.498050 1.480284 4.781517 5.053837 5.998669 3.880633 2.863370 1.549958 2.843982 0.000000 4.098708 4.726091 5.409401 2.455972 4.479893 3.581609 4.866303 5.050105 3.002661 1.421202 3.654521 2.462525 4.094715 0.000000 5.295875 4.050499 3.614268 3.004575 1.319003 4.460085 4.578244 5.779438 4.278855 2.571410 3.003770 1.500242 2.407437 3.857058 0.000000 2.788933 5.721205 5.383355 3.793189 3.631618 5.031454 5.728386 6.525909 4.890098 2.459916 4.478553 1.422966 4.058634 2.813796 2.515806 0.000000 2.793874 6.025618 6.339251 3.758861 5.204847 4.698563 5.931517 6.149332 4.355938 2.466934 4.875533 2.856014 5.014472 1.405958 4.355509 2.451348 0.000000 5.596574 5.250371 4.798595 4.301611 2.408094 5.193768 5.017709 6.362873 5.380536 3.816200 4.347774 2.587756 3.779018 4.976890 1.495917 3.065216 5.241128 0.000000 1.820318 6.422309 6.305080 4.259205 4.838847 5.309380 6.290928 6.798090 5.125632 2.824390 5.186458 2.450465 4.975989 2.421478 3.809213 1.400812 1.409932 4.426810 0.000000 5.277417 6.128833 6.081217 4.834120 3.676526 5.128342 4.960638 6.218100 5.655938 4.188217 5.218949 3.045462 4.932133 5.106762 2.550491 3.159696 5.177728 1.421563 4.315096 0.000000 6.691021 5.851260 4.963724 5.379729 2.841333 6.373410 5.984374 7.427761 6.504249 5.056662 5.112520 3.839487 4.300604 6.281038 2.515558 4.272672 6.552131 1.421827 5.665732 2.449741 0.000000 6.136056 7.346469 7.230801 6.199307 4.834031 6.253334 5.880524 7.168260 6.938016 5.594759 6.523794 4.442775 6.192827 6.465260 3.841145 4.391475 6.430548 2.459385 5.472852 1.412097 2.825960 0.000000 7.380290 7.116624 6.318804 6.631638 4.232189 7.308739 6.767776 8.240315 7.644198 6.267920 6.437826 5.016324 5.700693 7.423586 3.815170 5.243813 7.575850 2.457044 6.584394 2.825156 1.408620 2.447073 0.000000 7.138295 7.785190 7.337342 6.986346 5.061499 7.262117 6.727213 8.129651 7.838508 6.498337 7.052982 5.265062 6.519593 7.507762 4.338153 5.297393 7.528485 2.842871 6.506732 2.449386 2.449421 1.413659 1.416377 0.000000 6.177908 4.664591 6.439119 2.896374 5.071972 1.096312 2.250470 2.248644 2.218966 2.991879 4.107191 3.752112 5.172115 3.185862 4.439203 4.513182 4.059729 5.045246 4.636803 4.738963 6.344356 5.840478 7.203183 6.991941 0.000000 8.450122 3.197486 5.363607 3.282794 4.395100 2.259343 1.094244 2.264404 2.808287 4.293936 3.417935 4.768956 4.595727 5.270191 4.472548 6.033106 6.430207 4.987280 6.741022 5.205543 5.765554 6.130796 6.614888 6.782444 3.143249 0.000000 7.856831 4.755150 6.581545 4.014427 5.018791 2.267208 1.093555 2.270269 3.545129 4.504099 4.584076 4.744109 5.556815 5.294889 4.611163 5.712671 6.173373 4.721317 6.344022 4.422910 5.659861 5.152606 6.248455 6.029548 2.542682 1.838940 0.000000 8.643022 5.637816 7.981656 4.753545 6.874162 2.268748 2.272378 1.093415 3.534605 5.343648 5.625874 6.128766 6.955805 5.573530 6.490657 7.000648 6.518492 6.926417 7.166101 6.568765 8.032395 7.399458 8.725560 8.445658 2.538441 3.159797 2.579312 0.000000 9.188389 4.399879 7.003979 4.155710 6.422369 2.266801 2.262820 1.094781 2.804574 5.169587 4.720971 6.144458 6.208900 5.558168 6.383510 7.262219 6.769618 7.097500 7.522338 7.107155 8.091465 8.096671 8.974045 8.981674 3.145951 2.555103 3.154969 1.837336 0.000000 7.920686 2.244977 4.750997 2.085066 4.606572 2.168342 2.791426 2.734531 1.103115 3.403061 2.449952 4.529518 3.994770 3.991020 4.812910 5.790067 5.377400 5.928354 6.125855 6.346535 6.897818 7.588146 8.054541 8.365195 3.116986 2.605496 3.841336 3.770657 2.508991 0.000000 6.785121 3.583550 5.543798 2.139746 5.163190 2.175851 3.542559 3.142460 1.105364 2.814045 3.211775 4.193509 4.521638 2.744906 5.011294 5.152286 4.067748 6.172479 5.092524 6.379591 7.364733 7.690090 8.523218 8.671601 2.558499 3.842283 4.410988 3.866315 3.219940 1.782720 0.000000 5.916213 3.247366 2.043070 2.727070 2.158960 5.177829 5.713237 6.524741 4.179017 2.656114 2.205040 2.647951 1.108730 3.637360 2.675901 3.609075 4.391014 4.107232 4.355538 5.182816 4.736021 6.491685 6.137520 6.899812 5.406716 5.408556 6.210201 7.430009 6.771375 4.466214 4.587700 0.000000 4.951273 4.759152 5.802010 2.666796 5.202933 3.517725 4.957574 4.828238 2.753973 2.180070 3.883261 3.454482 4.602127 1.093529 4.746122 3.907214 2.157586 5.924422 3.409556 6.058729 7.214701 7.412873 8.380371 8.472047 3.250574 5.373195 5.541943 5.343889 5.182026 3.669091 2.116593 4.191793 0.000000 2.917409 6.410726 5.761150 4.683620 3.850649 5.871493 6.378594 7.317371 5.831438 3.450231 5.193669 2.177609 4.546145 3.907104 2.703667 1.093320 3.439901 2.779737 2.168795 2.833470 3.786162 3.852195 4.592099 4.623528 5.351210 6.639403 6.224524 7.765098 8.096490 6.684120 6.182823 4.152392 5.000495 0.000000 2.929174 6.884235 7.278663 4.632694 6.278896 5.362154 6.700756 6.716599 5.025151 3.458039 5.789643 3.949581 5.998985 2.177444 5.448931 3.441408 1.093586 6.304311 2.181402 6.152643 7.618151 7.345941 8.605188 8.490704 4.666481 7.270018 6.962379 6.984984 7.302287 6.041494 4.528802 5.317868 2.491147 4.341481 0.000000 8.592132 2.206188 0.997126 3.790348 2.788412 5.736855 5.679502 6.604015 4.781824 4.627519 2.405920 4.751009 1.974893 5.826527 4.038424 6.010866 6.887104 5.142410 6.943268 6.379103 5.275195 7.488057 6.573113 7.577396 6.409233 4.889302 6.294220 7.659047 6.544970 4.419013 5.502875 2.827460 6.117396 6.427156 7.827309 0.000000 4.690791 6.062348 6.339390 4.435974 4.017245 4.472103 4.533890 5.610689 5.098208 3.667589 5.101728 2.733152 5.049981 4.380631 2.777499 2.754835 4.399647 2.185457 3.667531 1.095349 3.445304 2.172817 3.920353 3.438460 3.909075 4.980125 4.020355 5.872725 6.558187 5.913837 5.708660 5.201845 5.297824 2.715303 5.314865 6.635421 0.000000 7.189772 5.529670 4.246455 5.409496 2.510886 6.719264 6.345213 7.779977 6.631182 5.233452 4.878171 4.114145 3.859969 6.522337 2.688981 4.691958 6.897709 2.165943 6.086766 3.432473 1.094409 3.920104 2.187172 3.449436 6.825650 5.961560 6.178263 8.495692 8.323679 6.899834 7.498481 4.346414 7.407196 4.284703 7.976147 4.578623 4.338208 0.000000 6.264684 8.113906 8.201445 6.808250 5.793939 6.536422 6.188434 7.354754 7.389998 6.147540 7.291425 5.095485 7.093300 6.854612 4.722724 4.898867 6.711310 3.449622 5.782754 2.175041 3.921486 1.095564 3.441295 2.179345 5.996221 6.592430 5.350041 7.425416 8.351608 8.102772 8.078026 7.353079 7.767588 4.400566 7.529309 8.441641 2.496987 5.015564 0.000000 8.310087 7.747156 6.734580 7.500917 4.889249 8.260765 7.637812 9.140971 8.543320 7.211531 7.158784 5.967380 6.320810 8.405356 4.686791 6.210303 8.574996 3.447658 7.564429 3.920667 2.172216 3.440249 1.095515 2.180811 8.222018 7.384542 7.135411 9.656459 9.823123 8.872281 9.451457 6.792582 9.354909 5.516198 9.610336 6.962118 5.015866 2.521832 4.347537 0.000000 7.925497 8.813636 8.368433 8.050875 6.129955 8.185884 7.572381 8.961691 8.848818 7.563706 8.121540 6.335406 7.596178 8.535816 5.433835 6.289816 8.499583 3.938598 7.443406 3.442383 3.441982 2.180464 2.183293 1.095732 7.890174 7.648083 6.791379 9.202441 9.833795 9.367107 9.686540 7.985383 9.499006 5.562255 9.426789 8.583749 4.342495 4.357740 2.512321 2.514134 0.000000 C19H17ClN2O2 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 0 323.66849999999977 AuxInfo=1/0/N:24,22,23,20,21,7,8,17,14,16,9,6,18,19,12,10,15,13,11,1,5,4,3,2/E:(2,3)(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,19.3,21.2,24.1/rA:41ClO1ONN2CCCCC3C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s4s6;s4;s2s4;s10;s3s5s11;s10;s5s12;s12;s14;s15;s1s16s17;s18;s18;s20;s21;s22s23;s6;s7;s7;s8;s8;s9;s9;s13;s14;s16;s17;s3;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2171018 0.1882314 0.1450839 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= 16653 NPrTT= 84809 LenC2= 14599 LenP2D= 46118. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.55D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 272 273 273 273 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1452.42588455307 -1452.27542974808 0.150454804991 -1452.60337931401 -0.327949565932 -1452.73013787440 -0.126758560392 -1452.80480741851 -0.074669544110 -1452.81046470956 -0.005657291053 -1452.81136959480 -0.000904885237 -1452.81160606528 -0.000236470474 -1452.81163310047 -0.000027035197 -1452.81163497455 -0.000001874082 -1452.81172922728 -0.000094252723 -1452.81172942618 -0.000000198901 -1452.81172970078 -0.000000274598 -1452.81173043928 -0.000000738503 -1452.81173050125 -0.000000061969 -1452.81173050353 -0.000000002286 -1452.81173050405 -0.000000000513 -1452.81173050413 -0.000000000081 -1452.81173050410 0.000000000027 -1452.81173050 19 1.446643899180e+03 -7.660388970954e+03 2.632720509104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489311. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.89D+02 1.16D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 1.36D+02 1.52D+00. 123 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 7.13D-01 1.58D-01. 123 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 7.58D-04 1.99D-03. 96 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 2.03D-07 2.52D-05. 13 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 2.44D-11 3.05D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 4.13D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.80D-14 Solved reduced A of dimension 604 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.585 3.060 257.448 -24.676 15.813 184.033 518.938 -22.944 493.677 -82.280 74.307 339.478 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5335.600S 2017-11-15T14:37:13.000+01:00 -100.71924 -18.76195 -18.75697 -14.06664 -14.00946 -10.01977 -9.99182 -9.98823 -9.98701 -9.97083 -9.95540 -9.95213 -9.94705 -9.94446 -9.94421 -9.92899 -9.92322 -9.91975 -9.91885 -9.91777 -9.91551 -9.91232 -9.91090 -9.90630 -9.19821 -7.02407 -7.01022 -7.00981 -0.98168 -0.93613 -0.89798 -0.85927 -0.82989 -0.79348 -0.78690 -0.77902 -0.72841 -0.70473 -0.69787 -0.68502 -0.67918 -0.63612 -0.61326 -0.58719 -0.56658 -0.55729 -0.54616 -0.53838 -0.53496 -0.51126 -0.49994 -0.48070 -0.46939 -0.46387 -0.45473 -0.45099 -0.43834 -0.42816 -0.42558 -0.42230 -0.41359 -0.40497 -0.39195 -0.38319 -0.38228 -0.37571 -0.37488 -0.36469 -0.36024 -0.35099 -0.34365 -0.33073 -0.32803 -0.32090 -0.31692 -0.31043 -0.30519 -0.28542 -0.28493 -0.27191 -0.26453 -0.26303 -0.26048 -0.24380 -0.23708 -0.23329 -0.22497 -0.22083 -0.21250 -0.10190 -0.07767 -0.06919 -0.04644 -0.03966 -0.03125 -0.00462 0.05425 0.06112 0.06685 0.07147 0.08040 0.08802 0.09022 0.09309 0.09683 0.09897 0.10881 0.11306 0.12258 0.12344 0.13008 0.13167 0.13606 0.14044 0.14398 0.14867 0.16249 0.16823 0.17002 0.18024 0.18490 0.19594 0.19902 0.19921 0.20729 0.20911 0.21535 0.22046 0.23275 0.24125 0.24246 0.24992 0.25813 0.26276 0.26625 0.27175 0.27435 0.28094 0.28407 0.28859 0.29149 0.30154 0.30478 0.30759 0.31396 0.32297 0.32598 0.33099 0.33962 0.34155 0.34253 0.34740 0.35163 0.36107 0.36378 0.36646 0.37346 0.37654 0.38110 0.38480 0.38924 0.39198 0.40201 0.40702 0.41322 0.41745 0.42307 0.42721 0.43116 0.43978 0.44097 0.44455 0.44755 0.46840 0.47105 0.47540 0.48868 0.49413 0.50059 0.51378 0.52143 0.52950 0.54326 0.55453 0.55707 0.57169 0.58625 0.59293 0.60352 0.60740 0.61394 0.62374 0.62884 0.63309 0.64399 0.65897 0.66829 0.67879 0.68562 0.68711 0.70896 0.71869 0.74068 0.75000 0.77725 0.79368 0.80173 0.81825 0.82921 0.84362 0.86790 0.87971 0.88689 0.89664 0.90275 0.91448 0.92674 0.92791 0.95187 0.95338 0.95715 0.96898 0.97475 0.98748 1.00615 1.01472 1.02991 1.04701 1.06149 1.07058 1.08889 1.09833 1.11109 1.12558 1.12698 1.14367 1.15261 1.18213 1.19604 1.22212 1.22466 1.24888 1.25687 1.27116 1.29223 1.33156 1.34254 1.38824 1.44204 1.48797 1.49853 1.56907 1.69052 1.74708 5.86075 5.89352 5.89578 8.80549 22.24582 22.39380 22.42989 22.44328 22.50826 22.54356 22.54884 22.55554 22.57268 22.58254 22.61379 22.62013 22.63874 22.66199 22.67545 22.67900 22.70190 22.75769 22.76876 31.52977 31.55520 41.53361 41.54869 217.70980 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 Cl O O 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 -0.039880 -0.257905 -0.406547 -0.206049 -0.022229 -0.115517 -0.473581 -0.506072 -0.439084 0.271281 0.091231 0.229651 -0.286907 -0.328749 -0.030800 -0.332071 -0.237263 0.318090 -0.142124 -0.363926 -0.377586 -0.236484 -0.229086 -0.236514 0.248098 0.249620 0.235273 0.248479 0.227228 0.257284 0.218026 0.266250 0.247823 0.299652 0.263636 0.371047 0.250540 0.280115 0.230199 0.232144 0.232705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O N N C C C C C C C C C C C C C C C C C C C -0.039880 -0.257905 -0.035499 -0.206049 -0.022229 0.132581 0.011312 -0.030365 0.036227 0.271281 0.091231 0.229651 -0.020657 -0.080926 -0.030800 -0.032418 0.026372 0.318090 -0.142124 -0.113386 -0.097471 -0.006284 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