Gaussian 09 GINC-KIMIK2030 CBGUSER 000185598 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.1861999999998 0 1 AuxInfo=1/0/N:13,17,22,20,21,18,19,8,9,10,16,6,7,12,11,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41OOO1O1NCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s1s10s11;s5;s2s3s11;s1s4;s15;s2;s16;s16;s18;s19;s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31512.inp" -scrdir="/scratch/" chk=000185598.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 000185598 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 12 15 14 17 14 15 6 7 13 8 10 23 9 11 24 9 25 26 27 28 12 29 30 12 14 31 32 33 16 18 19 34 35 36 20 37 21 38 22 39 22 40 41 1.3865 1.4045 1.3885 1.4531 1.2135 1.2042 1.501 1.5021 1.4823 1.5546 1.5562 1.1091 1.5541 1.5335 1.1122 1.5472 1.1028 1.0994 1.1002 1.1025 1.4935 1.1159 1.1094 1.3552 1.4592 1.1001 1.1016 1.1043 1.4761 1.4066 1.4034 1.097 1.0938 1.0934 1.3949 1.0932 1.3968 1.0997 1.4008 1.0895 1.3987 1.0893 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 14 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 25 7 7 7 8 8 27 6 6 6 12 12 29 7 7 12 1 1 10 5 5 5 31 31 32 2 2 3 1 1 4 15 15 18 2 2 2 34 34 35 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 17 7 13 13 8 10 23 10 23 23 9 11 24 11 24 24 9 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 12 14 14 10 11 11 31 32 33 32 33 33 3 11 11 4 16 16 18 19 19 34 35 36 35 36 36 20 37 37 21 38 38 22 39 39 22 40 40 21 41 41 124.7095 115.8272 102.0453 116.0416 115.6024 101.1738 112.0097 110.3632 110.2697 112.7264 110.0614 101.2004 111.0598 110.8727 108.9775 113.452 110.9135 104.8446 110.2673 112.1913 110.8106 111.8871 106.9046 104.4952 111.7189 110.3461 112.2034 111.1922 106.9539 111.3164 109.9767 110.5526 110.5422 110.1258 104.1006 117.1424 115.2848 127.5677 119.2968 115.9326 124.5533 115.491 109.0645 108.2132 108.6401 107.7956 107.3438 120.0487 112.0764 127.8697 121.664 108.5569 129.7784 118.0026 121.5258 120.4715 110.7382 103.1452 108.2637 111.6231 110.3707 112.442 119.5378 119.7558 120.7063 119.5541 119.3458 121.0993 120.0343 119.9517 120.014 120.0521 119.8746 120.0733 120.3496 119.7563 119.8941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 15 15 12 12 17 17 14 14 14 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 5 5 5 10 10 10 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 11 11 11 24 24 24 5 5 9 9 24 24 6 6 6 25 25 25 26 26 26 6 6 29 29 30 30 7 7 14 14 7 7 12 12 1 1 4 4 15 15 19 19 15 15 18 18 16 16 37 37 16 16 38 38 18 18 39 39 19 19 40 40 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 15 15 14 14 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 10 11 4 16 3 11 34 35 36 8 10 23 8 10 23 9 11 24 9 11 24 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 12 29 30 12 29 30 12 29 30 8 27 28 8 27 28 8 27 28 12 14 12 14 12 14 7 27 28 7 27 28 7 27 28 1 11 1 11 1 11 1 10 1 10 2 3 2 3 18 19 18 19 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 22.8463 -162.2664 2.8934 -177.3825 -1.6166 177.6218 -37.8161 -157.3578 83.309 -48.8708 68.564 -168.4326 -175.4579 -58.0232 64.9802 49.3084 -66.2536 169.9528 176.1804 60.6184 -63.1752 63.3802 -59.2632 -175.7345 -56.0716 -178.715 64.8136 28.9869 -90.3324 150.6293 -89.7097 150.971 31.9327 146.8452 27.5259 -91.5124 -37.7301 -160.5927 85.0054 74.115 -48.7476 -163.1494 -160.9041 76.2333 -38.1685 -29.8756 -151.4177 89.7346 87.2195 -34.3226 -153.1702 -148.6797 89.7782 -29.0695 35.0113 -145.7505 -75.6307 103.6076 158.7816 -21.9802 0.5526 121.7744 -118.4864 119.5067 -119.2715 0.4678 -121.2889 -0.0671 119.6721 176.7152 2.2993 -60.7473 124.8368 53.7347 -120.6812 -175.7565 -1.1712 5.1125 179.6978 -172.6737 6.4911 6.471 -174.3641 178.0752 -1.9681 -2.2303 177.7263 -179.8133 0.2311 0.2295 -179.726 179.7914 -0.5374 -0.253 179.4182 -0.0559 179.98 179.8992 -0.0649 0.1029 -179.8331 -179.5623 0.5016 -0.0929 179.9452 179.8712 -0.0908 0.0693 -179.9688 -179.9948 -0.0329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 12819 LenP2D= 40741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.67D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00181 0.00378 0.00576 0.00851 0.00919 0.01104 0.01300 0.01572 0.01721 0.01751 0.01852 0.01937 0.02030 0.02077 0.02092 0.02102 0.02108 0.02111 0.02119 0.02127 0.02177 0.02569 0.03237 0.03998 0.04237 0.04637 0.04923 0.05046 0.05149 0.05388 0.05606 0.05878 0.06399 0.06535 0.06710 0.06822 0.06856 0.06992 0.07491 0.08493 0.09112 0.09208 0.09721 0.10163 0.10311 0.10559 0.12637 0.15521 0.15892 0.15953 0.15998 0.16000 0.16001 0.16005 0.16009 0.16020 0.16134 0.16162 0.16237 0.18057 0.21801 0.21998 0.22005 0.23013 0.23565 0.24284 0.24628 0.24793 0.24962 0.25267 0.25496 0.25912 0.26749 0.26882 0.27415 0.27764 0.28974 0.29027 0.30902 0.32018 0.32423 0.32634 0.32713 0.32735 0.33220 0.33376 0.33408 0.33504 0.33636 0.33689 0.33770 0.33793 0.34049 0.34400 0.34438 0.34454 0.34524 0.34728 0.34877 0.34913 0.35617 0.36552 0.37527 0.39492 0.41415 0.41796 0.43931 0.45178 0.45740 0.45867 0.47579 0.47876 0.51121 0.55799 0.85229 1.00360 RFO step: Lambda=-1.39576987D-08. 1 2 0.00110642 0.00000071 0.00000041 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.70083 2.67620 2.64330 2.80249 2.38218 2.36385 2.81997 2.80535 2.78156 2.95002 2.95639 2.08717 2.93736 2.92972 2.08272 2.96541 2.08385 2.08546 2.08453 2.08413 2.85745 2.09121 2.09641 2.58167 2.80150 2.10881 2.08832 2.08704 2.81262 2.68290 2.68193 2.08458 2.07677 2.08457 2.66336 2.06945 2.66599 2.06575 2.67564 2.06967 2.67489 2.06988 2.07083 2.06932 2.01051 1.78472 2.05111 2.05081 1.77887 1.94070 1.92644 1.94167 1.96531 1.90844 1.76151 1.95580 1.95071 1.91780 1.97927 1.89705 1.82543 1.92704 1.94036 1.93171 1.95491 1.88480 1.79575 1.96188 1.90737 1.96549 1.93750 1.89450 1.93506 1.91463 1.95217 1.90157 1.89664 1.86174 2.05214 2.02180 2.20924 2.00317 2.12100 2.15273 2.00286 1.90362 1.90331 1.88792 1.87907 1.88366 2.13086 1.99052 2.16070 2.14034 1.94206 2.20076 2.05740 2.13099 2.09476 1.92440 1.82494 1.92659 1.94197 1.90309 1.94215 2.09415 2.07104 2.11800 2.09007 2.08009 2.11301 2.09420 2.09349 2.09550 2.09752 2.09194 2.09372 2.09567 2.09364 2.09388 1.36386 -1.89417 -0.04568 3.10267 0.01905 3.11186 -1.04452 -3.13355 1.05928 -0.82495 1.24553 -2.91644 -3.09814 -1.02766 1.09356 0.91469 -1.12506 3.02381 -3.09512 1.14832 -0.98600 1.09607 -1.02478 -3.07798 -1.04652 3.11582 1.06262 0.40731 -1.67122 2.52038 -1.66248 2.54217 0.45059 2.47124 0.39271 -1.69888 -0.73266 -2.83366 1.38733 1.23715 -0.86385 -2.92604 -2.86434 1.31785 -0.74435 -0.62510 -2.74395 1.43469 1.44243 -0.67642 -2.78097 -2.71385 1.45048 -0.65407 0.52937 -2.60653 -1.41403 1.73326 2.69397 -0.44193 0.13056 2.24695 -1.90790 2.20594 -1.96086 0.16748 -1.97285 0.14355 2.27188 3.09525 0.07248 -1.07919 2.18122 0.94294 -2.07983 -2.98829 0.02670 0.14692 -3.12127 -2.76314 0.32871 0.38473 -2.80660 3.08167 -0.06905 -0.05289 3.07958 3.13537 -0.00405 0.00271 -3.13671 -3.13528 -0.00032 -0.00301 3.13195 -0.00053 3.14073 3.13883 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0.00027 0.00040 0.00036 0.00038 0.00011 0.00010 0.00011 0.00001 0.00000 0.00000 0.00051 0.00051 0.00053 0.00063 0.00063 0.00064 -0.00055 -0.00069 -0.00074 -0.00049 -0.00064 -0.00068 -0.00059 -0.00073 -0.00077 -0.00046 -0.00057 -0.00060 -0.00043 -0.00054 -0.00057 -0.00038 -0.00049 -0.00052 -0.00048 -0.00052 -0.00059 -0.00049 -0.00054 -0.00061 -0.00046 -0.00051 -0.00058 -0.00012 0.00003 -0.00010 0.00005 -0.00013 0.00002 0.00062 0.00077 0.00083 0.00081 0.00096 0.00102 0.00080 0.00095 0.00101 0.00026 0.00044 0.00043 0.00061 0.00037 0.00055 0.00003 -0.00016 -0.00014 -0.00032 0.00112 0.00116 0.00128 0.00132 -0.00037 -0.00038 -0.00036 -0.00037 0.00002 0.00004 0.00003 0.00005 0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00002 0.00003 2.70088 2.67618 2.64335 2.80243 2.38213 2.36388 2.82003 2.80536 2.78161 2.95012 2.95622 2.08717 2.93734 2.92971 2.08273 2.96536 2.08384 2.08546 2.08453 2.08413 2.85748 2.09120 2.09645 2.58166 2.80148 2.10880 2.08831 2.08704 2.81260 2.68290 2.68195 2.08458 2.07678 2.08457 2.66335 2.06945 2.66598 2.06576 2.67564 2.06967 2.67488 2.06988 2.07083 2.06931 2.01056 1.78469 2.05107 2.05077 1.77896 1.94062 1.92636 1.94162 1.96532 1.90854 1.76149 1.95579 1.95071 1.91783 1.97927 1.89705 1.82543 1.92718 1.94025 1.93177 1.95480 1.88481 1.79571 1.96203 1.90721 1.96548 1.93748 1.89456 1.93497 1.91479 1.95216 1.90162 1.89658 1.86169 2.05215 2.02186 2.20917 2.00323 2.12090 2.15275 2.00287 1.90360 1.90329 1.88793 1.87908 1.88367 2.13089 1.99045 2.16075 2.14035 1.94205 2.20076 2.05741 2.13097 2.09478 1.92438 1.82497 1.92665 1.94192 1.90309 1.94213 2.09415 2.07103 2.11801 2.09005 2.08007 2.11304 2.09419 2.09350 2.09549 2.09752 2.09195 2.09372 2.09568 2.09364 2.09387 1.36268 -1.89552 -0.04527 3.10309 0.01919 3.11204 -1.04604 -3.13502 1.05778 -0.82466 1.24579 -2.91617 -3.09775 -1.02730 1.09393 0.91480 -1.12496 3.02391 -3.09511 1.14832 -0.98600 1.09658 -1.02427 -3.07745 -1.04589 3.11645 1.06327 0.40676 -1.67191 2.51965 -1.66298 2.54153 0.44991 2.47065 0.39198 -1.69965 -0.73312 -2.83423 1.38673 1.23672 -0.86438 -2.92661 -2.86472 1.31736 -0.74487 -0.62558 -2.74447 1.43409 1.44194 -0.67696 -2.78158 -2.71431 1.44998 -0.65464 0.52925 -2.60650 -1.41413 1.73331 2.69384 -0.44191 0.13117 2.24772 -1.90707 2.20675 -1.95989 0.16850 -1.97204 0.14450 2.27289 3.09551 0.07292 -1.07876 2.18184 0.94331 -2.07928 -2.98826 0.02654 0.14678 -3.12160 -2.76203 0.32987 0.38602 -2.80528 3.08130 -0.06943 -0.05325 3.07921 3.13539 -0.00401 0.00274 -3.13666 -3.13528 -0.00030 -0.00301 3.13197 -0.00055 3.14072 3.13879 -0.00312 0.00111 3.14090 -3.13374 0.00605 -0.00135 3.14146 3.14056 0.00019 0.00107 3.14144 -3.13872 0.00165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.005318 0.001106 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.470181e-08 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 12 15 14 17 14 15 6 7 13 8 10 23 9 11 24 9 25 26 27 28 12 29 30 12 14 31 32 33 16 18 19 34 35 36 20 37 21 38 22 39 22 40 41 1.4292 1.4162 1.3988 1.483 1.2606 1.2509 1.4923 1.4845 1.4719 1.5611 1.5645 1.1045 1.5544 1.5503 1.1021 1.5692 1.1027 1.1036 1.1031 1.1029 1.5121 1.1066 1.1094 1.3662 1.4825 1.1159 1.1051 1.1044 1.4884 1.4197 1.4192 1.1031 1.099 1.1031 1.4094 1.0951 1.4108 1.0931 1.4159 1.0952 1.4155 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 14 6 6 7 5 5 5 8 8 10 5 5 5 9 9 11 6 6 6 9 9 25 7 7 7 8 8 27 6 6 6 12 12 29 7 7 12 1 1 10 5 5 5 31 31 32 2 2 3 1 1 4 15 15 18 2 2 2 34 34 35 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 15 17 7 13 13 8 10 23 10 23 23 9 11 24 11 24 24 9 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 12 14 14 10 11 11 31 32 33 32 33 33 3 11 11 4 16 16 18 19 19 34 35 36 35 36 36 20 37 37 21 38 38 22 39 39 22 40 40 21 41 41 118.5635 115.1939 102.257 117.52 117.5027 101.922 111.1936 110.3769 111.2494 112.6039 109.3458 100.9273 112.0589 111.7675 109.882 113.4035 108.6928 104.5895 110.4115 111.1743 110.6789 112.0082 107.9908 102.8889 112.4073 109.284 112.6142 111.0107 108.5466 110.8707 109.7004 111.8513 108.9518 108.6693 106.6698 117.5787 115.8405 126.5799 114.7732 121.5244 123.3422 114.7557 109.0695 109.0514 108.1697 107.6625 107.9259 122.0894 114.0483 123.7988 122.6325 111.2721 126.0941 117.8803 122.0965 120.0212 110.2601 104.5614 110.3855 111.2666 109.039 111.2768 119.9859 118.6617 121.3523 119.7523 119.1802 121.0664 119.9886 119.9481 120.0633 120.179 119.8595 119.9614 120.0728 119.9569 119.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 15 15 12 12 17 17 14 14 14 7 7 7 13 13 13 6 6 6 13 13 13 6 6 6 7 7 7 5 5 5 10 10 10 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 11 11 11 24 24 24 5 5 9 9 24 24 6 6 6 25 25 25 26 26 26 6 6 29 29 30 30 7 7 14 14 7 7 12 12 1 1 4 4 15 15 19 19 15 15 18 18 16 16 37 37 16 16 38 38 18 18 39 39 19 19 40 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 15 15 14 14 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 10 11 4 16 3 11 34 35 36 8 10 23 8 10 23 9 11 24 9 11 24 31 32 33 31 32 33 9 25 26 9 25 26 9 25 26 12 29 30 12 29 30 12 29 30 8 27 28 8 27 28 8 27 28 12 14 12 14 12 14 7 27 28 7 27 28 7 27 28 1 11 1 11 1 11 1 10 1 10 2 3 2 3 18 19 18 19 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 78.1437 -108.5277 -2.6171 177.7698 1.0917 178.2965 -59.8467 -179.5391 60.6924 -47.2664 71.3638 -167.0997 -177.5106 -58.8803 62.6562 52.408 -64.4611 173.2513 -177.3372 65.7937 -56.4939 62.7999 -58.7158 -176.3552 -59.9612 178.5232 60.8838 23.3373 -95.7538 144.4073 -95.2533 145.6556 25.8167 141.5915 22.5004 -97.3385 -41.9782 -162.3566 79.4882 70.8836 -49.4947 -167.65 -164.1146 75.5071 -42.6481 -35.8155 -157.2167 82.2015 82.6453 -38.7559 -159.3376 -155.4923 83.1065 -37.4752 30.3309 -149.3429 -81.0178 99.3083 154.3533 -25.3206 7.4805 128.7408 -109.3147 126.3908 -112.3488 9.5956 -113.0357 8.2246 130.1691 177.3447 4.1526 -61.833 124.9748 54.0266 -119.1655 -171.2163 1.5298 8.4181 -178.8358 -158.3164 18.8337 22.0435 -160.8063 176.5666 -3.9565 -3.0302 176.4467 179.6435 -0.2321 0.1553 -179.7203 -179.6383 -0.0186 -0.1723 179.4474 -0.0304 179.9504 179.8417 -0.1775 0.065 179.9614 -179.5474 0.3491 -0.0771 179.9932 179.9421 0.0125 0.0597 179.9894 -179.8366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 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8.521128 8.345575 9.266763 9.266639 7.067011 6.864143 6.192979 8.365546 6.599911 4.715167 3.440809 5.884206 3.924973 2.174574 3.444858 1.095335 2.179907 9.152170 8.753369 10.325458 8.952616 9.096082 10.292630 7.182522 6.772250 7.304166 8.952230 8.854774 6.963369 5.345800 5.793811 5.019818 2.520264 4.349560 0.000000 6.101258 6.927076 9.069620 6.205076 10.264572 9.801873 9.840054 10.311931 10.459059 8.277043 8.319143 7.521992 10.186856 8.094972 5.410083 3.922492 7.090994 3.438795 3.441544 2.180635 2.180418 1.095839 10.416547 10.388967 11.339852 9.750713 10.119417 11.539709 8.066247 8.121933 9.196444 10.748125 10.805415 8.043579 6.264925 7.297041 4.356432 4.353610 2.511753 2.509944 0.000000 0.5092804 0.1726610 0.1521841 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 12744 LenP2D= 40322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.42D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.10925146802 -1013.23406513605 -0.124813668021 -1013.27696521639 -0.042900080347 -1012.84160747358 0.435357742810 -1013.48735577651 -0.645748302928 -1013.51852630677 -0.031170530263 -1013.52179931720 -0.003273010424 -1013.52208393192 -0.000284614722 -1013.52212448407 -0.000040552151 -1013.52213337829 -0.000008894220 -1013.52230865700 -0.000175278710 -1013.52230836612 0.000000290882 -1013.52230907076 -0.000000704640 -1013.52230920501 -0.000000134254 -1013.52230925181 -0.000000046793 -1013.52230925403 -0.000000002222 -1013.52230925426 -0.000000000237 -1013.52230925428 -0.000000000014 -1013.52230925431 -0.000000000029 -1013.52230925 19 1.009679342969e+03 -6.067880415919e+03 2.193802121953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.29414401e+00 1.57386465e-01 -2.06004605e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008841721 -0.003077774 -0.008101981 0.010480783 0.006094940 0.004137172 -0.048604084 -0.052445359 -0.001772955 -0.001615541 0.070546040 0.024176157 0.003367732 0.000131048 -0.001622984 -0.004081711 -0.003252173 0.001467377 -0.005720221 0.004393131 -0.003360902 -0.003322158 0.008473424 -0.000587643 -0.007403698 -0.010539872 0.003658477 -0.007292925 0.017848154 0.001452210 -0.026647387 -0.007356622 -0.000362436 0.009043959 0.001854808 0.000609180 -0.012831710 -0.000830715 0.003115245 0.038342739 0.043672978 -0.000575999 0.008220492 -0.055090362 -0.018558342 -0.003351036 0.008523351 0.002428748 0.002636419 -0.002062040 0.004369331 -0.000809779 0.009163561 0.002630951 -0.011035682 -0.013002827 -0.003321120 0.008222890 0.006695683 0.001376064 -0.000278637 -0.008526616 -0.002273411 0.012122322 -0.003633790 -0.001734795 0.001752371 -0.002724683 0.000968212 0.004559697 0.004958134 0.002232933 -0.000700577 -0.000341770 -0.001048825 0.002856166 0.002227772 0.000692613 0.001776494 -0.001589571 0.000819107 -0.001144562 0.000052471 -0.001172595 -0.004596650 -0.005440595 -0.005592586 0.001848581 -0.002089438 -0.000646341 0.008581230 -0.000588822 -0.000416985 -0.000367030 0.002167733 -0.000688604 0.000333601 -0.000697011 -0.000577195 -0.000738100 -0.004201610 0.001271196 0.005592440 -0.004773370 0.000853892 0.002898273 -0.007584289 -0.003865017 -0.001586540 0.001148353 0.000399405 0.003450198 0.004734820 0.000960479 0.003170598 0.002265077 0.000361890 0.000713736 -0.003940443 -0.001128264 0.003315584 -0.001161724 -0.000571660 0.070546040 0.013052656 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.54375737158 -1013.54378776721 -0.000030395629 -1013.54378776039 0.000000006821 -1013.54378785233 -0.000000091944 -1013.54378793735 -0.000000085020 -1013.54378794565 -0.000000008305 -1013.54378794599 -0.000000000331 -1013.54378794600 -0.000000000011 -1013.54378794602 -0.000000000028 -1013.54378795 9 1.008640623563e+03 -6.018303255542e+03 2.169743445854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.814291 -18.802969 -18.765623 -18.754853 -13.988596 -10.037870 -10.026325 -9.982272 -9.946423 -9.934462 -9.932389 -9.930920 -9.925503 -9.923615 -9.922540 -9.922263 -9.921641 -9.921564 -9.909428 -9.908677 -9.891269 -9.890853 -1.017563 -1.001872 -0.942945 -0.923094 -0.860706 -0.794211 -0.745218 -0.709675 -0.705937 -0.696281 -0.690035 -0.657786 -0.618741 -0.603921 -0.602002 -0.568159 -0.555508 -0.531477 -0.517968 -0.506094 -0.490633 -0.471134 -0.448046 -0.440674 -0.431952 -0.428631 -0.420305 -0.416569 -0.410992 -0.400215 -0.398543 -0.396719 -0.389042 -0.388081 -0.385728 -0.369008 -0.359542 -0.358124 -0.349242 -0.346490 -0.334302 -0.329416 -0.323086 -0.320305 -0.313400 -0.308847 -0.303615 -0.300652 -0.290623 -0.284960 -0.261593 -0.250462 -0.243340 -0.242227 -0.241112 -0.227386 -0.219773 -0.166083 -0.094095 -0.080581 -0.051414 -0.003125 0.018783 0.048178 0.056549 0.081605 0.089819 0.094176 0.097436 0.100902 0.102497 0.109346 0.118668 0.121722 0.122240 0.129759 0.132036 0.139780 0.145931 0.151340 0.151949 0.155186 0.158444 0.170804 0.173298 0.174412 0.179296 0.189835 0.190879 0.193150 0.200441 0.206681 0.209255 0.220115 0.222449 0.225635 0.227620 0.236608 0.244189 0.253015 0.258592 0.259994 0.265930 0.270660 0.274037 0.279804 0.285054 0.295005 0.301491 0.303848 0.306654 0.314471 0.321937 0.325487 0.330293 0.339961 0.347826 0.350021 0.353535 0.361726 0.368012 0.375600 0.379142 0.386354 0.386801 0.388142 0.400543 0.402286 0.407867 0.413372 0.422842 0.427510 0.435504 0.440847 0.446827 0.455101 0.460094 0.470448 0.476862 0.485775 0.489232 0.493312 0.510317 0.517972 0.526491 0.533097 0.553291 0.566875 0.581984 0.590784 0.597029 0.601742 0.606473 0.616997 0.644204 0.650494 0.655612 0.692366 0.713548 0.718054 0.746847 0.758147 0.766496 0.775069 0.810508 0.815842 0.828317 0.849506 0.854711 0.877024 0.882109 0.890617 0.896986 0.906674 0.923891 0.935894 0.950656 0.955127 0.966971 0.980867 1.004554 1.017875 1.026373 1.039359 1.041093 1.067042 1.073551 1.088854 1.100542 1.107535 1.112249 1.117528 1.124934 1.148738 1.161411 1.173974 1.180552 1.196480 1.201605 1.222595 1.243528 1.266549 1.269099 1.298190 1.327706 1.339986 1.416958 1.481289 1.510541 1.547972 1.669650 1.699652 1.740399 1.824334 22.270617 22.352415 22.470858 22.508182 22.529943 22.540899 22.575558 22.583226 22.588516 22.608126 22.651631 22.656545 22.668261 22.675032 22.693018 22.755092 22.761443 31.543568 41.512729 41.539196 41.554139 41.577358 29.114527 29.115831 29.116707 29.117094 22.048380 15.956538 15.955907 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13232 0.85932 0.94180 0.91747 0.99277 1.26531 1.18036 0.19453 0.43688 0.39082 1.13242 0.85924 0.95329 0.89690 1.07198 1.10835 1.22879 0.25682 0.32023 0.43751 1.13253 0.85916 0.97497 0.86017 1.19583 1.13102 1.04715 0.38233 0.27770 0.39085 1.13253 0.85914 0.97577 0.85855 1.28948 1.03116 1.05642 0.41414 0.34052 0.27149 1.15944 0.83082 0.83514 0.74863 1.20291 0.89487 0.90692 0.40067 0.05629 0.02894 1.17441 0.81404 0.73021 0.58902 0.83965 0.85394 0.87716 0.09404 0.10173 0.08965 1.17437 0.81394 0.72684 0.65410 0.84332 0.90647 0.83942 0.11620 0.16076 0.04471 1.17431 0.81420 0.72533 0.62369 0.93160 0.86842 0.85320 0.19668 0.14751 0.09815 1.17433 0.81414 0.72860 0.61932 0.92991 0.83882 0.87823 0.24250 0.09543 0.13316 1.17424 0.81413 0.72351 0.65322 0.88696 0.87225 0.92922 0.09843 0.16478 0.24777 1.17433 0.81380 0.74596 0.45741 0.91095 0.87669 0.81697 -0.11030 -0.04952 0.22976 1.17451 0.81381 0.76685 0.39733 0.74082 0.94270 0.80412 -0.08588 0.04459 0.15988 1.17426 0.81436 0.73298 0.69719 0.94160 0.94556 0.80084 0.21600 0.22511 0.09266 1.17460 0.81376 0.79953 0.28322 0.78755 0.91402 0.74998 0.06975 0.10694 0.17250 1.17464 0.81381 0.80763 0.24311 0.88537 0.75663 0.79573 0.08731 0.13817 0.11535 1.17434 0.81390 0.75373 0.47242 0.88576 0.83910 0.88846 -0.07885 0.09515 -0.07619 1.17437 0.81431 0.75191 0.67150 0.93515 0.73608 0.95678 0.18752 0.07838 0.19380 1.17441 0.81401 0.75587 0.55813 0.91823 0.80042 0.88445 0.02719 0.21017 0.19166 1.17441 0.81398 0.75598 0.56826 0.94544 0.79237 0.86456 0.08416 0.18596 0.14808 1.17441 0.81415 0.75538 0.52730 0.93019 0.80568 0.87105 0.06958 0.17840 0.09931 1.17441 0.81413 0.75540 0.52191 0.91294 0.81152 0.88173 -0.03955 0.21612 0.17400 1.17445 0.81415 0.75992 0.52702 0.94147 0.79075 0.85944 0.13508 0.15825 0.06174 0.51949 0.24397 0.51288 0.20015 0.51594 0.25720 0.51444 0.26021 0.51423 0.26471 0.51571 0.23994 0.50546 0.22004 0.50940 0.24563 0.51126 0.28457 0.51251 0.26523 0.51192 0.25580 0.50971 0.24760 0.51289 0.25272 0.51009 0.25040 0.51058 0.21995 0.51154 0.21580 0.51519 0.25014 0.51523 0.25190 0.51525 0.25094 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.311576 -0.265533 -0.251716 -0.229191 -0.064617 -0.163858 -0.280124 -0.433097 -0.454449 -0.564493 0.133946 0.241263 -0.640569 0.128142 0.182241 0.232169 -0.499811 -0.334563 -0.333217 -0.225456 -0.222620 -0.222274 0.236543 0.286972 0.226858 0.225355 0.221061 0.244351 0.274500 0.244977 0.204163 0.222262 0.232278 0.242697 0.234383 0.239516 0.269471 0.272656 0.234668 0.232877 0.233813 0.00000 1.20920390e+00 2.54766698e-01 -5.73118094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0735 0.6476 -1.4567 3.4623 -115.5325 -127.9667 -124.3697 -11.0141 -0.6012 -2.0604 7.0905 -5.3437 -1.7467 -11.0141 -0.6012 -2.0604 160.6792 1.7776 18.7177 25.5968 16.3849 7.2222 2.7301 -13.4143 14.5520 11.6337 -6560.4990 -1859.1671 -963.7911 70.6101 -9.7997 -115.7464 27.9422 62.5908 61.4679 -1547.0389 -1263.6780 -447.7841 114.2943 51.5003 -12.3355 0 -1013.5437879 7.416E-9 1.104E-5 5.271589,-3.9729338,-1.2986552,-8.1886894,-0.4469663,-1.5318576 C01 [X(C17H19N1O4)] 1.2092039 0.2547667 -0.5731181 @ -0.000024719 -0.000015641 0.000013497 0.000015375 -0.000010156 0.000021237 0.000012531 0.000004664 -0.000018137 -0.000002679 -0.000006240 0.000003853 0.000008267 -0.000015585 -0.000006590 0.000035348 -0.000000450 -0.000001196 -0.000005453 0.000026090 0.000001223 -0.000004921 0.000007833 0.000012309 0.000006612 -0.000011134 0.000014227 -0.000056845 0.000006751 0.000028738 -0.000007849 -0.000024645 0.000000332 0.000027331 0.000003818 -0.000022187 -0.000002774 0.000005401 0.000009896 -0.000029239 0.000012804 -0.000004929 0.000024188 0.000011034 -0.000001667 -0.000010135 0.000005239 0.000005582 -0.000001837 0.000006007 -0.000018157 0.000006128 -0.000001120 -0.000004323 0.000008399 -0.000007284 -0.000011530 -0.000003393 -0.000001268 -0.000003730 -0.000004837 0.000004509 -0.000000134 -0.000003213 0.000002564 -0.000001141 -0.000005479 -0.000000377 0.000006208 -0.000000746 -0.000005095 -0.000000186 0.000001955 -0.000006160 0.000005724 0.000003033 -0.000007245 0.000003870 0.000001931 0.000001434 0.000002220 0.000000427 0.000000572 -0.000002930 0.000010127 0.000003639 -0.000006560 0.000003719 0.000002773 -0.000003645 0.000001044 0.000002368 -0.000000566 0.000000886 0.000004548 0.000004620 -0.000002213 0.000004639 0.000001500 0.000004873 -0.000000366 -0.000003799 0.000003175 -0.000003360 -0.000008786 -0.000003491 -0.000003412 -0.000001675 -0.000000332 -0.000003543 0.000000453 -0.000003939 0.000003894 -0.000002278 0.000000953 -0.000002250 -0.000003164 -0.000000722 0.000003457 -0.000003283 -0.000001483 0.000001291 -0.000004891 282.1861999999998 AuxInfo=1/0/N:13,17,22,20,21,18,19,8,9,10,16,6,7,12,11,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41OOO1O1NCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s1s10s11;s5;s2s3s11;s1s4;s15;s2;s16;s16;s18;s19;s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000185598 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:13,17,22,20,21,18,19,8,9,10,16,6,7,12,11,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41OOO1O1NCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s1s10s11;s5;s2s3s11;s1s4;s15;s2;s16;s16;s18;s19;s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7467.inp" -scrdir="/scratch/" chk=000185598-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 000185598 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000080 0.085944 0.026984 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.005842e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1826.3754359039 258 604 258 80 80 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 0 282.1861999999998 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10.458996 3.853093 2.447041 2.360366 3.020211 1.790824 0.000000 2.756801 4.790080 5.664646 2.669858 3.452456 2.199853 3.725405 2.738538 3.770808 1.106623 3.262570 2.144281 4.132852 4.566675 2.962245 4.289064 6.260171 5.103403 5.109206 6.424224 6.428890 6.994980 2.633171 4.803000 3.542305 2.347133 4.060618 4.741880 0.000000 2.695908 4.977054 5.524796 3.848795 2.967797 2.229390 3.647390 3.545638 4.318912 1.109373 3.229667 2.142681 2.982682 4.549659 3.547036 4.610980 6.422475 5.714861 4.950688 6.868410 6.248527 7.098011 2.461407 4.556578 4.304280 3.662823 4.870773 5.186727 1.777540 0.000000 3.620170 4.812285 4.364866 5.514780 2.188054 2.909061 2.883454 4.237620 4.236891 2.824947 2.891940 2.823809 1.115933 3.890276 4.963929 5.912315 6.027337 7.255114 5.804139 8.301329 7.071868 8.223090 3.319938 3.224226 4.945449 4.860717 4.966021 4.814930 3.918855 2.527361 0.000000 5.067337 6.340435 5.642203 6.577491 2.109674 2.787430 3.452157 4.153276 4.442559 3.423396 4.103263 4.039920 1.105092 5.288184 6.268695 7.353325 7.600233 8.608839 7.398020 9.728211 8.678080 9.760224 2.644346 3.802123 4.475497 4.986234 5.421444 4.726896 4.400371 3.126303 1.798790 0.000000 5.091962 5.585672 4.356864 6.808165 2.108936 3.458168 2.797525 4.472109 4.109992 4.066772 3.552188 4.045216 1.104415 4.351804 6.407905 7.460094 6.632234 8.795601 7.382846 9.887497 8.658421 9.828199 3.805068 2.630443 4.937145 5.372154 4.982670 4.279849 5.148138 4.044325 1.792461 1.786689 0.000000 4.852720 2.132879 2.682099 5.377958 6.431254 6.831397 5.056781 6.567747 5.474719 6.363387 4.096795 4.914101 6.924506 2.722281 5.088604 5.537126 1.103113 6.309589 5.679258 7.106140 6.554357 7.217406 7.929861 4.908036 7.530656 6.486204 4.779707 6.103436 6.721626 7.029033 6.562273 8.002344 6.931544 0.000000 4.235523 2.055869 3.780520 4.725985 6.980347 7.144483 5.801055 7.094338 6.328829 6.290509 4.473124 4.821610 7.321385 3.312224 4.207654 4.212329 1.098979 4.874883 4.235518 5.472474 4.912560 5.490241 8.193268 5.891415 8.149845 6.837119 5.688397 7.159990 6.518407 6.797468 6.717307 8.332329 7.509443 1.817702 0.000000 4.467476 2.134447 2.708635 5.663026 6.420566 6.949995 5.259747 7.088124 6.117462 6.297608 4.120466 4.791981 6.528626 2.730352 4.984291 5.160515 1.103108 6.143725 4.855758 6.764630 5.623640 6.535615 7.989124 5.057282 8.115713 7.112763 5.687579 6.810712 6.816031 6.701912 5.951509 7.589746 6.480788 1.796554 1.817807 0.000000 4.050958 5.148810 7.362738 2.563260 7.760775 6.905364 7.284792 6.948379 7.336708 5.544394 5.970374 5.057278 8.253440 6.166160 2.664705 2.169407 5.887685 1.095104 3.441536 2.188999 3.924492 3.448405 7.539797 8.099754 7.863016 6.116209 6.877557 8.417747 4.917188 5.848679 7.587638 8.803424 9.061583 6.529511 5.268316 6.645895 0.000000 2.387111 3.640792 5.315192 4.009204 6.187799 6.056419 5.847018 6.825256 6.804680 4.666751 4.392864 3.707273 5.942388 4.339437 2.760100 2.173007 4.357543 3.443444 1.093149 3.927209 2.185616 3.447102 6.750382 6.310507 7.887137 6.618645 6.731777 7.819606 4.938936 4.467159 4.929030 6.595372 6.478604 5.416609 4.181932 4.383349 4.332758 0.000000 5.826214 6.732952 9.038937 4.973149 9.889573 9.151986 9.417499 9.363717 9.670474 7.682785 7.974751 7.092253 10.149657 7.929481 4.664694 3.442767 7.098054 2.174180 3.929422 1.095223 3.445385 2.181268 9.757136 10.128669 10.312693 8.592044 9.209489 10.760701 7.173497 7.762526 9.318963 10.695133 10.899589 7.865002 6.236551 7.657464 2.525961 5.022426 0.000000 4.810216 5.655894 7.455897 5.849690 8.699247 8.521127 8.345574 9.266762 9.266639 7.067010 6.864143 6.192978 8.365546 6.599911 4.715166 3.440809 5.884207 3.924973 2.174574 3.444857 1.095334 2.179906 9.152169 8.753369 10.325457 8.952615 9.096082 10.292630 7.182522 6.772250 7.304166 8.952230 8.854774 6.963368 5.345799 5.793811 5.019818 2.520264 4.349560 0.000000 6.101258 6.927075 9.069619 6.205076 10.264572 9.801872 9.840053 10.311931 10.459058 8.277043 8.319143 7.521992 10.186856 8.094971 5.410083 3.922491 7.090994 3.438795 3.441544 2.180634 2.180418 1.095839 10.416546 10.388967 11.339851 9.750713 10.119417 11.539709 8.066247 8.121934 9.196444 10.748125 10.805415 8.043578 6.264924 7.297041 4.356431 4.353610 2.511753 2.509944 0.000000 C17H19NO4 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 0 282.1861999999998 AuxInfo=1/0/N:13,17,22,20,21,18,19,8,9,10,16,6,7,12,11,15,14,5,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:41OOO1O1NCCCCCC3C3CC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s6;s7;s1s10s11;s5;s2s3s11;s1s4;s15;s2;s16;s16;s18;s19;s20s21;s6;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5092804 0.1726610 0.1521841 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 12744 LenP2D= 40322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 9.42D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 252 252 252 252 252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.13220267766 -1013.23867753821 -0.106474860545 -1013.24487232606 -0.006194787850 -1012.88896085668 0.355911469381 -1013.52214077333 -0.633179916656 -1013.53945513209 -0.017314358759 -1013.54325403696 -0.003798904871 -1013.54367713936 -0.000423102398 -1013.54375606918 -0.000078929824 -1013.54376878242 -0.000012713232 -1013.54374994849 0.000018833927 -1013.54374953670 0.000000411792 -1013.54375051077 -0.000000974068 -1013.54375061332 -0.000000102550 -1013.54375066069 -0.000000047375 -1013.54375066495 -0.000000004256 -1013.54375066533 -0.000000000381 -1013.54375066536 -0.000000000033 -1013.54375066534 0.000000000020 -1013.54375067 19 1.008640787285e+03 -6.018303841449e+03 2.169743867595e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863153. 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= 33411 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= 1.42D-14 1.00D-09 XBig12= 4.37D+02 9.27D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.47D+02 2.69D+00. 123 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 6.00D-01 7.77D-02. 123 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.92D-04 1.05D-03. 85 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.84D-08 2.10D-05. 9 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.30D-12 2.08D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 1.00D-15 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 589 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.775 1.462 175.757 1.025 13.273 165.782 435.820 -26.948 329.952 3.472 50.686 327.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4257.200S 2017-10-10T14:55:25.000+02:00 -18.81428 -18.80297 -18.76562 -18.75485 -13.98861 -10.03786 -10.02632 -9.98226 -9.94642 -9.93445 -9.93240 -9.93091 -9.92550 -9.92360 -9.92253 -9.92226 -9.92164 -9.92156 -9.90943 -9.90867 -9.89128 -9.89085 -1.01756 -1.00187 -0.94294 -0.92309 -0.86071 -0.79421 -0.74521 -0.70967 -0.70594 -0.69628 -0.69003 -0.65778 -0.61874 -0.60392 -0.60200 -0.56815 -0.55550 -0.53147 -0.51797 -0.50609 -0.49063 -0.47113 -0.44805 -0.44067 -0.43195 -0.42863 -0.42031 -0.41657 -0.41099 -0.40021 -0.39854 -0.39672 -0.38904 -0.38808 -0.38572 -0.36901 -0.35954 -0.35812 -0.34924 -0.34649 -0.33430 -0.32941 -0.32309 -0.32030 -0.31340 -0.30885 -0.30361 -0.30065 -0.29063 -0.28496 -0.26159 -0.25046 -0.24333 -0.24222 -0.24110 -0.22738 -0.21977 -0.16609 -0.09409 -0.08058 -0.05141 -0.00312 0.01879 0.04818 0.05656 0.08160 0.08983 0.09418 0.09745 0.10090 0.10250 0.10933 0.11868 0.12172 0.12225 0.12976 0.13204 0.13978 0.14593 0.15134 0.15195 0.15519 0.15844 0.17080 0.17329 0.17442 0.17930 0.18984 0.19088 0.19315 0.20048 0.20669 0.20925 0.22013 0.22246 0.22565 0.22761 0.23663 0.24419 0.25303 0.25860 0.25999 0.26594 0.27068 0.27407 0.27983 0.28505 0.29501 0.30149 0.30386 0.30666 0.31448 0.32195 0.32549 0.33032 0.33997 0.34782 0.35002 0.35355 0.36171 0.36803 0.37561 0.37914 0.38637 0.38680 0.38814 0.40053 0.40232 0.40786 0.41336 0.42285 0.42748 0.43552 0.44083 0.44684 0.45512 0.46009 0.47044 0.47689 0.48578 0.48924 0.49331 0.51034 0.51802 0.52651 0.53310 0.55326 0.56689 0.58200 0.59081 0.59702 0.60173 0.60648 0.61700 0.64416 0.65047 0.65562 0.69237 0.71356 0.71806 0.74685 0.75814 0.76650 0.77508 0.81053 0.81585 0.82831 0.84951 0.85471 0.87703 0.88211 0.89062 0.89700 0.90667 0.92389 0.93594 0.95067 0.95514 0.96697 0.98087 1.00455 1.01788 1.02637 1.03935 1.04113 1.06705 1.07358 1.08885 1.10055 1.10754 1.11225 1.11755 1.12495 1.14876 1.16141 1.17399 1.18057 1.19650 1.20159 1.22258 1.24356 1.26656 1.26914 1.29823 1.32772 1.34000 1.41695 1.48130 1.51052 1.54795 1.66967 1.69967 1.74039 1.82430 22.27062 22.35242 22.47086 22.50818 22.52994 22.54091 22.57557 22.58323 22.58852 22.60813 22.65163 22.65655 22.66827 22.67503 22.69302 22.75510 22.76145 31.54356 41.51273 41.53920 41.55414 41.57736 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.311576 -0.265518 -0.251748 -0.229152 -0.064576 -0.164203 -0.280122 -0.433184 -0.454449 -0.564162 0.134035 0.241276 -0.640484 0.128188 0.182214 0.232204 -0.499794 -0.334475 -0.333326 -0.225427 -0.222638 -0.222320 0.236610 0.286904 0.226899 0.225412 0.221049 0.244356 0.274449 0.244882 0.204113 0.222239 0.232286 0.242704 0.234366 0.239505 0.269445 0.272671 0.234660 0.232865 0.233823 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 O O O O N C C C C C C C C C C C C C C C C C -0.311576 -0.265518 -0.251748 -0.229152 -0.064576 0.072408 0.006782 0.019127 0.010955 -0.044831 0.134035 0.241276 0.018154 0.128188 0.182214 0.232204 0.216780 -0.065030 -0.060655 0.009233 0.010227 0.011503 0.00000 1.21333110e+00 -3.50271907e-01 5.10427551e-01 2.64775438e+02 1.46212008e+00 1.75756606e+02 1.02488485e+00 1.32727449e+01 1.65782246e+02 -14.6350 -4.0575 -0.0004 0.0003 0.0006 6.6685 15.8365 24.5443 28.2915 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0495 24.1485 28.2677 41.2502 59.5509 61.1535 104.0062 109.6686 118.4441 144.1405 151.3450 167.4128 187.0944 214.0215 224.2501 258.1908 274.8238 296.5351 326.9254 370.5954 372.7964 402.2564 402.8778 435.4563 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