Gaussian 09 GINC-KIMIK2034 CBGUSER 000253620 EM64L-G09RevD.01 12-Feb-2018 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 298.2301999999998 0 1 AuxInfo=1/0/N:24,17,23,13,14,21,22,9,10,15,16,11,12,18,19,5,8,7,20,4,6,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:43O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s6;s5;s5;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s2s18s19;s15;s16;s21s22;s2;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30165.inp" -scrdir="/scratch/" chk=000253620.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 000253620 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 22 22 23 24 24 24 6 20 24 4 7 26 5 6 25 9 10 8 11 12 15 16 13 27 14 28 18 29 19 30 17 31 17 32 21 33 22 34 35 20 36 20 37 23 38 23 39 40 41 42 43 1.2076 1.3819 1.4465 1.4909 1.4372 1.0294 1.5145 1.5517 1.1271 1.4016 1.4034 1.4942 1.4067 1.4134 1.4018 1.4011 1.3974 1.0946 1.3974 1.089 1.3975 1.0889 1.3874 1.0901 1.3983 1.089 1.3987 1.0888 1.3971 1.0932 1.3979 1.0909 1.0884 1.3983 1.0855 1.4108 1.0884 1.3995 1.089 1.3988 1.0889 1.0895 1.0936 1.0937 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 4 4 7 3 3 3 5 5 6 4 4 9 1 1 4 3 3 11 6 6 15 5 5 13 5 5 14 7 7 18 7 7 19 9 9 17 10 10 17 8 8 21 8 8 22 13 13 14 11 11 20 12 12 20 2 2 18 15 15 23 16 16 23 21 21 22 2 2 2 41 41 42 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 7 26 26 5 6 25 6 25 25 9 10 10 4 8 8 11 12 12 15 16 16 13 27 27 14 28 28 18 29 29 19 30 30 17 31 31 17 32 32 21 33 33 22 34 34 14 35 35 20 36 36 20 37 37 18 19 19 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43 117.6115 116.7099 110.3223 112.5522 113.2944 104.3334 108.9551 112.9277 108.9111 108.207 121.4801 118.8691 119.6252 122.406 122.8365 114.7566 119.3129 120.6303 119.7809 120.1166 119.4766 120.3896 120.1019 119.9424 119.9448 120.0905 120.3102 119.5979 120.4661 120.3902 119.1425 120.2633 119.9227 119.8124 120.1971 119.7536 120.0492 120.1573 119.8422 120.0004 119.6441 120.0159 120.3338 119.6822 119.9552 120.3616 119.8274 120.1047 120.0679 118.8278 119.6096 121.5623 119.0625 121.5906 119.3465 125.8584 112.5454 121.5961 120.0759 119.8875 120.0364 120.0305 119.8922 120.0758 120.1688 119.9054 119.9253 110.4052 110.4082 101.7604 111.9684 110.9357 110.9225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 20 20 20 7 7 7 26 26 26 4 4 26 26 3 3 6 6 25 25 3 3 5 5 25 25 4 4 10 10 4 4 9 9 1 1 4 4 3 3 12 12 3 3 11 11 6 6 16 16 6 6 15 15 5 5 27 27 5 5 28 28 7 7 29 29 7 7 30 30 9 9 31 31 10 10 32 32 8 8 33 33 8 8 34 34 11 11 36 36 12 12 37 37 15 15 38 38 16 16 39 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 20 20 24 24 24 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 18 19 41 42 43 5 6 25 5 6 25 11 12 11 12 9 10 9 10 9 10 1 8 1 8 1 8 13 27 13 27 14 28 14 28 15 16 15 16 18 29 18 29 19 30 19 30 21 33 21 33 22 34 22 34 17 31 17 31 17 32 17 32 20 36 20 36 20 37 20 37 14 35 14 35 13 35 13 35 23 38 23 38 23 39 23 39 2 19 2 19 2 18 2 18 22 40 22 40 21 40 21 40 -0.2921 179.8244 62.3142 -62.038 -179.855 79.9402 -156.8447 -41.4572 -50.1645 73.0506 -171.5619 -142.3803 43.6658 -13.335 172.7111 73.2741 -104.8783 -45.0705 136.7771 -165.3037 16.5439 -76.0732 103.6113 47.3799 -132.9356 168.0155 -12.3 -178.4188 2.7813 -0.2801 -179.08 178.4008 -1.1764 0.2134 -179.3638 126.1944 -52.3033 -53.4885 128.0137 -173.4012 6.2129 0.6048 -179.781 173.7492 -5.7865 -0.1765 -179.7123 -179.0483 0.0467 -0.5644 178.5306 179.5841 -0.0601 1.0905 -178.5537 0.2082 -179.6904 179.0081 -0.8906 -0.0745 -179.9579 179.5058 -0.3776 -0.6361 179.5682 179.745 -0.0508 -0.2033 -179.979 179.3329 -0.4427 -0.0678 179.9518 179.8305 -0.1498 0.001 179.9814 179.8842 -0.1354 -0.2434 179.5986 -179.3355 0.5065 -0.8087 179.6351 178.834 -0.7222 -179.6222 0.2515 0.1694 -179.9569 -179.9431 0.1677 -0.1623 179.9485 0.5226 -179.7473 -179.3192 0.4109 0.0069 -179.7232 179.5622 -0.1679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 14140 LenP2D= 44134. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.28D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00346 0.00478 0.00720 0.00935 0.01125 0.01339 0.01595 0.01705 0.01760 0.01866 0.01982 0.02014 0.02028 0.02042 0.02060 0.02073 0.02080 0.02095 0.02096 0.02100 0.02104 0.02107 0.02109 0.02110 0.02111 0.02113 0.02116 0.02117 0.02119 0.02128 0.02134 0.02143 0.02153 0.02230 0.03688 0.06351 0.06496 0.06781 0.09903 0.10563 0.15221 0.15754 0.15852 0.15927 0.15974 0.15998 0.16000 0.16000 0.16000 0.16001 0.16005 0.16006 0.16011 0.16030 0.16035 0.16073 0.16172 0.16372 0.18302 0.20420 0.21855 0.21988 0.22002 0.22007 0.22048 0.22603 0.22963 0.23356 0.23532 0.23763 0.24831 0.25099 0.25386 0.25977 0.27096 0.28082 0.28853 0.30492 0.31119 0.33155 0.33855 0.33921 0.34350 0.34381 0.34406 0.34701 0.34854 0.34871 0.34926 0.34928 0.34940 0.34946 0.34959 0.34977 0.35003 0.35028 0.35387 0.35617 0.38569 0.39957 0.40328 0.41282 0.41539 0.41756 0.41837 0.42401 0.43070 0.43859 0.44098 0.44952 0.45382 0.45447 0.45618 0.45808 0.45826 0.45912 0.46108 0.46655 0.47014 0.47583 0.50853 0.87586 RFO step: Lambda=-2.08595752D-08. 1 2 0.00087514 0.00000030 0.00000016 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.39736 2.67117 2.75944 2.74253 2.64620 1.93525 2.92987 2.93909 2.10032 2.67686 2.67270 2.82369 2.68858 2.69672 2.68548 2.68905 2.66667 2.07167 2.67024 2.07593 2.66600 2.07337 2.65889 2.06640 2.67442 2.07075 2.67100 2.07076 2.66511 2.06695 2.65954 2.06887 2.07053 2.67710 2.06835 2.67206 2.06867 2.67289 2.06958 2.67638 2.06970 2.07061 2.09523 2.09527 2.07962 2.04010 2.18575 2.00191 2.09420 1.99178 1.87029 1.92963 1.88533 1.88271 1.90222 2.08537 2.11659 2.08112 2.06838 2.11002 2.10446 2.08648 2.13955 2.05711 2.15032 2.05475 2.07784 2.10056 2.08242 2.10009 2.10392 2.09256 2.08661 2.11972 2.08279 2.08066 2.10770 2.10179 2.07343 2.09772 2.09215 2.09331 2.09447 2.09327 2.09541 2.10008 2.10437 2.07859 2.10451 2.06228 2.11639 2.08857 2.09746 2.09713 2.09248 2.07480 2.11590 2.10684 2.10716 2.06914 2.18085 2.01985 2.08248 2.09747 2.09153 2.09419 2.09391 2.09445 2.09482 2.09253 2.09454 2.09611 1.94712 1.94712 1.83829 1.90653 1.91169 1.91184 0.00186 -3.13616 1.06817 -1.06957 3.14081 1.29435 -2.90248 -0.83157 -1.90268 0.18368 2.25459 3.07130 -0.05926 -0.01215 3.14048 0.93403 -2.19176 -1.14382 2.01357 3.08558 -0.04021 -0.30814 2.86063 1.84528 -1.26914 -2.39672 0.77205 -3.13113 -0.00603 -0.00501 3.12009 3.12769 0.00093 0.00186 -3.12491 2.94046 -0.17585 -0.22896 2.93791 -3.12560 0.01035 0.00549 3.14143 3.12122 -0.04537 -0.00952 3.10708 -3.11741 0.00610 -0.00141 3.12210 3.12414 -0.01546 0.00675 -3.13285 0.00270 3.14145 -3.12223 0.01651 0.00363 -3.12911 3.13044 -0.00230 0.00204 3.14073 -3.13392 0.00478 0.00611 3.13778 -3.11089 0.02078 0.00281 3.13678 -3.13594 -0.00196 -0.00595 -3.13992 3.12678 -0.00719 -0.00470 3.13503 -3.12847 0.01126 -0.00595 3.13733 3.13359 -0.00632 3.13964 -0.00565 0.00101 3.13891 3.13986 0.00163 0.00797 -3.13026 0.00554 -3.13952 -3.13419 0.00394 -0.00022 -3.13835 3.13968 0.00156 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00006 -0.00006 -0.00002 -0.00005 -0.00002 0.00002 0.00011 -0.00009 0.00000 -0.00002 -0.00008 0.00008 0.00002 0.00004 0.00005 -0.00009 -0.00007 0.00002 -0.00002 0.00002 -0.00002 -0.00009 -0.00004 -0.00006 -0.00001 0.00000 -0.00003 -0.00003 -0.00006 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00006 0.00001 -0.00001 0.00005 -0.00001 -0.00003 -0.00009 -0.00003 -0.00007 0.00002 -0.00002 -0.00002 0.00004 -0.00007 -0.00001 0.00006 0.00001 0.00009 0.00004 -0.00001 -0.00006 0.00005 0.00000 0.00000 0.00005 0.00004 0.00009 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00012 0.00005 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00013 -0.00003 -0.00006 -0.00005 -0.00001 0.00009 0.00017 0.00001 -0.00022 0.00002 0.00001 -0.00003 0.00010 -0.00004 -0.00006 -0.00005 0.00006 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00004 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00077 0.00068 -0.00053 -0.00054 -0.00052 -0.00073 -0.00056 -0.00078 0.00012 0.00029 0.00007 0.00081 0.00086 -0.00009 -0.00004 0.00025 0.00017 0.00017 0.00010 0.00034 0.00026 0.00023 0.00013 0.00026 0.00016 0.00025 0.00015 -0.00014 -0.00004 -0.00007 0.00003 0.00011 0.00015 0.00004 0.00008 0.00029 0.00037 0.00040 0.00047 0.00012 0.00009 0.00008 0.00005 -0.00007 0.00000 -0.00003 0.00005 0.00000 0.00014 -0.00007 0.00006 -0.00003 -0.00007 0.00004 0.00000 0.00004 0.00005 -0.00006 -0.00004 0.00001 -0.00002 -0.00003 -0.00006 -0.00009 -0.00005 -0.00006 -0.00002 -0.00001 -0.00003 -0.00008 -0.00010 0.00002 0.00003 0.00000 0.00002 -0.00004 -0.00006 -0.00001 -0.00003 0.00006 0.00002 -0.00007 -0.00012 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00005 -0.00008 0.00001 0.00008 0.00000 0.00009 0.00001 -0.00002 -0.00006 0.00002 -0.00001 0.00000 0.00003 0.00003 0.00006 2.39733 2.67116 2.75945 2.74251 2.64620 1.93526 2.92987 2.93921 2.10037 2.67686 2.67274 2.82366 2.68858 2.69674 2.68547 2.68906 2.66670 2.07166 2.67023 2.07591 2.66601 2.07337 2.65889 2.06640 2.67441 2.07075 2.67101 2.07076 2.66512 2.06694 2.65954 2.06888 2.07053 2.67709 2.06836 2.67206 2.06866 2.67290 2.06959 2.67639 2.06970 2.07061 2.09522 2.09527 2.07962 2.04005 2.18588 2.00189 2.09414 1.99173 1.87028 1.92972 1.88550 1.88272 1.90200 2.08539 2.11660 2.08109 2.06848 2.10998 2.10441 2.08643 2.13961 2.05709 2.15032 2.05474 2.07785 2.10056 2.08245 2.10005 2.10395 2.09254 2.08661 2.11972 2.08279 2.08066 2.10771 2.10179 2.07342 2.09772 2.09216 2.09331 2.09445 2.09331 2.09539 2.10008 2.10436 2.07861 2.10450 2.06229 2.11639 2.08858 2.09747 2.09711 2.09248 2.07481 2.11589 2.10683 2.10718 2.06913 2.18081 2.01988 2.08249 2.09747 2.09153 2.09418 2.09391 2.09444 2.09484 2.09253 2.09452 2.09613 1.94712 1.94712 1.83828 1.90654 1.91171 1.91182 0.00262 -3.13548 1.06763 -1.07011 3.14029 1.29362 -2.90305 -0.83235 -1.90256 0.18397 2.25466 3.07211 -0.05841 -0.01223 3.14043 0.93428 -2.19159 -1.14365 2.01367 3.08592 -0.03995 -0.30791 2.86076 1.84555 -1.26897 -2.39647 0.77220 -3.13127 -0.00608 -0.00508 3.12011 3.12780 0.00108 0.00190 -3.12483 2.94075 -0.17548 -0.22856 2.93839 -3.12547 0.01044 0.00557 3.14148 3.12114 -0.04537 -0.00955 3.10712 -3.11740 0.00624 -0.00148 3.12216 3.12412 -0.01553 0.00679 -3.13285 0.00274 3.14150 -3.12229 0.01647 0.00364 -3.12913 3.13042 -0.00236 0.00194 3.14068 -3.13398 0.00476 0.00610 3.13775 -3.11098 0.02068 0.00282 3.13681 -3.13593 -0.00194 -0.00599 -3.13998 3.12677 -0.00722 -0.00463 3.13505 -3.12854 0.01114 -0.00596 3.13729 3.13362 -0.00632 3.13960 -0.00560 0.00093 3.13892 3.13994 0.00163 0.00807 -3.13024 0.00551 -3.13957 -3.13417 0.00393 -0.00022 -3.13832 3.13971 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.003831 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.460441e-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 R44 R45 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 21 21 22 22 23 24 24 24 6 20 24 4 7 26 5 6 25 9 10 8 11 12 15 16 13 27 14 28 18 29 19 30 17 31 17 32 21 33 22 34 35 20 36 20 37 23 38 23 39 40 41 42 43 1.2686 1.4135 1.4602 1.4513 1.4003 1.0241 1.5504 1.5553 1.1114 1.4165 1.4143 1.4942 1.4227 1.427 1.4211 1.423 1.4111 1.0963 1.413 1.0985 1.4108 1.0972 1.407 1.0935 1.4152 1.0958 1.4134 1.0958 1.4103 1.0938 1.4074 1.0948 1.0957 1.4167 1.0945 1.414 1.0947 1.4144 1.0952 1.4163 1.0952 1.0957 1.1087 1.1088 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 4 4 7 3 3 3 5 5 6 4 4 9 1 1 4 3 3 11 6 6 15 5 5 13 5 5 14 7 7 18 7 7 19 9 9 17 10 10 17 8 8 21 8 8 22 13 13 14 11 11 20 12 12 20 2 2 18 15 15 23 16 16 23 21 21 22 2 2 2 41 41 42 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 7 26 26 5 6 25 6 25 25 9 10 10 4 8 8 11 12 12 15 16 16 13 27 27 14 28 28 18 29 29 19 30 30 17 31 31 17 32 32 21 33 33 22 34 34 14 35 35 20 36 36 20 37 37 18 19 19 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43 116.8892 125.2343 114.7012 119.9891 114.1204 107.1598 110.5596 108.0214 107.8712 108.9892 119.4827 121.2718 119.2395 118.5092 120.8953 120.5769 119.5464 122.5872 117.8635 123.2044 117.7285 119.0516 120.353 119.3137 120.3265 120.5457 119.895 119.5538 121.4509 119.3352 119.2132 120.7624 120.4237 118.7987 120.1904 119.8713 119.938 120.004 119.9358 120.0583 120.3259 120.5717 119.0944 120.5793 118.1602 121.2604 119.6662 120.1756 120.1568 119.8903 118.8772 121.2323 120.7131 120.7313 118.5532 124.9532 115.7291 119.3173 120.1761 119.8359 119.988 119.9723 120.0032 120.0245 119.8932 120.0082 120.0983 111.5617 111.5617 105.3263 109.236 109.532 109.5401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 20 20 20 7 7 7 26 26 26 4 4 26 26 3 3 6 6 25 25 3 3 5 5 25 25 4 4 10 10 4 4 9 9 1 1 4 4 3 3 12 12 3 3 11 11 6 6 16 16 6 6 15 15 5 5 27 27 5 5 28 28 7 7 29 29 7 7 30 30 9 9 31 31 10 10 32 32 8 8 33 33 8 8 34 34 11 11 36 36 12 12 37 37 15 15 38 38 16 16 39 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 20 20 24 24 24 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 18 19 41 42 43 5 6 25 5 6 25 11 12 11 12 9 10 9 10 9 10 1 8 1 8 1 8 13 27 13 27 14 28 14 28 15 16 15 16 18 29 18 29 19 30 19 30 21 33 21 33 22 34 22 34 17 31 17 31 17 32 17 32 20 36 20 36 20 37 20 37 14 35 14 35 13 35 13 35 23 38 23 38 23 39 23 39 2 19 2 19 2 18 2 18 22 40 22 40 21 40 21 0.1063 -179.6887 61.2015 -61.2816 179.9551 74.1608 -166.3 -47.6453 -109.0153 10.5239 129.1787 175.9725 -3.3956 -0.6959 179.936 53.5161 -125.5789 -65.5363 115.3688 176.7909 -2.3041 -17.655 163.9019 105.7269 -72.7162 -137.3217 44.2352 -179.4008 -0.3458 -0.2873 178.7677 179.2034 0.053 0.1063 -179.0441 168.476 -10.0756 -13.1184 168.33 -179.0834 0.593 0.3143 179.9908 178.8325 -2.5994 -0.5457 178.0225 -178.6142 0.3497 -0.0809 178.8831 179.0003 -0.8857 0.3867 -179.4993 0.1548 179.9916 -178.8906 0.9462 0.2078 -179.285 179.3611 -0.1317 0.1166 179.9507 -179.5602 0.2739 0.3499 179.7815 -178.2411 1.1905 0.1608 179.7243 -179.6759 -0.1124 -0.3408 -179.9043 179.1514 -0.4122 -0.269 179.6241 -179.2482 0.645 -0.3411 179.7556 179.5413 -0.3621 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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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 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8.256277 8.571074 4.220308 5.125842 8.907774 9.198947 10.608264 11.422757 9.362588 2.872699 4.088577 2.772209 11.980721 12.705726 12.963876 1.108748 7.837408 6.822504 8.108361 8.678717 4.739816 6.112445 9.266343 9.750993 9.907625 11.361051 10.028805 2.381831 4.517971 12.365356 13.589642 14.015463 0.000000 8.871264 2.133462 6.511846 7.688229 8.342582 8.845095 5.206612 10.111299 8.769474 8.827113 4.219570 5.129861 9.615396 9.666818 10.365951 11.261484 10.041120 2.872450 4.092026 2.772794 11.690659 12.490715 12.689902 1.108768 7.624746 6.815516 8.627852 8.742127 4.735975 6.126079 10.115864 10.194915 9.650575 11.254083 10.823090 2.379429 4.525818 12.031964 13.384043 13.712164 1.807963 0.000000 10.048341 2.047644 7.530068 8.580766 8.970967 9.896242 6.144691 11.125892 9.364022 9.247608 5.369174 5.730956 9.995965 9.884927 11.255043 12.358360 10.247951 3.964499 4.441944 3.332549 12.565368 13.560995 13.659164 1.100487 8.485038 7.977657 9.365416 9.166745 6.048556 6.599847 10.475804 10.278511 10.442041 12.422738 10.897203 3.683843 4.505888 12.813343 14.503995 14.666263 1.804515 1.804623 0.000000 0.4171830 0.1159490 0.1043707 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 85639 LenC2= 13914 LenP2D= 43503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.30D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 264 264 264 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1015.09081703710 -1015.21565281763 -0.124835780528 -1015.33961504028 -0.123962222658 -1014.46489237506 0.874722665224 -1015.35110702388 -0.886214648818 -1015.44499202816 -0.093885004281 -1015.44620876979 -0.001216741632 -1015.44651412428 -0.000305354486 -1015.44657296604 -0.000058841759 -1015.44657723196 -0.000004265923 -1015.44662488324 -0.000047651278 -1015.44662533930 -0.000000456062 -1015.44662525666 0.000000082641 -1015.44662551252 -0.000000255856 -1015.44662552684 -0.000000014324 -1015.44662552748 -0.000000000636 -1015.44662552749 -0.000000000016 -1015.44662552755 -0.000000000058 -1015.44662553 18 1.011387671184e+03 -6.120770143227e+03 2.215687432971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.47127461e-01 2.19847140e-02 3.82248570e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028110774 -0.031583187 -0.066271541 -0.007128686 0.004275208 0.008619966 -0.009455677 -0.004251299 0.007564279 0.005326899 0.006129490 0.007659004 0.001638067 0.010945030 0.004849571 -0.025140395 0.030706580 0.064845480 0.013777792 0.000795915 -0.012957556 -0.002733425 -0.005701237 -0.006848758 0.003061723 0.000030517 -0.014058990 -0.001187283 0.001585113 0.005162197 0.003699085 -0.001295470 -0.002383664 0.007639912 -0.001278424 0.001180642 0.001709039 -0.004774932 -0.007538381 -0.004624496 -0.004228649 0.008810880 -0.011524221 0.003857719 0.002002020 0.007023819 -0.006573425 -0.003448048 -0.002055812 -0.010601564 0.001295402 -0.005450649 0.000183318 -0.002009498 0.000045007 -0.001423824 -0.001468443 0.003478554 0.003798745 0.012049644 -0.004594533 0.008631767 0.001764357 0.009221879 -0.003047689 0.002179265 0.006156734 0.007967661 0.005863873 -0.000810373 0.004885017 0.013311888 0.000785620 -0.005470595 -0.016997643 0.001264544 0.002805919 -0.000912195 -0.000390895 -0.000420343 0.001141517 -0.000460163 0.003705653 0.003480126 0.001707263 -0.001871758 -0.004744562 0.001233666 0.002077522 0.002373615 0.000954405 -0.002874494 -0.003531086 -0.001976230 -0.002054845 0.004004658 -0.001679127 -0.000119919 -0.000993294 0.000566038 -0.002897679 -0.001274948 -0.000966346 -0.005134845 0.000471191 -0.004977502 -0.000501299 -0.002866453 -0.001561193 0.001271139 0.002837997 -0.001684706 0.004034788 0.000735151 0.004239405 -0.000860290 0.001447345 0.002330845 0.002914847 0.002154092 -0.004968500 -0.006813765 -0.004807368 -0.003262273 0.003450729 -0.008475171 -0.007338585 -0.000273146 -0.004216563 0.066271541 0.010951765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1015.47469034937 -1015.47471650486 -0.000026155483 -1015.47471620250 0.000000302360 -1015.47471663119 -0.000000428694 -1015.47471665453 -0.000000023335 -1015.47471666509 -0.000000010559 -1015.47471666532 -0.000000000231 -1015.47471666533 -0.000000000009 -1015.47471666534 -0.000000000014 -1015.47471667 9 1.010298089338e+03 -6.074965472408e+03 2.193458162786e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.773433 -18.771579 -13.997916 -10.004269 -9.958029 -9.940294 -9.938137 -9.934860 -9.932388 -9.930202 -9.929297 -9.925928 -9.924310 -9.923203 -9.922638 -9.912501 -9.911656 -9.910416 -9.909913 -9.907594 -9.893646 -9.890344 -9.888914 -9.888514 -0.968461 -0.947559 -0.849475 -0.797088 -0.782144 -0.754628 -0.718313 -0.698541 -0.693942 -0.679564 -0.668726 -0.662586 -0.639828 -0.608432 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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 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|42 H 1S|2S|43 H 1S|2S 1.13253 0.85915 0.97344 0.87498 1.32545 0.98459 1.05783 0.44572 0.36332 0.21221 1.13233 0.85937 0.94444 0.90274 0.96835 1.30000 1.16007 0.17632 0.46432 0.36523 1.15901 0.83124 0.80266 0.76683 0.93646 1.21276 0.99145 0.10486 0.48128 0.18138 1.17427 0.81396 0.72065 0.68686 0.82735 0.89067 0.90568 0.08256 0.10309 0.18814 1.17442 0.81395 0.75562 0.38683 0.77458 0.87810 0.92261 0.22000 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0.74702 0.51789 0.92273 0.80994 0.90047 0.06518 0.27389 0.09853 1.17435 0.81408 0.74790 0.55708 0.91050 0.79335 0.92122 0.05309 0.23847 0.15976 1.17443 0.81409 0.77077 0.31468 0.76694 0.84754 0.92537 -0.04852 0.18001 -0.05754 1.17440 0.81410 0.75418 0.53195 0.90961 0.75596 0.94299 -0.03268 0.24103 0.16128 1.17441 0.81413 0.75464 0.53915 0.93615 0.75236 0.91893 0.10724 0.24026 -0.00255 1.17445 0.81412 0.75974 0.53734 0.93628 0.73394 0.92067 0.11532 0.23390 -0.00152 1.17435 0.81433 0.74746 0.68327 0.82848 0.93979 0.86671 0.14883 0.17941 0.15550 0.51228 0.23699 0.48500 0.18707 0.51364 0.23333 0.51686 0.26103 0.51580 0.26527 0.51942 0.24132 0.51569 0.25826 0.51615 0.25683 0.51802 0.25583 0.51032 0.21229 0.51566 0.25444 0.51639 0.24936 0.51269 0.24594 0.51534 0.25072 0.51510 0.24922 0.51507 0.24917 0.51199 0.27267 0.51204 0.27312 0.51365 0.24708 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.229211 -0.273172 -0.467935 -0.393237 0.573724 0.055272 0.466891 0.327941 -0.376976 -0.430121 -0.455973 -0.331419 -0.227728 -0.235271 -0.330391 -0.347021 -0.242735 -0.324123 -0.369807 0.312226 -0.252822 -0.234719 -0.224238 -0.538108 0.250731 0.327925 0.253036 0.222116 0.218925 0.239260 0.226051 0.227020 0.226152 0.277386 0.229900 0.234250 0.241368 0.233938 0.235671 0.235765 0.215343 0.214845 0.239270 0.00000 1.07749799e+00 -1.29395487e-01 4.36746167e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7387 -0.3289 1.1101 2.9734 -118.9660 -138.2027 -130.8252 -1.5433 15.0234 -0.6685 10.3653 -8.8714 -1.4939 -1.5433 15.0234 -0.6685 51.8808 -121.2305 60.5178 8.2540 57.1130 -41.4864 17.8703 -27.6665 10.6571 27.4089 -8543.1472 -2199.8161 -1216.0859 162.2457 160.4893 198.6676 195.6068 -209.9004 206.6779 -2183.1677 -1855.5254 -568.9296 -6.2916 -63.1520 85.2505 0 -1015.4747167 4.344E-9 1.026E-5 7.7063712,-6.595682,-1.1106892,-1.1473711,11.1695329,-0.4969789 C01 [X(C21H19N1O2)] 1.077498 -0.1293955 0.4367462 @ 0.000020389 -0.000001686 0.000013488 0.000008098 0.000023997 0.000003330 0.000020218 -0.000003001 0.000022558 -0.000036473 -0.000033989 -0.000010448 -0.000014677 0.000026970 0.000005347 0.000023385 0.000015562 -0.000038786 0.000006579 -0.000001574 -0.000006527 -0.000021233 -0.000013662 0.000010507 -0.000011062 0.000002272 -0.000002563 0.000002363 -0.000012918 0.000016665 -0.000000067 -0.000002687 -0.000005373 -0.000010387 0.000003806 0.000003480 -0.000001977 -0.000011056 -0.000000399 -0.000002623 0.000007744 0.000009773 -0.000005409 0.000005611 -0.000016560 0.000008362 0.000000221 -0.000012532 -0.000003192 0.000004560 0.000007589 0.000005162 0.000007906 0.000004780 0.000003337 0.000005952 0.000003280 -0.000008198 -0.000007135 0.000000748 0.000010848 -0.000005628 -0.000003099 -0.000000899 -0.000004747 -0.000012123 0.000001054 -0.000006642 0.000002336 0.000002471 -0.000005186 -0.000006596 0.000019576 0.000020584 0.000010561 -0.000005359 -0.000007442 -0.000002406 -0.000000054 -0.000008485 0.000006067 -0.000000421 -0.000002244 -0.000007945 0.000000680 -0.000004649 -0.000002317 0.000001185 0.000003155 0.000000944 -0.000005090 -0.000004375 0.000011922 -0.000001443 0.000002336 0.000005253 -0.000002457 -0.000002152 -0.000004360 -0.000001241 -0.000009955 -0.000005295 -0.000004045 -0.000000817 0.000012300 -0.000005060 0.000001265 -0.000001179 0.000000016 0.000006329 -0.000000073 0.000000845 0.000002749 -0.000003526 0.000000472 -0.000011731 -0.000006532 0.000000950 -0.000001568 -0.000004807 0.000001735 0.000006238 0.000001959 0.000001446 0.000007996 -0.000000885 0.000002197 0.000008074 0.000001446 298.2301999999998 AuxInfo=1/0/N:24,17,23,13,14,21,22,9,10,15,16,11,12,18,19,5,8,7,20,4,6,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:43O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s6;s5;s5;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s2s18s19;s15;s16;s21s22;s2;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000253620 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,17,23,13,14,21,22,9,10,15,16,11,12,18,19,5,8,7,20,4,6,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:43O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s6;s5;s5;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s2s18s19;s15;s16;s21s22;s2;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31487.inp" -scrdir="/scratch/" chk=000253620-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 000253620 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000234 0.000050 0.098426 0.026327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.880435e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1855.7345279143 278 652 278 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,17,23,13,14,21,22,9,10,15,16,11,12,18,19,5,8,7,20,4,6,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:43O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s6;s5;s5;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s2s18s19;s15;s16;s21s22;s2;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.258358 0.000000 2.631054 5.669569 0.000000 2.431435 6.613607 1.451281 0.000000 3.358512 6.980215 2.519734 1.550423 0.000000 1.268627 7.988716 2.420140 1.555298 2.512924 0.000000 4.010808 4.269379 1.400310 2.532188 3.285579 3.769214 0.000000 2.406002 9.170609 3.812221 2.648787 3.242538 1.494234 5.075809 0.000000 3.516933 7.475524 3.066271 2.563626 1.416536 3.105408 3.850273 3.944918 0.000000 4.619071 7.223405 3.655139 2.584708 1.414332 3.581931 4.114048 3.876709 2.442156 0.000000 4.733305 3.775515 2.439246 3.808284 4.584882 4.809547 1.422734 6.205726 4.896291 5.488510 0.000000 5.046556 3.702350 2.479884 3.007047 3.395766 4.495214 1.427044 5.569628 4.201273 3.723237 2.440988 0.000000 4.838384 8.153746 4.404681 3.867654 2.453183 4.404078 4.993288 5.001817 1.411139 2.820521 5.997145 5.106271 0.000000 5.694335 7.921326 4.835376 3.884544 2.455273 4.756196 5.200239 4.952552 2.824459 1.413031 6.490416 4.720215 2.445576 0.000000 3.699277 9.250587 4.431829 3.080821 3.474126 2.564756 5.476051 1.421097 4.486654 3.576649 6.746762 5.622327 5.367447 4.637330 0.000000 2.820435 10.442301 4.912065 3.920552 4.420816 2.497250 6.257106 1.422985 4.813765 5.110148 7.260741 6.894794 5.765708 6.020200 2.451193 0.000000 5.787072 8.366022 5.142567 4.388904 2.838644 5.092229 5.576907 5.435126 2.450064 2.447840 6.716595 5.333216 1.415243 1.413434 5.434353 6.310081 0.000000 6.134637 2.509870 3.739426 5.000517 5.638536 6.135806 2.471647 7.483246 5.976317 6.335509 1.410785 2.826394 6.923438 7.235561 7.887987 8.601289 7.505241 0.000000 6.373095 2.394318 3.757855 4.412576 4.715775 5.885372 2.463769 6.957472 5.416697 4.879508 2.812095 1.407024 6.164245 5.696396 6.942791 8.288002 6.293774 2.442944 0.000000 6.845778 1.413521 4.258975 5.249692 5.698407 6.595686 2.859140 7.813614 6.204335 6.085052 2.447288 2.451804 7.003150 6.896469 7.977573 9.061237 7.324501 1.416663 1.413991 0.000000 4.855636 10.558538 5.837860 4.488122 4.741090 3.846991 6.875609 2.456097 5.664685 4.637452 8.144323 6.957700 6.372361 5.482892 1.410315 2.824313 6.294720 9.271417 8.240944 9.318559 0.000000 4.224463 11.615261 6.209062 5.099840 5.469747 3.801938 7.511147 2.458290 5.923136 5.898169 8.573748 8.019371 6.706369 6.689035 2.829212 1.407365 7.059613 9.884103 9.400523 10.260047 2.450149 0.000000 5.069027 11.670890 6.601164 5.331647 5.604872 4.331734 7.780259 2.838838 6.291235 5.701161 8.965669 8.049407 6.978042 6.455189 2.448470 2.445011 7.054540 10.186246 9.382706 10.377954 1.414432 1.416281 0.000000 9.004726 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5.748834 4.761044 3.445842 5.653559 5.999283 5.687065 3.920200 2.177803 7.304174 5.317217 3.440131 1.095800 5.135434 6.758887 2.179481 7.934376 6.149340 7.430581 5.799975 7.272481 6.846606 9.674317 4.721592 6.551002 5.016271 2.501718 7.989021 4.361350 4.346649 0.000000 4.060035 8.423327 4.092946 2.738112 3.098149 2.812674 4.919349 2.190211 4.340348 2.948545 6.257496 4.835389 5.204312 4.118443 1.093781 3.449230 5.116901 7.278247 6.090501 7.210879 2.164602 3.922819 3.432918 9.625284 2.131844 4.659810 4.887834 2.429470 6.659112 4.055532 6.206589 4.532466 0.000000 2.460147 10.573711 4.928523 4.195593 4.744142 2.659093 6.320253 2.166548 4.881662 5.657087 7.164410 7.149681 5.875351 6.538927 3.433447 1.094802 6.635152 8.552662 8.534168 9.168270 3.918849 2.185952 3.446161 11.398726 4.704938 4.552747 4.571858 5.956505 6.880781 6.875970 6.307528 7.380419 4.343152 0.000000 6.810293 9.081177 6.205289 5.484546 3.934317 6.149865 6.575270 6.419696 3.443032 3.441637 7.661495 6.266060 2.182267 2.180436 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6.626578 9.741440 8.480276 9.641944 1.095177 3.442850 2.179109 12.034598 4.605680 6.930232 6.880490 4.383517 9.048382 6.440393 7.833275 5.772785 2.487066 5.013981 7.376783 10.733558 8.658904 0.000000 4.874607 12.582701 7.083690 6.058441 6.413044 4.669749 8.423492 3.449800 6.721001 6.899297 9.415628 9.015171 7.451879 7.617970 3.924450 2.172964 7.873581 10.758205 10.403116 11.211225 3.442869 1.095238 2.181217 13.526241 6.252272 6.888334 6.684220 7.001524 9.244419 8.527917 7.931832 8.212563 5.018042 2.523201 8.625351 11.531505 10.976185 4.348231 0.000000 6.139495 12.673475 7.687193 6.402934 6.617294 5.427335 8.846289 3.934558 7.291104 6.599317 10.042436 9.062462 7.882972 7.251795 3.440411 3.437918 7.866362 11.247063 10.374373 11.401987 2.179779 2.182410 1.095722 13.792650 6.209582 7.813912 7.607491 6.387668 10.131772 8.349523 8.583474 7.535602 4.334257 4.355077 8.556609 12.151369 10.720967 2.509821 2.513791 0.000000 8.924685 2.133445 6.517466 7.712578 8.076107 8.936430 5.206379 10.280707 8.256276 8.571074 4.220308 5.125841 8.907774 9.198946 10.608264 11.422757 9.362588 2.872699 4.088577 2.772210 11.980720 12.705725 12.963875 1.108748 7.837407 6.822503 8.108360 8.678717 4.739816 6.112445 9.266343 9.750993 9.907624 11.361050 10.028805 2.381831 4.517971 12.365356 13.589642 14.015462 0.000000 8.871263 2.133461 6.511845 7.688228 8.342581 8.845094 5.206611 10.111298 8.769473 8.827112 4.219569 5.129859 9.615396 9.666817 10.365951 11.261484 10.041119 2.872449 4.092026 2.772794 11.690658 12.490714 12.689901 1.108768 7.624746 6.815515 8.627851 8.742127 4.735975 6.126079 10.115863 10.194914 9.650574 11.254082 10.823090 2.379429 4.525818 12.031963 13.384042 13.712164 1.807963 0.000000 10.048341 2.047643 7.530068 8.580766 8.970967 9.896242 6.144691 11.125892 9.364022 9.247608 5.369174 5.730956 9.995965 9.884926 11.255043 12.358360 10.247951 3.964498 4.441945 3.332549 12.565368 13.560995 13.659164 1.100487 8.485038 7.977657 9.365416 9.166744 6.048556 6.599847 10.475804 10.278511 10.442041 12.422737 10.897203 3.683843 4.505888 12.813343 14.503995 14.666263 1.804515 1.804623 0.000000 C21H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,17,23,13,14,21,22,9,10,15,16,11,12,18,19,5,8,7,20,4,6,3,1,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:43O1ONCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s4;s3;s6;s5;s5;s7;s7;s9;s10;s8;s8;s13s14;s11;s12;s2s18s19;s15;s16;s21s22;s2;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s22;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4171830 0.1159491 0.1043707 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= 85639 LenC2= 13914 LenP2D= 43503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.30D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 262 262 263 264 264 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1015.13301904879 -1015.24938940325 -0.116370354466 -1015.33669946210 -0.087310058849 -1014.60505876284 0.731640699265 -1015.40742369252 -0.802364929679 -1015.47022260772 -0.062798915205 -1015.47403888763 -0.003816279907 -1015.47448954904 -0.000450661413 -1015.47455159823 -0.000062049190 -1015.47456253964 -0.000010941411 -1015.47468546035 -0.000122920705 -1015.47468566242 -0.000000202077 -1015.47468605455 -0.000000392131 -1015.47468638558 -0.000000331022 -1015.47468642438 -0.000000038803 -1015.47468642541 -0.000000001034 -1015.47468642560 -0.000000000191 -1015.47468642564 -0.000000000030 -1015.47468643 18 1.010298339825e+03 -6.074966349861e+03 2.193458795696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873891. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 6.71D+02 1.29D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 1.69D+02 2.27D+00. 129 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 7.07D-01 7.44D-02. 129 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 3.86D-04 2.08D-03. 98 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 6.05D-08 2.02D-05. 12 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 5.42D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.01D-15 3.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 629 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.528 0.850 197.702 -9.502 26.347 209.783 522.790 -0.975 357.751 -20.424 106.412 495.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4808.200S 2018-02-12T12:10:27.000+01:00 -18.77343 -18.77157 -13.99790 -10.00426 -9.95802 -9.94028 -9.93814 -9.93486 -9.93236 -9.93021 -9.92930 -9.92593 -9.92431 -9.92320 -9.92265 -9.91251 -9.91166 -9.91042 -9.90991 -9.90760 -9.89363 -9.89033 -9.88890 -9.88850 -0.96846 -0.94755 -0.84947 -0.79709 -0.78215 -0.75462 -0.71831 -0.69854 -0.69394 -0.67956 -0.66872 -0.66258 -0.63982 -0.60843 -0.58189 -0.56398 -0.55440 -0.54650 -0.54036 -0.52192 -0.50526 -0.48609 -0.46998 -0.46747 -0.45348 -0.44358 -0.42552 -0.42154 -0.41833 -0.40377 -0.39765 -0.39669 -0.39496 -0.39170 -0.38806 -0.38667 -0.37760 -0.36678 -0.36246 -0.35370 -0.35272 -0.33942 -0.33313 -0.32824 -0.32742 -0.32442 -0.31561 -0.31022 -0.30500 -0.29776 -0.27980 -0.26472 -0.24896 -0.24499 -0.23801 -0.23071 -0.21736 -0.21452 -0.21152 -0.14533 -0.10935 -0.05645 -0.04365 -0.04117 -0.02412 -0.01790 0.00496 0.05724 0.06577 0.07701 0.08457 0.09463 0.09709 0.09937 0.10470 0.10578 0.11612 0.12277 0.12450 0.12804 0.13163 0.14048 0.14247 0.15175 0.15591 0.15740 0.16570 0.17418 0.17550 0.17916 0.18550 0.18772 0.19185 0.19852 0.20466 0.21059 0.21291 0.21957 0.22810 0.23177 0.24259 0.24294 0.25445 0.25703 0.26063 0.26460 0.27328 0.27563 0.28310 0.28805 0.29619 0.30102 0.30545 0.30631 0.30981 0.31468 0.32034 0.32698 0.33276 0.33642 0.33965 0.34257 0.34571 0.35384 0.35709 0.35863 0.36426 0.37056 0.37225 0.37605 0.38204 0.38442 0.39011 0.39144 0.39541 0.40291 0.40563 0.40976 0.41243 0.41571 0.42475 0.42864 0.43159 0.43916 0.44310 0.44552 0.44918 0.46129 0.46892 0.47354 0.48142 0.48961 0.49609 0.50875 0.52340 0.53189 0.53449 0.55667 0.56633 0.57481 0.58744 0.59782 0.60267 0.60877 0.61559 0.62297 0.63597 0.64122 0.64392 0.65037 0.65605 0.67122 0.68064 0.68563 0.69979 0.71117 0.72504 0.73999 0.75671 0.77278 0.79505 0.79865 0.80937 0.82490 0.86191 0.86742 0.88618 0.89057 0.89922 0.90527 0.91403 0.92926 0.93209 0.94518 0.95731 0.95904 0.97282 0.98156 0.99482 1.02518 1.03254 1.04203 1.04614 1.05420 1.06168 1.07163 1.08138 1.09331 1.11131 1.12019 1.12625 1.16014 1.16595 1.18583 1.19577 1.23870 1.24435 1.25847 1.28421 1.31292 1.32912 1.36491 1.38280 1.39395 1.48361 1.49615 1.51970 1.61084 1.70469 1.80727 22.26982 22.30853 22.36704 22.49250 22.52531 22.53630 22.54522 22.55468 22.56210 22.58812 22.59490 22.64229 22.64652 22.65483 22.66858 22.68013 22.68474 22.72795 22.76136 22.77769 22.79792 31.58459 41.54293 41.57683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.229286 -0.273225 -0.468246 -0.393009 0.573488 0.055352 0.467324 0.327938 -0.376905 -0.430122 -0.456095 -0.331373 -0.227790 -0.235198 -0.330489 -0.347069 -0.242726 -0.324230 -0.369870 0.312452 -0.252794 -0.234714 -0.224201 -0.538122 0.250692 0.327922 0.252982 0.222145 0.218929 0.239203 0.226074 0.226986 0.226262 0.277401 0.229887 0.234231 0.241369 0.233951 0.235669 0.235747 0.215353 0.214835 0.239271 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.229286 -0.273225 -0.140323 -0.142317 0.573488 0.055352 0.467324 0.327938 -0.123923 -0.207977 -0.237166 -0.092170 -0.001716 -0.008212 -0.104227 -0.069668 -0.012839 -0.089999 -0.128502 0.312452 -0.018842 0.000955 0.011546 0.131337 0.00000 -1.10791317e+00 1.72883479e-01 3.33592635e-01 3.31528074e+02 8.50219799e-01 1.97701733e+02 -9.50158279e+00 2.63467132e+01 2.09783064e+02 -2.9681 -0.0008 -0.0006 -0.0002 4.2069 10.4731 16.2653 23.4199 32.3860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0271 23.3016 32.3575 41.3052 55.0615 65.3366 72.1278 93.3944 133.9849 143.9063 165.2492 181.7452 201.5035 223.0926 240.5396 255.3002 300.1517 339.7464 365.6179 398.4986 404.2933 410.6976 420.9656 428.2999 451.9122 478.0940 510.1552 515.8654 539.1015 552.5213 608.1513 614.0441 616.4812 644.9855 648.4884 683.9078 695.2000 705.3990 711.1027 720.6642 762.4299 771.8601 790.1848 805.2372 807.8049 838.9116 848.5676 857.4843 880.7203 910.3570 925.0841 930.5696 944.2272 975.3982 982.1443 987.9540 989.6543 990.1510 992.2704 996.3811 1001.3095 1010.4931 1024.3173 1029.2689 1078.4145 1089.0819 1111.3787 1112.2375 1137.5062 1157.3016 1171.6184 1174.4898 1175.9417 1178.9349 1185.5881 1192.8106 1207.6512 1221.6259 1257.8311 1284.1190 1307.2137 1315.2686 1326.7968 1346.8552 1371.8136 1387.5927 1388.8472 1424.9107 1435.2197 1436.5465 1442.2617 1464.2552 1469.6995 1475.7529 1478.0323 1482.4594 1516.1290 1558.2174 1584.1556 1594.5682 1597.4100 1607.3566 1611.4811 1640.9141 2946.4956 2947.3028 3029.0887 3100.1884 3115.5200 3118.9558 3124.6773 3131.5121 3134.6250 3142.8560 3146.0132 3148.5177 3154.8863 3156.0258 3163.5745 3164.7571 3170.5520 3173.5503 3499.3260 5.1407 3.8166 5.4150 3.9654 4.3702 4.3301 3.8495 6.2824 5.3968 4.9231 4.7201 5.7610 4.0469 3.2237 2.4631 1.7874 4.0999 7.4162 5.9015 2.7680 2.8203 2.9845 4.2161 4.4993 5.4271 4.4269 2.2089 3.0885 1.3581 3.7170 5.5488 6.3788 6.3069 5.9901 6.1812 4.8621 1.6352 1.7281 3.3453 4.4073 2.3454 2.3464 1.2659 4.1977 1.8070 3.6711 1.2620 1.2621 3.6834 1.3868 1.5661 1.3582 1.4462 1.4008 4.3901 4.7997 1.6939 3.4413 4.1324 1.5022 3.4367 1.3472 2.3039 2.0139 1.6645 1.5899 1.2946 1.5036 2.7913 1.3394 1.3985 1.3005 1.2965 1.2763 1.1353 1.2200 1.4826 2.2922 2.6265 1.6864 1.3508 1.4612 1.4267 1.6370 3.9920 6.0259 8.2281 3.5363 1.3672 1.8074 2.1415 1.0511 1.7159 1.1182 2.1718 2.1794 2.9591 7.1124 6.0791 6.1916 5.9187 6.0301 6.1839 6.6810 1.0541 1.0600 1.1034 1.0884 1.0976 1.0893 1.0856 1.0854 1.0905 1.0886 1.0957 1.0870 1.0928 1.0940 1.1013 1.0957 1.0960 1.1002 1.0759 0.0008 0.0012 0.0033 0.0040 0.0078 0.0109 0.0118 0.0323 0.0571 0.0601 0.0759 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