Gaussian 09 GINC-KIMIK2031 CBGUSER 000186001 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 250.18739999999985 0 1 AuxInfo=1/0/N:20,9,10,11,13,19,18,16,17,14,15,12,8,4,6,7,5,3,1,2/E:(2,3,4)(8,9)(10,11)/CRV:1.2,6.2,7.3,8.3,9.3,10.3,11.3,13.3,16.3,20.1/rA:43OO1NCCCC3C3CCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5s6;s4;s5;s5;s5;s3;s3;s8;s8;s14;s15;s16s17;s12;s19;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6672.inp" -scrdir="/scratch/" chk=000186001.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 000186001 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 6 37 7 4 12 13 6 8 21 7 9 10 11 7 22 14 15 23 24 25 26 27 28 29 30 31 19 32 33 34 35 36 16 38 17 39 18 40 18 41 42 20 43 1.417 0.9968 1.2096 1.5095 1.5083 1.4932 1.5631 1.517 1.1323 1.5461 1.5326 1.5349 1.5374 1.546 1.1192 1.4021 1.4039 1.0982 1.0965 1.0946 1.1002 1.0961 1.0941 1.0962 1.1007 1.0977 1.4468 1.1177 1.1236 1.1052 1.1055 1.0987 1.3982 1.0876 1.3963 1.0956 1.3982 1.0886 1.399 1.0891 1.0883 1.2049 1.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 12 3 3 3 6 6 8 7 7 7 9 9 10 1 1 1 4 4 7 2 2 5 4 4 14 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 3 3 3 19 19 32 3 3 3 34 34 35 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 37 12 13 13 6 8 21 8 21 21 9 10 11 10 11 11 4 7 22 7 22 22 5 6 6 14 15 15 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 110.4742 110.2331 111.4098 110.0476 110.0735 110.122 110.4561 109.7546 107.1242 109.2573 111.5904 108.0128 106.5 109.7149 110.5508 110.4025 113.7692 107.6501 101.8444 110.0672 110.9974 112.2868 122.0525 117.7914 120.1538 119.8323 120.4143 119.749 110.5925 111.8312 112.5991 106.5288 106.6338 108.3379 111.1144 111.7273 111.6958 106.5916 107.739 107.7276 110.9955 111.7788 111.3969 107.4754 107.0022 107.9717 110.8544 113.0734 107.8408 109.817 108.4575 106.5904 109.2764 108.4073 115.2244 106.0528 109.2823 108.1982 119.9309 120.5915 119.4758 120.0809 118.9884 120.9305 120.2344 119.8076 119.9577 120.1131 119.8386 120.0481 119.8914 120.059 120.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 12 19 12 19 19 20 19 20 20 43 20 43 35 35 35 35 -1 -1 -2 -2 181.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.2242 179.8567 180.2795 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 37 37 37 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 9 9 10 10 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 4 4 22 22 4 4 15 15 4 4 14 14 8 8 38 38 8 8 39 39 14 14 40 40 15 15 41 41 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 7 22 6 8 21 6 8 21 19 32 33 19 32 33 34 35 36 34 35 36 1 7 22 1 7 22 1 7 22 14 15 14 15 14 15 2 6 2 6 2 6 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 2 5 2 5 2 5 16 38 16 38 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 76.1763 -46.0712 -164.324 -177.4569 -56.3169 64.4507 60.0672 -178.7928 -58.0252 176.1741 -60.0044 57.5853 -60.5523 63.2692 -179.1411 -60.2736 -175.4327 63.1939 177.1439 61.9848 -59.3886 79.8131 -159.2828 -34.3456 -41.5465 79.3576 -155.7052 -160.0583 -39.1542 85.783 131.865 -48.8937 -106.8045 72.4368 10.3805 -170.3782 -150.1244 30.4321 -29.4491 151.1075 89.1477 -90.2957 173.5574 55.0083 -67.2585 53.8824 -64.6667 173.0665 -68.1116 173.3392 51.0724 51.007 -67.9002 171.3482 172.847 53.9398 -66.8118 -65.0705 176.0223 55.2707 178.9905 59.0098 -61.8815 57.5976 -62.3831 176.7256 -63.9914 176.0279 55.1366 23.6796 -156.8536 -100.8293 78.6375 134.976 -45.5572 179.2794 -0.2347 0.033 -179.4811 -179.3846 0.4929 -0.1427 179.7349 0.108 -179.6824 179.6276 -0.1628 0.1116 179.9807 -179.7635 0.1056 -0.1395 -179.9505 179.6506 -0.1604 0.0295 179.8404 -179.8394 -0.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 258 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= 13861 NPrTT= 69867 LenC2= 12649 LenP2D= 40617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.26D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00239 0.00296 0.00322 0.00331 0.00393 0.00451 0.00640 0.00766 0.01024 0.01152 0.01372 0.01647 0.01925 0.02077 0.02104 0.02107 0.02111 0.02113 0.02121 0.02149 0.02201 0.02807 0.03356 0.04290 0.04711 0.04801 0.04890 0.05090 0.05244 0.05433 0.05491 0.05602 0.05632 0.05666 0.05691 0.05995 0.06203 0.06517 0.06664 0.06828 0.07446 0.07571 0.08428 0.08494 0.14454 0.15083 0.15340 0.15443 0.15774 0.15813 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16009 0.16019 0.16024 0.16032 0.16038 0.16075 0.16242 0.16576 0.17337 0.18181 0.19610 0.21142 0.21885 0.22005 0.22214 0.23106 0.23736 0.24594 0.25015 0.25745 0.26637 0.27257 0.27938 0.28403 0.28947 0.29160 0.30322 0.30919 0.31036 0.31788 0.31833 0.31911 0.32991 0.33097 0.33215 0.33556 0.33644 0.33758 0.33895 0.33951 0.34044 0.34108 0.34152 0.34227 0.34316 0.34371 0.34901 0.34938 0.34986 0.35017 0.37278 0.37712 0.38525 0.41346 0.41699 0.41771 0.43161 0.45383 0.45630 0.45906 0.46414 0.48574 0.83610 1.02955 RFO step: Lambda=-1.30194439D-07. 1 2 3 0.00230661 0.00000219 0.00000000 0.00000110 0.00000007 0.00000007 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 2.74285 1.88636 2.38722 2.81728 2.81162 2.78754 2.98476 2.89437 2.12424 2.92864 2.92593 2.94931 2.94582 2.92158 2.08169 2.67506 2.68123 2.08879 2.08953 2.08839 2.08355 2.08924 2.08895 2.08883 2.08879 2.08522 2.78691 2.12127 2.09076 2.08195 2.08416 2.11697 2.67075 2.07391 2.66819 2.06751 2.67114 2.07084 2.67416 2.07122 2.07103 2.32951 2.03077 1.86081 1.91942 2.04945 1.97523 1.93314 1.92013 1.92915 1.94119 1.84845 1.89027 1.99317 1.85701 1.88800 1.90737 1.91879 1.89662 1.96102 1.91135 1.85565 1.94591 1.88935 1.89725 2.09737 2.04773 2.13703 2.11712 2.08747 2.07851 1.90379 1.95487 1.96384 1.87309 1.87370 1.89068 1.92712 1.94460 1.91098 1.88885 1.90292 1.88848 1.91001 1.94730 1.92911 1.88281 1.89780 1.89559 1.98383 1.94941 1.88038 1.88966 1.89487 1.86111 1.91901 1.88752 1.99098 1.87460 1.90771 1.88008 2.10653 2.09112 2.08549 2.09914 2.06369 2.11997 2.09401 2.09287 2.09630 2.10048 2.09005 2.09264 2.08762 2.09707 2.09846 3.16937 3.14042 3.11403 3.15867 1.59234 -0.58016 -2.62701 2.92468 -1.20523 0.88152 0.63265 2.78592 -1.41051 2.92951 -1.20924 0.82910 -1.02325 1.12119 -3.12365 -1.14588 3.09538 1.00413 2.87104 0.82912 -1.26213 1.10870 -3.02120 -0.93514 -1.03238 1.12091 -3.07622 -3.08231 -0.92902 1.15703 2.35889 -0.79673 -1.77573 1.35183 0.24863 -2.90699 -3.00934 0.08174 -0.90372 2.18736 1.13138 -2.06073 -3.13263 1.07962 -1.05536 1.07320 -0.99774 -3.13272 -1.00700 -3.07794 1.07027 0.98836 -1.11115 3.08368 -3.13485 1.04882 -1.03953 -1.04097 -3.14048 1.05435 -2.96549 1.23532 -0.87588 1.13056 -0.95181 -3.06301 -0.95621 -3.03858 1.13341 0.45001 -2.64242 -1.73126 1.45949 2.47055 -0.62188 3.11717 -0.03540 -0.01047 3.12015 -3.11536 0.05593 0.01252 -3.09938 0.00009 3.13704 -3.13057 0.00639 -0.00425 3.14122 3.10667 -0.03105 0.00830 3.14090 -3.12864 0.00396 -0.00623 -3.13882 3.13148 -0.00111 -0.00005 -0.00004 -0.00001 0.00013 0.00009 0.00007 0.00004 -0.00002 -0.00003 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00094 -0.00024 -0.00078 -0.00033 -0.00087 -0.00094 -0.00147 -0.00115 -0.00168 -0.00119 -0.00172 0.00008 0.00005 0.00008 0.00044 0.00041 0.00044 0.00040 0.00037 0.00040 0.00088 0.00076 0.00076 0.00072 0.00059 0.00059 0.00080 0.00068 0.00068 0.00066 0.00065 0.00072 0.00046 0.00045 0.00052 0.00043 0.00042 0.00050 -0.00010 0.00041 0.00010 0.00061 0.00004 0.00055 -0.00022 -0.00017 0.00032 0.00036 0.00023 0.00020 -0.00030 -0.00033 -0.00013 -0.00013 -0.00017 -0.00017 0.00009 0.00003 0.00012 0.00006 -0.00009 -0.00002 -0.00009 -0.00002 0.00011 0.00003 0.00017 0.00010 -0.00005 -0.00002 0.00004 0.00036 0.00041 0.00032 0.00011 -0.00003 -0.00005 -0.00008 -0.00007 0.00028 -0.00012 -0.00009 -0.00003 0.00002 0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00002 0.00005 0.00000 -0.00008 -0.00004 -0.00002 -0.00001 -0.00003 -0.00006 -0.00002 0.00001 0.00004 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00014 -0.00040 -0.00026 0.00012 0.00004 -0.00009 -0.00010 0.00000 0.00002 0.00014 -0.00033 0.00018 -0.00010 0.00013 -0.00003 -0.00007 -0.00012 0.00014 -0.00007 0.00007 0.00006 -0.00002 0.00003 -0.00004 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00012 -0.00003 0.00000 -0.00010 -0.00007 0.00006 -0.00012 0.00017 -0.00004 0.00001 0.00007 0.00002 -0.00006 0.00000 0.00012 -0.00014 -0.00004 -0.00008 -0.00004 0.00006 0.00005 0.00005 -0.00003 0.00000 -0.00015 0.00001 0.00007 0.00011 0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00020 0.00030 0.00144 -0.00054 -0.00032 -0.00040 0.00195 0.00193 0.00193 0.00284 0.00282 0.00282 0.00035 0.00034 0.00033 -0.00058 -0.00058 -0.00060 -0.00092 -0.00092 -0.00096 -0.00006 -0.00005 -0.00009 -0.00050 -0.00076 -0.00068 -0.00057 -0.00083 -0.00075 -0.00054 -0.00080 -0.00072 -0.00051 -0.00094 -0.00039 -0.00083 -0.00044 -0.00088 -0.00153 -0.00208 -0.00181 -0.00236 -0.00193 -0.00248 0.00005 0.00008 0.00012 0.00046 0.00049 0.00053 0.00048 0.00051 0.00055 0.00085 0.00065 0.00068 0.00075 0.00056 0.00058 0.00084 0.00064 0.00066 0.00065 0.00059 0.00080 0.00027 0.00021 0.00042 0.00033 0.00028 0.00049 0.00010 0.00063 0.00032 0.00086 0.00024 0.00077 -0.00016 -0.00015 0.00028 0.00028 0.00015 0.00015 -0.00027 -0.00027 -0.00010 -0.00009 -0.00011 -0.00009 0.00010 0.00006 0.00010 0.00006 -0.00008 0.00001 -0.00009 -0.00001 0.00008 -0.00001 0.00011 0.00003 2.74279 1.88634 2.38726 2.81764 2.81204 2.78786 2.98487 2.89434 2.12419 2.92855 2.92585 2.94959 2.94570 2.92149 2.08167 2.67508 2.68124 2.08879 2.08957 2.08838 2.08354 2.08923 2.08897 2.08881 2.08884 2.08521 2.78683 2.12122 2.09074 2.08193 2.08413 2.11691 2.67073 2.07392 2.66822 2.06751 2.67117 2.07084 2.67414 2.07123 2.07104 2.32951 2.03078 1.86081 1.91928 2.04906 1.97498 1.93326 1.92017 1.92907 1.94109 1.84845 1.89030 1.99331 1.85668 1.88818 1.90726 1.91892 1.89659 1.96095 1.91123 1.85579 1.94584 1.88942 1.89731 2.09735 2.04777 2.13700 2.11711 2.08748 2.07851 1.90378 1.95489 1.96396 1.87306 1.87371 1.89057 1.92705 1.94465 1.91086 1.88902 1.90288 1.88849 1.91008 1.94732 1.92905 1.88281 1.89792 1.89545 1.98379 1.94933 1.88035 1.88972 1.89492 1.86116 1.91898 1.88753 1.99084 1.87461 1.90778 1.88019 2.10654 2.09109 2.08551 2.09913 2.06372 2.11995 2.09400 2.09289 2.09629 2.10050 2.09004 2.09264 2.08762 2.09707 2.09847 3.16936 3.14061 3.11433 3.16011 1.59180 -0.58048 -2.62741 2.92663 -1.20330 0.88345 0.63549 2.78875 -1.40769 2.92986 -1.20890 0.82943 -1.02383 1.12060 -3.12425 -1.14681 3.09446 1.00317 2.87098 0.82906 -1.26222 1.10820 -3.02196 -0.93582 -1.03295 1.12008 -3.07697 -3.08286 -0.92983 1.15631 2.35839 -0.79767 -1.77613 1.35100 0.24819 -2.90787 -3.01087 0.07966 -0.90553 2.18500 1.12945 -2.06321 -3.13258 1.07970 -1.05524 1.07366 -0.99725 -3.13219 -1.00652 -3.07743 1.07082 0.98921 -1.11050 3.08436 -3.13410 1.04938 -1.03895 -1.04013 -3.13984 1.05501 -2.96484 1.23591 -0.87508 1.13083 -0.95160 -3.06259 -0.95587 -3.03830 1.13389 0.45011 -2.64179 -1.73094 1.46035 2.47079 -0.62111 3.11702 -0.03555 -0.01019 3.12043 -3.11521 0.05608 0.01224 -3.09965 -0.00002 3.13695 -3.13067 0.00630 -0.00416 3.14128 3.10676 -0.03099 0.00822 3.14091 -3.12874 0.00395 -0.00615 -3.13883 3.13159 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000017 0.009337 0.002307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.623248e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 6 37 7 4 12 13 6 8 21 7 9 10 11 7 22 14 15 23 24 25 26 27 28 29 30 31 19 32 33 34 35 36 16 38 17 39 18 40 18 41 42 20 43 1.4515 0.9982 1.2633 1.4908 1.4878 1.4751 1.5795 1.5316 1.1241 1.5498 1.5483 1.5607 1.5589 1.546 1.1016 1.4156 1.4188 1.1053 1.1057 1.1051 1.1026 1.1056 1.1054 1.1054 1.1053 1.1034 1.4748 1.1225 1.1064 1.1017 1.1029 1.1203 1.4133 1.0975 1.4119 1.0941 1.4135 1.0958 1.4151 1.096 1.0959 1.2327 1.0746 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 12 3 3 3 6 6 8 7 7 7 9 9 10 1 1 1 4 4 7 2 2 5 4 4 14 5 5 5 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 3 3 3 19 19 32 3 3 3 34 34 35 8 8 16 8 8 17 14 14 18 15 15 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 37 12 13 13 6 8 21 8 21 21 9 10 11 10 11 11 4 7 22 7 22 22 5 6 6 14 15 15 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 33 32 33 33 34 35 36 35 36 36 16 38 38 17 39 39 18 40 40 18 41 41 17 42 42 106.6163 109.9749 117.425 113.1726 110.7608 110.0153 110.5323 111.222 105.9084 108.3047 114.2001 106.3991 108.1747 109.284 109.9384 108.6683 112.358 109.5124 106.3208 111.4926 108.2516 108.7042 120.1704 117.3265 122.4431 121.3021 119.603 119.0901 109.079 112.006 112.5199 107.3199 107.3553 108.3278 110.4159 111.4172 109.4909 108.2232 109.0295 108.2017 109.4358 111.5723 110.5298 107.8771 108.7358 108.6095 113.6652 111.693 107.738 108.2694 108.5678 106.6339 109.9512 108.1471 114.0748 107.4067 109.3035 107.7207 120.695 119.8125 119.4895 120.2717 118.2405 121.4652 119.9777 119.9124 120.1094 120.3489 119.7512 119.8995 119.6118 120.1535 120.2327 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 12 19 12 19 20 19 20 43 20 35 35 35 -1 -1 -2 181.5917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9326 178.4207 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 37 37 37 12 12 12 13 13 13 4 4 4 13 13 13 4 4 4 12 12 12 3 3 3 8 8 8 21 21 21 3 3 6 6 21 21 9 9 10 10 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 4 4 22 22 4 4 15 15 4 4 14 14 8 8 38 38 8 8 39 39 14 14 40 40 15 15 41 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 7 22 6 8 21 6 8 21 19 32 33 19 32 33 34 35 36 34 35 36 1 7 22 1 7 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179.9603 -179.258 0.2268 -0.357 -179.8414 179.4205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:20,9,10,11,13,19,18,16,17,14,15,12,8,4,6,7,5,3,1,2/E:(2,3,4)(8,9)(10,11)/CRV:1.2,6.2,7.3,8.3,9.3,10.3,11.3,13.3,16.3,20.1/rA:43OO1NCCCC3C3CCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5s6;s4;s5;s5;s5;s3;s3;s8;s8;s14;s15;s16s17;s12;s19;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.602281 0.000000 3.174325 4.676132 0.000000 2.497357 3.300677 1.509456 0.000000 3.808607 2.416302 4.530113 3.367976 0.000000 1.417034 2.365883 2.518213 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13228 0.85949 0.94193 0.90585 1.32774 1.03823 1.09981 0.50755 0.23755 0.36541 1.13245 0.85918 0.97383 0.84708 1.25131 1.07890 1.07516 0.38353 0.21275 0.34357 1.15956 0.83064 0.83878 0.83133 0.91952 0.90231 1.13695 0.13114 0.07740 0.30030 1.17437 0.81381 0.72427 0.65246 0.82507 0.86198 0.90344 0.03496 0.01882 0.12621 1.17433 0.81396 0.72757 0.48534 0.87184 0.86416 0.85940 0.00447 -0.02259 0.00361 1.17438 0.81386 0.73686 0.61296 0.88035 0.90747 0.78568 0.09155 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AuxInfo=1/0/N:20,9,10,11,13,19,18,16,17,14,15,12,8,4,6,7,5,3,1,2/E:(2,3,4)(8,9)(10,11)/CRV:1.2,6.2,7.3,8.3,9.3,10.3,11.3,13.3,16.3,20.1/rA:43OO1NCCCC3C3CCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5s6;s4;s5;s5;s5;s3;s3;s8;s8;s14;s15;s16s17;s12;s19;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679953 0.000000 3.025310 4.670905 0.000000 2.519035 3.355812 1.490839 0.000000 3.862193 2.442429 4.763044 3.490266 0.000000 1.451453 2.403994 2.527184 1.579465 2.713431 0.000000 2.448666 1.263265 3.891859 2.583458 1.549768 1.546032 0.000000 3.014886 3.344235 2.476208 1.531635 4.198152 2.567491 3.100536 0.000000 4.334640 3.767468 4.519104 3.586239 1.548333 3.017810 2.601228 4.714557 0.000000 4.563258 2.881523 6.083457 4.867353 1.560706 3.762216 2.490648 5.508326 2.535594 0.000000 4.909320 3.023865 5.384609 3.987178 1.558861 3.731631 2.517722 4.299654 2.544313 2.534434 0.000000 4.452765 5.778699 1.487848 2.439623 5.673244 3.836482 5.000007 2.992474 5.313857 7.126926 5.984824 0.000000 3.289943 5.262922 1.475103 2.534625 5.023734 2.868825 4.331332 3.818164 4.444859 6.170319 5.948900 2.473233 0.000000 4.167471 3.581079 3.679883 2.569574 4.269376 3.523440 3.490438 1.415581 4.961442 5.588450 3.851177 3.848970 5.017855 0.000000 3.075371 3.950419 2.931043 2.550697 5.324950 3.280932 3.996405 1.418846 5.906208 6.470923 5.556140 3.490710 4.218944 2.443356 0.000000 5.093159 4.334062 4.835370 3.869209 5.418679 4.722702 4.580117 2.458417 6.278734 6.587406 4.836467 4.890186 6.237787 1.413300 2.826982 0.000000 4.240813 4.639237 4.289520 3.852681 6.280828 4.540154 4.972322 2.454886 7.046272 7.347568 6.276761 4.611218 5.611962 2.818938 1.411943 2.444844 0.000000 5.124430 4.809553 5.085049 4.373527 6.324559 5.140887 5.221501 2.842194 7.210245 7.401862 5.975122 5.215327 6.490309 2.447811 2.452588 1.413507 1.415104 0.000000 5.361258 7.056556 2.479946 3.767170 7.050314 5.005883 6.314297 4.223190 6.597088 8.455384 7.446259 1.474771 2.972092 5.148998 4.339913 6.019368 5.341908 6.108560 0.000000 6.315839 8.193238 3.591759 4.953280 8.236727 6.105579 7.474320 5.357657 7.728911 9.611583 8.673750 2.706995 3.823141 6.296818 5.283876 7.062846 6.175386 7.014549 1.232724 0.000000 3.438004 3.677603 2.159113 1.124101 3.112757 2.175232 2.719999 2.165869 2.987242 4.632394 3.376089 2.630465 2.993203 2.639093 3.450658 4.046815 4.614248 4.856616 4.076546 5.300585 0.000000 2.053979 3.213861 2.706090 2.190445 2.835056 1.101585 2.167026 3.501269 2.617994 3.766206 4.089825 4.020509 2.468544 4.453176 4.223287 5.729340 5.548599 6.191883 5.078255 6.116818 2.517570 0.000000 5.422551 4.597135 5.513947 4.597436 2.176682 4.115909 3.538254 5.662445 1.105339 2.770062 2.749936 6.168332 5.403436 5.732167 6.915126 7.008841 8.002858 8.048156 7.446033 8.565640 3.861952 3.700937 0.000000 4.123271 4.062209 4.546592 3.856119 2.214269 3.002765 2.903693 5.140718 1.105730 2.779260 3.523948 5.514967 4.143775 5.638512 6.173611 6.969996 7.406470 7.756339 6.657506 7.711209 3.495656 2.267726 1.781048 0.000000 4.349005 4.125161 3.803575 2.999702 2.220218 2.924224 2.900622 4.206732 1.105129 3.522103 2.831915 4.387553 3.831980 4.470601 5.464334 5.851360 6.639051 6.807412 5.676152 6.813933 2.199297 2.572399 1.780968 1.792332 0.000000 4.722057 2.571981 6.552556 5.242380 2.202722 4.138681 2.695556 5.601377 3.501281 1.102568 2.771441 7.613606 6.801540 5.566747 6.447744 6.369425 7.148731 7.115352 8.961563 10.129628 5.124611 4.384206 3.776905 3.802005 4.383231 0.000000 4.326294 3.202354 6.100178 5.059643 2.217710 3.729595 2.771529 5.854859 2.797245 1.105576 3.514072 7.281178 5.962056 6.176306 6.684640 7.220698 7.656437 7.898776 8.506527 9.601994 4.977751 3.526556 3.147038 2.584507 3.822459 1.788951 0.000000 5.604432 3.912448 6.858062 5.660967 2.192953 4.689451 3.463045 6.351507 2.763430 1.105424 2.764922 7.791884 6.889161 6.302160 7.414083 7.308614 8.283622 8.239476 9.138030 10.299977 5.249024 4.579341 2.537322 3.096220 3.791677 1.797891 1.791021 0.000000 5.892989 3.985678 6.296920 4.966024 2.190572 4.683551 3.476390 5.364898 2.817334 2.716977 1.105364 6.827540 6.743778 4.854064 6.648546 5.791980 7.359039 6.991204 8.279070 9.497807 4.240128 4.876567 2.567975 3.812404 3.230819 3.040697 3.749382 2.483977 0.000000 4.999683 3.499058 4.864966 3.527019 2.217854 3.722374 2.867765 3.786977 2.766831 3.513098 1.105338 5.229404 5.574190 3.210352 5.147557 4.277413 5.870318 5.514559 6.699881 7.928185 2.736541 4.123576 3.043646 3.815413 2.602119 3.817428 4.390155 3.758034 1.787101 0.000000 5.006442 2.691819 5.833373 4.357862 2.203208 4.057652 2.681141 4.320557 3.507870 2.817744 1.103449 6.472044 6.542918 3.710628 5.435032 4.427905 5.945087 5.514250 7.932343 9.160782 3.948181 4.628625 3.783945 4.381527 3.824311 2.602877 3.830293 3.181448 1.795267 1.793826 0.000000 5.048078 6.078403 2.169894 2.799148 5.517489 4.152200 5.151558 3.565804 4.936513 7.013160 5.732769 1.122526 2.804254 4.159536 4.362406 5.308039 5.466746 5.877107 2.114933 3.227715 2.522928 4.171654 5.647939 5.220679 3.900589 7.605958 7.228949 7.538385 6.440897 4.902146 6.365817 0.000000 4.669184 5.666197 2.107323 2.554864 5.806134 4.096729 5.061315 2.506985 5.691932 7.291661 5.881322 1.106384 3.404839 3.133487 2.968788 3.991911 3.861779 4.305349 2.106695 3.229468 2.751498 4.537265 6.533262 6.050909 4.789830 7.647609 7.572240 7.976977 6.771919 5.056091 6.222428 1.787506 0.000000 2.651489 4.923820 2.121033 2.851943 4.939295 2.607263 4.099297 4.069039 4.512448 5.872594 6.064567 3.407327 1.101719 5.355388 4.295145 6.525897 5.684387 6.666978 3.874974 4.634256 3.505573 2.129174 5.526639 4.026443 4.152267 6.451427 5.505127 6.675999 6.883892 5.877723 6.576686 3.847544 4.206477 0.000000 4.161858 6.300633 2.098978 3.449143 6.119265 3.927723 5.415638 4.556422 5.475292 7.264316 7.003527 2.610005 1.102891 5.775812 4.758745 6.911987 6.084924 7.047926 2.509923 3.062018 3.904866 3.548299 6.384715 5.141535 4.804601 7.899874 7.022866 7.967953 7.787396 6.562141 7.599222 3.007333 3.628197 1.776834 0.000000 3.874152 5.454241 2.186112 2.863901 4.693257 3.104228 4.351995 4.325196 3.808234 5.837452 5.626281 2.899160 1.120250 5.335085 5.001755 6.662418 6.395776 7.118703 3.532866 4.398876 2.916120 2.429774 4.645576 3.481411 3.146573 6.609550 5.646940 6.409962 6.279197 5.257006 6.375512 2.782405 3.871641 1.812382 1.795398 0.000000 0.998218 2.147226 3.685637 2.928109 3.936700 1.982875 2.405038 2.956323 4.732538 4.527061 4.804615 5.001207 4.192564 3.920197 2.886408 4.640807 3.801964 4.591246 5.973223 6.950337 3.815387 2.825102 5.777887 4.669093 4.825471 4.451130 4.412178 5.611758 5.827707 4.969551 4.680027 5.628106 5.012553 3.629960 5.054347 4.773140 0.000000 4.640122 3.721701 3.996167 2.780193 3.791374 3.688982 3.421037 2.180145 4.389715 5.179568 3.105811 4.071439 5.202425 1.097463 3.439858 2.174601 3.916316 3.438829 5.475089 6.668855 2.390099 4.468059 5.012024 5.218828 3.869608 5.255535 5.886848 5.738253 4.004720 2.290632 3.122800 4.082837 3.477281 5.625201 6.021708 5.288519 4.486556 0.000000 2.723991 4.334291 2.638921 2.718889 5.675729 3.247976 4.282789 2.163139 6.103928 6.754381 6.163873 3.412100 3.700503 3.425067 1.094078 3.920427 2.191638 3.452444 4.005442 4.828240 3.778583 4.029482 7.169993 6.181091 5.677061 6.810531 6.793719 7.737619 7.247583 5.816356 6.139494 4.406595 3.176062 3.640049 4.114998 4.640122 2.762028 4.330694 0.000000 6.053533 4.934806 5.776443 4.745890 5.835439 5.574250 5.218218 3.448406 6.741940 6.950383 4.978665 5.717328 7.165186 2.177826 3.922783 1.095839 3.439965 2.180128 6.869382 7.911734 4.729386 6.551339 7.341288 7.544081 6.339536 6.672707 7.704324 7.558532 5.805740 4.403809 4.479982 5.994322 4.788592 7.497414 7.858072 7.492112 5.566711 2.500023 5.016076 0.000000 4.745134 5.405788 4.954516 4.724661 7.211521 5.299857 5.822783 3.445837 7.979545 8.194891 7.297936 5.293020 6.180696 3.914969 2.175040 3.438496 1.096045 2.179481 5.792422 6.462361 5.579899 6.271205 8.970160 8.252853 7.597494 7.953565 8.420267 9.174927 8.388352 6.939127 6.932130 6.246580 4.598448 6.163143 6.533786 7.070628 4.289840 5.012327 2.527163 4.346791 0.000000 6.098936 5.662111 6.146353 5.469439 7.276659 6.196378 6.195976 3.938139 8.233104 8.278742 6.831026 6.208641 7.553735 3.441941 3.445701 2.180689 2.182976 1.095944 7.009677 7.836853 5.932100 7.260390 9.039229 8.802761 7.855274 7.897882 8.806442 9.101442 7.807028 6.397503 6.265549 6.875278 5.250982 7.714736 8.070511 8.204704 5.491352 4.344109 4.361706 2.513753 2.513284 0.000000 7.211427 9.200246 4.608991 6.000377 9.280493 7.096957 8.499741 6.372246 8.739553 10.632658 9.745137 3.781555 4.704047 7.316977 6.182973 8.012118 6.990607 7.870388 2.307306 1.074635 6.370553 7.071556 9.567202 8.669710 7.831775 11.157279 10.580365 11.325389 10.564189 9.000867 10.231488 4.255887 4.256814 5.436580 3.811969 5.276085 7.854574 7.718449 5.659684 8.856892 7.159381 8.629989 0.000000 0.4168188 0.2622175 0.1978093 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= 239 240 240 240 240 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 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= 13861 NPrTT= 69867 LenC2= 12601 LenP2D= 40278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.18D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.109733572634 -865.188421721127 -0.078688148493 -865.431358874356 -0.242937153229 -865.445050671402 -0.013691797047 -865.518622925396 -0.073572253993 -865.521127865804 -0.002504940408 -865.521276292953 -0.000148427149 -865.521348394357 -0.000072101404 -865.521362268201 -0.000013873844 -865.521306342670 0.000055925531 -865.521306130890 0.000000211779 -865.521306748211 -0.000000617321 -865.521306856067 -0.000000107856 -865.521306892020 -0.000000035952 -865.521306893297 -0.000000001277 -865.521306893382 -0.000000000085 -865.521306893473 -0.000000000091 -865.521306893436 0.000000000037 -865.521306893 18 8.619785526337e+02 -5.251620497977e+03 1.905820028519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61858953e-01 5.24560229e-01 1.27368662e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 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 1 1 1 1 0.010313380 -0.011961368 -0.023496837 -0.024710086 -0.067387665 -0.021498121 -0.009176009 0.004414717 0.010746770 0.009253218 0.008204573 0.004891039 -0.000885954 -0.001005952 -0.005487154 -0.006202570 0.013049492 -0.005392614 0.020063999 0.065001726 0.022369604 -0.006480057 0.010577641 0.006059236 -0.000256322 0.005510105 0.001371370 -0.005493340 -0.007538423 -0.000038445 -0.000726031 -0.002320670 0.010054069 -0.007895282 -0.017959793 -0.006463370 0.010743751 -0.001775820 -0.018651561 -0.002379305 -0.000445489 0.002442773 0.004608964 0.007797608 -0.011913940 -0.003620221 -0.006460310 0.008004839 0.005681441 -0.003192869 -0.006701655 0.002544825 -0.010477827 0.000422311 -0.029723788 -0.020159067 0.008980626 0.016746114 0.010469876 -0.002789546 0.010103743 -0.002142057 -0.008318879 -0.004324325 -0.011276975 0.010393377 -0.003770042 0.001043216 0.003935577 -0.000422280 0.000830185 -0.006084385 0.006093473 0.001748783 0.001221983 0.000639714 -0.002379895 0.000492704 -0.000527567 0.002817113 -0.005646354 -0.002338705 0.004788958 0.005847331 -0.004125172 0.004954042 0.002655992 -0.001712099 0.001283243 0.003636811 -0.000691246 -0.005234053 -0.000480271 -0.002566559 0.001299474 0.000172382 -0.003875048 0.010430087 0.000824751 0.003005413 0.002390661 0.003333738 -0.000768788 -0.001131791 0.002034129 -0.004619317 0.000541108 0.010992510 -0.002339285 0.003472983 0.001501653 -0.002997369 0.003133167 0.004105584 0.000442476 0.000123665 0.002262130 -0.001313478 -0.003111515 0.003692815 0.002655849 -0.001638990 -0.003306600 0.001391295 -0.005013787 0.000288789 0.029652592 0.018731894 -0.006465158 0.067387665 0.011911406 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -865.542553834038 -865.542585277149 -0.000031443111 -865.542584690655 0.000000586494 -865.542585422707 -0.000000732053 -865.542585467123 -0.000000044416 -865.542585473871 -0.000000006748 -865.542585474286 -0.000000000416 -865.542585474357 -0.000000000071 -865.542585474388 -0.000000000030 -865.542585474 9 8.610281710075e+02 -5.212812287905e+03 1.887096122490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 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 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 -18.772917 -18.757211 -13.999813 -9.997933 -9.964946 -9.950335 -9.947531 -9.938306 -9.914264 -9.912599 -9.909503 -9.905930 -9.905425 -9.904654 -9.902843 -9.902645 -9.901432 -9.898346 -9.896788 -9.894125 -0.974445 -0.926511 -0.850335 -0.774778 -0.756311 -0.717190 -0.691149 -0.671627 -0.666516 -0.641025 -0.632480 -0.627544 -0.615173 -0.562533 -0.550826 -0.543057 -0.513353 -0.493920 -0.478019 -0.462809 -0.450093 -0.439238 -0.432238 -0.428267 -0.414545 -0.407549 -0.400612 -0.398460 -0.394956 -0.386038 -0.372137 -0.369974 -0.365615 -0.361155 -0.354332 -0.350434 -0.344089 -0.333573 -0.332721 -0.329968 -0.322191 -0.315072 -0.304387 -0.301101 -0.296313 -0.292980 -0.282078 -0.243897 -0.237263 -0.232041 -0.222986 -0.220910 -0.210504 -0.169486 -0.085047 -0.039931 -0.035527 -0.001413 0.013165 0.048753 0.061339 0.075610 0.085082 0.089314 0.094012 0.100550 0.107948 0.109477 0.111349 0.116992 0.122401 0.124284 0.127989 0.134801 0.137362 0.144294 0.146607 0.146960 0.150831 0.154319 0.159234 0.166743 0.172257 0.179445 0.182021 0.186695 0.189312 0.193838 0.198244 0.209080 0.211460 0.218293 0.221351 0.231120 0.233227 0.249468 0.253989 0.256162 0.258943 0.266336 0.269231 0.276510 0.276973 0.284745 0.296264 0.298775 0.308660 0.312815 0.317026 0.322715 0.337971 0.345813 0.349374 0.355735 0.361490 0.368099 0.372091 0.377497 0.378249 0.384267 0.387716 0.395719 0.398122 0.404688 0.408568 0.412589 0.420106 0.429000 0.438591 0.448456 0.454168 0.462942 0.469787 0.488093 0.492361 0.499897 0.513978 0.525736 0.529534 0.536420 0.551961 0.566003 0.575634 0.586069 0.592940 0.611656 0.620983 0.631685 0.634027 0.672761 0.680205 0.698081 0.716385 0.725990 0.750549 0.761429 0.781652 0.806948 0.817483 0.842601 0.847287 0.865664 0.886818 0.896472 0.909585 0.920603 0.935663 0.946573 0.950901 0.956272 0.967456 0.977404 0.989017 0.997264 1.021384 1.034174 1.043413 1.055480 1.067877 1.087599 1.098599 1.100452 1.110212 1.133006 1.143840 1.152970 1.153210 1.168471 1.187032 1.192055 1.203253 1.215255 1.235964 1.257793 1.271089 1.286995 1.305617 1.315377 1.351417 1.400925 1.416338 1.441472 1.524776 1.613467 1.736026 1.777197 22.326276 22.393366 22.452174 22.550767 22.561219 22.578066 22.586293 22.597135 22.624830 22.632825 22.649391 22.666566 22.675908 22.697021 22.709083 22.761014 22.791187 31.558571 41.545396 41.557655 29.116465 29.117550 22.048868 15.954642 15.957107 15.957868 15.957708 15.959478 15.952301 15.954213 15.956903 15.954406 15.955690 15.956197 15.955493 15.955728 15.956146 15.956324 15.954161 15.956354 2.525285 2.615675 1.744988 1.503649 1.413103 1.580742 1.677732 1.604985 1.639561 1.573765 1.374230 1.344274 1.640755 1.575362 1.518129 1.458252 1.495632 1.462676 1.273293 1.079827 1.199726 1.204204 1.371731 1.429743 1.344755 1.109656 1.362192 1.122793 1.264701 1.375940 1.459663 1.190933 1.295037 1.198788 1.278076 1.197195 1.327767 1.385483 1.219176 1.200594 1.305260 1.175020 1.379519 1.471464 1.468834 1.465299 2.159500 1.197700 1.178967 1.811025 1.601251 1.423531 2.008767 1.694278 2.057480 1.438999 1.392078 1.435189 1.309398 1.243266 1.445602 1.286395 1.376036 1.255034 1.322141 1.356618 1.253714 1.193371 1.334124 1.207682 1.649493 1.219086 1.473062 1.243053 1.091429 1.096930 1.305847 1.381126 1.087621 1.076669 1.107558 1.183204 1.473668 1.492141 1.348861 1.189778 1.478541 1.343731 1.249744 1.432735 1.478006 1.437518 1.560321 1.792989 1.411244 1.828463 1.319623 1.328898 1.584657 1.431694 1.672574 1.357435 1.390350 1.349490 1.524543 1.441619 1.479532 1.432663 1.573244 1.959098 1.888967 1.690871 1.748401 1.810890 2.146764 1.636029 1.832436 1.593075 1.457471 1.859895 1.829317 2.402634 1.929715 2.063765 2.053499 1.879604 1.905108 2.014777 2.191837 1.936676 2.126841 1.961940 1.934539 2.029906 2.000959 2.025350 2.098463 2.045328 2.388259 1.912426 2.059461 1.904992 1.929417 2.217217 1.855997 2.452817 2.512087 2.057663 2.824218 2.038309 1.845229 2.274131 2.137827 2.581468 2.225805 2.341827 2.542305 2.665962 2.777773 3.275775 2.772014 2.793222 2.869499 2.863940 2.922499 2.929433 3.007401 3.048807 3.016299 2.975878 2.909005 2.795654 2.727590 2.904216 2.758989 2.885320 2.951452 2.828985 2.878832 2.830278 2.770559 2.766428 2.641891 2.655748 2.626994 2.675051 2.622286 2.742631 2.828155 2.702454 2.681676 2.874201 2.794160 2.814988 2.939678 2.737455 3.116428 3.206094 3.036998 3.027382 2.853003 3.008706 3.077760 3.854794 5.173771 5.108375 57.407073 57.380704 57.409302 57.409262 57.404874 57.400083 57.392124 57.385714 57.392455 57.397502 57.397914 57.386743 57.393898 57.398903 57.396427 57.438639 57.383442 80.071094 105.845483 105.841557 8.610281710075D+02 PT8503.500S 2017-10-10T04:01:07.000+02:00 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 H H H H H H H H H H H H H H H H H H H H H H H -0.415825 -0.157766 -0.127938 -0.135391 0.217928 -0.254431 0.103310 0.414280 -0.762613 -0.738432 -0.734929 -0.446513 -0.657692 -0.445423 -0.384399 -0.233734 -0.247896 -0.240680 0.218721 -0.509745 0.177090 0.244553 0.229911 0.228543 0.231913 0.250204 0.222586 0.215462 0.231399 0.211362 0.240074 0.208601 0.267654 0.224910 0.261055 0.191936 0.370103 0.236651 0.310740 0.228703 0.234354 0.232952 0.288410 0.00000 -9.95034 -9.94753 -9.93831 -9.91426 -9.91260 -9.90950 -9.90593 -9.90543 -9.90465 -9.90284 -9.90265 -9.90143 -9.89835 -9.89679 -9.89412 -0.97445 -0.92651 -0.85034 -0.77478 -0.75631 -0.71719 -0.69115 -0.67163 -0.66652 -0.64103 -0.63248 -0.62754 -0.61517 -0.56253 -0.55083 -0.54306 -0.51335 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13233 0.85945 0.94321 0.92303 1.30886 1.08314 1.05186 0.50653 0.28312 0.34238 1.13254 0.85912 0.97533 0.87670 1.23796 1.04429 1.08306 0.40501 0.23371 0.35387 1.15938 0.83087 0.82623 0.77912 0.94255 0.99638 1.07111 0.15044 0.15957 0.20704 1.17439 0.81389 0.72603 0.64820 0.81521 0.86716 0.90050 0.03693 0.06509 0.11496 1.17439 0.81396 0.72522 0.52271 0.85497 0.85924 0.85372 0.03528 -0.02232 0.02998 1.17440 0.81389 0.73351 0.65492 0.87289 0.93824 0.75193 0.09055 0.19460 0.02065 1.17471 0.81361 0.79222 0.42153 0.85764 0.80712 0.75630 0.05179 0.05550 0.13498 1.17439 0.81387 0.75259 0.41120 0.81911 0.88459 0.88403 0.10867 -0.15341 -0.12749 1.17425 0.81425 0.72280 0.71483 0.92035 0.86926 0.91786 0.21710 0.14894 0.22910 1.17427 0.81424 0.72549 0.70831 0.84710 0.93981 0.91158 0.14415 0.23899 0.19927 1.17427 0.81425 0.72519 0.71052 0.92003 0.91254 0.86689 0.22389 0.19961 0.15692 1.17427 0.81419 0.73274 0.66340 0.83370 0.96667 0.86352 0.07289 0.18579 0.11574 1.17425 0.81430 0.73080 0.72391 0.95671 0.80962 0.92251 0.24307 0.11283 0.20288 1.17438 0.81400 0.75136 0.55743 0.81146 0.91655 0.88753 0.21581 0.10115 0.19646 1.17439 0.81398 0.75370 0.55471 0.79921 0.92404 0.88733 0.19282 0.03130 0.23183 1.17441 0.81415 0.75494 0.52174 0.80437 0.91245 0.88926 0.18147 0.04856 0.12678 1.17441 0.81413 0.75458 0.53250 0.80725 0.91456 0.88301 0.21877 0.01562 0.11793 1.17443 0.81416 0.75550 0.54109 0.80016 0.93003 0.87053 0.17308 0.14220 0.03824 1.17458 0.81389 0.76293 0.27248 0.92275 0.80157 0.80150 -0.05595 0.14932 0.15699 1.17452 0.81409 0.73946 0.56311 0.94312 0.82496 0.78724 0.16613 0.24201 0.24558 0.51315 0.29493 0.51708 0.22739 0.50963 0.26748 0.51105 0.27042 0.51293 0.27159 0.50806 0.23959 0.51040 0.27135 0.51021 0.27622 0.50988 0.26984 0.51281 0.28471 0.50833 0.23980 0.50552 0.28935 0.50703 0.22749 0.51333 0.20692 0.51068 0.23554 0.50975 0.30680 0.47114 0.15462 0.51761 0.27038 0.50970 0.19482 0.51636 0.25899 0.51597 0.25808 0.51595 0.25695 0.49915 0.22492 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 H H H H H H H H H H H H H H H H H H H H H H H -0.433915 -0.201566 -0.122688 -0.162353 0.152837 -0.245574 0.134587 0.432474 -0.728732 -0.703221 -0.704103 -0.422928 -0.690868 -0.426146 -0.363294 -0.228111 -0.232763 -0.239429 0.199918 -0.500216 0.191918 0.255529 0.222882 0.218532 0.215477 0.252356 0.218244 0.213571 0.220277 0.202476 0.251872 0.205130 0.265482 0.279745 0.253781 0.183450 0.374245 0.212007 0.295474 0.224651 0.225953 0.227107 0.275933 0.00000 -5.15549965e-01 6.31595043e-01 1.16208315e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3104 1.6054 2.9537 3.6082 -116.4255 -113.5211 -122.7668 -6.2681 -6.9930 -0.1626 1.1457 4.0500 -5.1957 -6.2681 -6.9930 -0.1626 44.0923 -61.1613 -3.3579 28.7125 25.5798 -7.0837 5.6926 -25.1406 -7.0337 3.9258 -4163.4815 -2531.3194 -941.2989 135.9074 -51.3350 -61.1944 -0.2239 55.3250 73.6128 -1137.5439 -933.5396 -575.2252 5.1415 -19.7922 -16.7811 0 -865.5425855 7.735E-9 2.548E-5 0.8517678,3.0110859,-3.8628537,-4.6601775,-5.1991226,-0.1208664 C01 [X(C17H23N1O2)] -0.51555 0.631595 1.1620832 @ -0.000043048 -0.000045017 0.000058961 -0.000003970 0.000019468 -0.000015886 0.000038867 0.000021344 -0.000073222 -0.000046420 -0.000065642 0.000036119 0.000018958 -0.000021088 0.000065666 -0.000084402 0.000024989 -0.000049933 0.000042072 -0.000020306 -0.000031677 -0.000004314 0.000038253 0.000049741 0.000006392 -0.000017733 -0.000013282 -0.000022270 -0.000017187 -0.000047377 -0.000014942 -0.000004897 0.000004692 0.000087511 0.000000177 0.000076702 -0.000026474 0.000105074 -0.000025108 0.000007107 -0.000007351 -0.000005194 0.000003605 -0.000016942 -0.000015926 -0.000007309 0.000008058 -0.000000527 -0.000002567 -0.000003487 0.000014798 0.000003011 -0.000003371 -0.000008707 -0.000015654 -0.000004442 0.000008912 -0.000019430 0.000006938 0.000005382 0.000008132 0.000002180 -0.000026577 0.000014648 -0.000025564 0.000011197 0.000005706 0.000006929 0.000009896 0.000001121 0.000007327 -0.000007412 -0.000004024 0.000002119 0.000002851 0.000003362 0.000008690 0.000003799 -0.000000214 -0.000006682 -0.000007442 0.000001874 0.000006307 0.000008564 -0.000001321 0.000006477 -0.000008975 0.000003389 0.000016974 0.000006478 -0.000002676 0.000003749 -0.000008990 0.000003997 -0.000008741 -0.000015961 -0.000007232 -0.000005908 -0.000003705 0.000013219 -0.000008066 0.000009889 -0.000000803 -0.000006626 0.000002717 0.000019218 -0.000018774 -0.000012332 0.000025481 0.000027516 -0.000000849 -0.000009504 -0.000002565 -0.000003604 0.000000185 0.000005383 -0.000000672 0.000003585 0.000001306 0.000005153 -0.000002119 -0.000001838 -0.000001445 0.000002440 0.000000756 0.000007174 0.000004811 -0.000007792 -0.000003889 250.18739999999985 AuxInfo=1/0/N:20,9,10,11,13,19,18,16,17,14,15,12,8,4,6,7,5,3,1,2/E:(2,3,4)(8,9)(10,11)/CRV:1.2,6.2,7.3,8.3,9.3,10.3,11.3,13.3,16.3,20.1/rA:43OO1NCCCC3C3CCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5s6;s4;s5;s5;s5;s3;s3;s8;s8;s14;s15;s16s17;s12;s19;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000186001 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,9,10,11,13,19,18,16,17,14,15,12,8,4,6,7,5,3,1,2/E:(2,3,4)(8,9)(10,11)/CRV:1.2,6.2,7.3,8.3,9.3,10.3,11.3,13.3,16.3,20.1/rA:43OO1NCCCC3C3CCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5s6;s4;s5;s5;s5;s3;s3;s8;s8;s14;s15;s16s17;s12;s19;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16729.inp" -scrdir="/scratch/" chk=000186001-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 000186001 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 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000223 0.000061 0.088200 0.026343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.818913e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1599.1453702729 246 572 246 74 74 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 0 250.18739999999985 AuxInfo=1/0/N:20,9,10,11,13,19,18,16,17,14,15,12,8,4,6,7,5,3,1,2/E:(2,3,4)(8,9)(10,11)/CRV:1.2,6.2,7.3,8.3,9.3,10.3,11.3,13.3,16.3,20.1/rA:43OO1NCCCC3C3CCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5s6;s4;s5;s5;s5;s3;s3;s8;s8;s14;s15;s16s17;s12;s19;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679953 0.000000 3.025310 4.670906 0.000000 2.519035 3.355813 1.490839 0.000000 3.862193 2.442430 4.763044 3.490266 0.000000 1.451453 2.403994 2.527184 1.579465 2.713430 0.000000 2.448666 1.263266 3.891858 2.583458 1.549767 1.546031 0.000000 3.014886 3.344235 2.476209 1.531635 4.198151 2.567490 3.100536 0.000000 4.334640 3.767468 4.519105 3.586239 1.548332 3.017809 2.601227 4.714557 0.000000 4.563257 2.881523 6.083457 4.867353 1.560706 3.762216 2.490647 5.508325 2.535593 0.000000 4.909320 3.023866 5.384609 3.987177 1.558861 3.731630 2.517722 4.299654 2.544312 2.534435 0.000000 4.452765 5.778700 1.487848 2.439623 5.673244 3.836482 5.000006 2.992475 5.313857 7.126926 5.984824 0.000000 3.289943 5.262923 1.475103 2.534625 5.023734 2.868825 4.331332 3.818164 4.444860 6.170319 5.948900 2.473232 0.000000 4.167471 3.581080 3.679884 2.569574 4.269376 3.523440 3.490438 1.415581 4.961442 5.588451 3.851177 3.848970 5.017856 0.000000 3.075371 3.950420 2.931043 2.550696 5.324950 3.280932 3.996405 1.418846 5.906207 6.470922 5.556140 3.490710 4.218944 2.443356 0.000000 5.093159 4.334062 4.835371 3.869209 5.418679 4.722702 4.580117 2.458417 6.278734 6.587406 4.836467 4.890187 6.237788 1.413300 2.826982 0.000000 4.240813 4.639237 4.289520 3.852681 6.280829 4.540154 4.972322 2.454887 7.046272 7.347567 6.276761 4.611218 5.611962 2.818938 1.411943 2.444844 0.000000 5.124430 4.809554 5.085050 4.373527 6.324560 5.140887 5.221501 2.842195 7.210245 7.401862 5.975123 5.215327 6.490310 2.447811 2.452588 1.413507 1.415105 0.000000 5.361257 7.056556 2.479946 3.767169 7.050313 5.005883 6.314297 4.223190 6.597088 8.455384 7.446259 1.474771 2.972092 5.148998 4.339912 6.019368 5.341908 6.108560 0.000000 6.315838 8.193238 3.591758 4.953279 8.236727 6.105579 7.474319 5.357657 7.728911 9.611582 8.673750 2.706995 3.823140 6.296817 5.283875 7.062846 6.175385 7.014549 1.232724 0.000000 3.438004 3.677604 2.159114 1.124101 3.112756 2.175232 2.719999 2.165869 2.987242 4.632394 3.376088 2.630466 2.993204 2.639093 3.450658 4.046815 4.614248 4.856616 4.076547 5.300585 0.000000 2.053979 3.213862 2.706090 2.190445 2.835056 1.101585 2.167026 3.501268 2.617994 3.766206 4.089825 4.020508 2.468544 4.453176 4.223286 5.729339 5.548599 6.191883 5.078255 6.116817 2.517569 0.000000 5.422551 4.597135 5.513947 4.597436 2.176682 4.115909 3.538253 5.662445 1.105339 2.770063 2.749935 6.168331 5.403436 5.732167 6.915126 7.008841 8.002858 8.048156 7.446033 8.565640 3.861952 3.700937 0.000000 4.123271 4.062209 4.546592 3.856119 2.214269 3.002765 2.903693 5.140717 1.105730 2.779261 3.523948 5.514967 4.143775 5.638512 6.173610 6.969995 7.406469 7.756339 6.657506 7.711209 3.495655 2.267726 1.781048 0.000000 4.349004 4.125161 3.803576 2.999702 2.220217 2.924224 2.900621 4.206732 1.105129 3.522103 2.831914 4.387553 3.831981 4.470602 5.464334 5.851361 6.639051 6.807412 5.676153 6.813933 2.199297 2.572399 1.780968 1.792331 0.000000 4.722057 2.571980 6.552556 5.242380 2.202723 4.138681 2.695556 5.601376 3.501280 1.102568 2.771441 7.613606 6.801540 5.566747 6.447744 6.369424 7.148731 7.115352 8.961563 10.129628 5.124610 4.384206 3.776905 3.802005 4.383231 0.000000 4.326294 3.202354 6.100178 5.059643 2.217710 3.729595 2.771529 5.854859 2.797245 1.105575 3.514072 7.281178 5.962056 6.176306 6.684640 7.220698 7.656437 7.898777 8.506527 9.601994 4.977751 3.526557 3.147038 2.584507 3.822459 1.788951 0.000000 5.604432 3.912448 6.858062 5.660967 2.192953 4.689451 3.463046 6.351507 2.763430 1.105424 2.764922 7.791884 6.889162 6.302161 7.414083 7.308614 8.283622 8.239477 9.138030 10.299976 5.249024 4.579341 2.537323 3.096221 3.791677 1.797891 1.791020 0.000000 5.892989 3.985678 6.296920 4.966024 2.190573 4.683551 3.476391 5.364898 2.817334 2.716978 1.105364 6.827540 6.743779 4.854064 6.648546 5.791980 7.359040 6.991205 8.279070 9.497807 4.240127 4.876567 2.567975 3.812404 3.230819 3.040697 3.749383 2.483978 0.000000 4.999683 3.499058 4.864967 3.527018 2.217854 3.722373 2.867765 3.786976 2.766831 3.513098 1.105338 5.229404 5.574191 3.210352 5.147557 4.277413 5.870318 5.514559 6.699881 7.928184 2.736541 4.123575 3.043646 3.815412 2.602119 3.817428 4.390154 3.758034 1.787101 0.000000 5.006442 2.691820 5.833374 4.357862 2.203208 4.057652 2.681142 4.320557 3.507870 2.817744 1.103449 6.472044 6.542919 3.710629 5.435033 4.427905 5.945087 5.514251 7.932343 9.160783 3.948181 4.628625 3.783945 4.381527 3.824311 2.602877 3.830293 3.181448 1.795267 1.793826 0.000000 5.048078 6.078404 2.169894 2.799148 5.517488 4.152200 5.151558 3.565804 4.936513 7.013160 5.732769 1.122525 2.804255 4.159536 4.362406 5.308040 5.466746 5.877107 2.114933 3.227715 2.522929 4.171654 5.647939 5.220678 3.900589 7.605957 7.228949 7.538385 6.440897 4.902146 6.365818 0.000000 4.669184 5.666197 2.107323 2.554864 5.806134 4.096729 5.061315 2.506985 5.691933 7.291661 5.881322 1.106385 3.404839 3.133486 2.968787 3.991911 3.861778 4.305349 2.106695 3.229468 2.751498 4.537264 6.533262 6.050909 4.789831 7.647609 7.572240 7.976978 6.771919 5.056092 6.222429 1.787506 0.000000 2.651490 4.923821 2.121033 2.851944 4.939295 2.607264 4.099297 4.069039 4.512449 5.872594 6.064568 3.407327 1.101719 5.355388 4.295145 6.525897 5.684388 6.666979 3.874974 4.634256 3.505574 2.129175 5.526640 4.026443 4.152268 6.451427 5.505127 6.675999 6.883893 5.877724 6.576687 3.847544 4.206477 0.000000 4.161859 6.300634 2.098978 3.449143 6.119265 3.927724 5.415638 4.556423 5.475292 7.264316 7.003527 2.610004 1.102892 5.775813 4.758745 6.911988 6.084924 7.047927 2.509923 3.062017 3.904867 3.548299 6.384715 5.141535 4.804602 7.899874 7.022866 7.967954 7.787397 6.562141 7.599223 3.007333 3.628197 1.776835 0.000000 3.874151 5.454242 2.186112 2.863901 4.693256 3.104228 4.351994 4.325196 3.808233 5.837451 5.626280 2.899160 1.120251 5.335085 5.001755 6.662418 6.395776 7.118703 3.532867 4.398876 2.916120 2.429773 4.645575 3.481410 3.146573 6.609550 5.646940 6.409961 6.279196 5.257006 6.375512 2.782405 3.871641 1.812383 1.795399 0.000000 0.998218 2.147226 3.685638 2.928110 3.936701 1.982875 2.405038 2.956324 4.732538 4.527061 4.804615 5.001208 4.192564 3.920198 2.886408 4.640807 3.801965 4.591247 5.973223 6.950337 3.815388 2.825102 5.777887 4.669093 4.825471 4.451130 4.412178 5.611758 5.827708 4.969551 4.680027 5.628106 5.012553 3.629961 5.054348 4.773140 0.000000 4.640122 3.721702 3.996167 2.780192 3.791374 3.688982 3.421037 2.180144 4.389716 5.179569 3.105811 4.071439 5.202425 1.097463 3.439857 2.174601 3.916316 3.438828 5.475089 6.668855 2.390099 4.468058 5.012024 5.218828 3.869609 5.255535 5.886848 5.738254 4.004720 2.290632 3.122800 4.082837 3.477281 5.625201 6.021708 5.288518 4.486556 0.000000 2.723991 4.334291 2.638920 2.718889 5.675729 3.247976 4.282789 2.163139 6.103928 6.754380 6.163873 3.412100 3.700503 3.425067 1.094078 3.920427 2.191638 3.452445 4.005442 4.828239 3.778583 4.029481 7.169992 6.181090 5.677060 6.810531 6.793719 7.737619 7.247583 5.816355 6.139495 4.406594 3.176062 3.640049 4.114998 4.640121 2.762028 4.330694 0.000000 6.053533 4.934806 5.776443 4.745890 5.835439 5.574250 5.218219 3.448406 6.741939 6.950383 4.978665 5.717328 7.165186 2.177825 3.922782 1.095839 3.439965 2.180128 6.869382 7.911734 4.729386 6.551339 7.341287 7.544081 6.339536 6.672707 7.704324 7.558533 5.805740 4.403809 4.479983 5.994322 4.788592 7.497415 7.858072 7.492112 5.566711 2.500022 5.016076 0.000000 4.745135 5.405788 4.954516 4.724662 7.211521 5.299858 5.822783 3.445838 7.979545 8.194891 7.297937 5.293021 6.180696 3.914969 2.175040 3.438496 1.096045 2.179481 5.792422 6.462361 5.579900 6.271206 8.970160 8.252853 7.597495 7.953565 8.420267 9.174927 8.388353 6.939127 6.932131 6.246581 4.598449 6.163144 6.533787 7.070628 4.289840 5.012327 2.527164 4.346791 0.000000 6.098937 5.662112 6.146353 5.469440 7.276659 6.196378 6.195977 3.938139 8.233104 8.278742 6.831027 6.208641 7.553735 3.441942 3.445702 2.180689 2.182976 1.095944 7.009677 7.836853 5.932101 7.260390 9.039229 8.802761 7.855275 7.897882 8.806442 9.101443 7.807028 6.397503 6.265550 6.875279 5.250982 7.714737 8.070512 8.204705 5.491353 4.344108 4.361706 2.513753 2.513285 0.000000 7.211428 9.200247 4.608991 6.000377 9.280493 7.096958 8.499741 6.372247 8.739554 10.632658 9.745137 3.781555 4.704047 7.316978 6.182973 8.012119 6.990607 7.870389 2.307306 1.074636 6.370553 7.071556 9.567202 8.669710 7.831775 11.157279 10.580365 11.325390 10.564190 9.000867 10.231489 4.255887 4.256814 5.436580 3.811969 5.276085 7.854575 7.718449 5.659684 8.856892 7.159381 8.629989 0.000000 C17H23NO2 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 0 250.18739999999985 AuxInfo=1/0/N:20,9,10,11,13,19,18,16,17,14,15,12,8,4,6,7,5,3,1,2/E:(2,3,4)(8,9)(10,11)/CRV:1.2,6.2,7.3,8.3,9.3,10.3,11.3,13.3,16.3,20.1/rA:43OO1NCCCC3C3CCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s1s4;s2s5s6;s4;s5;s5;s5;s3;s3;s8;s8;s14;s15;s16s17;s12;s19;s4;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s13;s1;s14;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4168187 0.2622175 0.1978093 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= 13861 NPrTT= 69867 LenC2= 12601 LenP2D= 40278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.18D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 240 240 240 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -865.142176044875 -865.281032070908 -0.138856026032 -865.410034530971 -0.129002460064 -864.549672516510 0.860362014461 -865.457860783464 -0.908188266954 -865.540433089254 -0.082572305789 -865.542080820418 -0.001647731164 -865.542503971986 -0.000423151569 -865.542547075325 -0.000043103339 -865.542560658074 -0.000013582749 -865.542607734741 -0.000047076667 -865.542607735378 -0.000000000637 -865.542607867713 -0.000000132335 -865.542608397870 -0.000000530157 -865.542608419919 -0.000000022049 -865.542608420681 -0.000000000762 -865.542608420759 -0.000000000078 -865.542608420782 -0.000000000023 -865.542608421 18 8.610280698922e+02 -5.212811926475e+03 1.887095877889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064811. 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= 30381 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= 1.27D-14 1.00D-09 XBig12= 2.99D+02 7.07D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 9.89D+01 3.23D+00. 129 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 8.28D-01 1.39D-01. 129 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.85D-04 1.65D-03. 70 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.99D-08 1.74D-05. 3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.15D-12 7.96D-08. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 8.77D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.199 -3.831 206.516 18.220 -2.411 154.832 330.997 -14.518 363.089 57.601 -2.596 299.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4519S 2017-10-10T04:20:15.000+02:00 -18.77292 -18.75721 -13.99980 -9.99794 -9.96494 -9.95033 -9.94752 -9.93831 -9.91427 -9.91260 -9.90950 -9.90594 -9.90543 -9.90466 -9.90285 -9.90265 -9.90143 -9.89835 -9.89680 -9.89412 -0.97445 -0.92651 -0.85033 -0.77478 -0.75632 -0.71719 -0.69115 -0.67163 -0.66652 -0.64103 -0.63248 -0.62754 -0.61517 -0.56254 -0.55083 -0.54306 -0.51335 -0.49392 -0.47802 -0.46281 -0.45009 -0.43924 -0.43224 -0.42827 -0.41455 -0.40755 -0.40061 -0.39846 -0.39496 -0.38604 -0.37214 -0.36998 -0.36562 -0.36116 -0.35434 -0.35044 -0.34409 -0.33357 -0.33272 -0.32997 -0.32219 -0.31508 -0.30439 -0.30110 -0.29632 -0.29298 -0.28208 -0.24390 -0.23726 -0.23204 -0.22299 -0.22091 -0.21051 -0.16948 -0.08505 -0.03993 -0.03553 -0.00141 0.01317 0.04875 0.06134 0.07561 0.08508 0.08931 0.09402 0.10055 0.10795 0.10947 0.11135 0.11699 0.12240 0.12429 0.12799 0.13480 0.13737 0.14429 0.14660 0.14696 0.15084 0.15431 0.15924 0.16674 0.17226 0.17945 0.18202 0.18670 0.18931 0.19384 0.19824 0.20908 0.21146 0.21829 0.22135 0.23112 0.23323 0.24946 0.25399 0.25616 0.25894 0.26634 0.26923 0.27651 0.27698 0.28473 0.29626 0.29877 0.30865 0.31281 0.31703 0.32271 0.33797 0.34580 0.34936 0.35573 0.36148 0.36808 0.37210 0.37748 0.37825 0.38426 0.38770 0.39570 0.39810 0.40467 0.40857 0.41260 0.42009 0.42898 0.43859 0.44844 0.45415 0.46293 0.46979 0.48807 0.49232 0.49990 0.51397 0.52573 0.52953 0.53641 0.55196 0.56599 0.57564 0.58606 0.59293 0.61167 0.62099 0.63168 0.63403 0.67276 0.68022 0.69809 0.71640 0.72600 0.75055 0.76144 0.78167 0.80694 0.81749 0.84260 0.84729 0.86566 0.88683 0.89647 0.90958 0.92060 0.93568 0.94657 0.95090 0.95627 0.96746 0.97741 0.98902 0.99726 1.02140 1.03417 1.04341 1.05547 1.06788 1.08760 1.09860 1.10045 1.11020 1.13300 1.14384 1.15297 1.15321 1.16847 1.18703 1.19205 1.20325 1.21526 1.23596 1.25779 1.27110 1.28699 1.30563 1.31538 1.35142 1.40091 1.41634 1.44147 1.52477 1.61346 1.73603 1.77720 22.32627 22.39337 22.45217 22.55076 22.56121 22.57806 22.58629 22.59714 22.62483 22.63283 22.64939 22.66657 22.67591 22.69701 22.70909 22.76101 22.79118 31.55858 41.54539 41.55765 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 H H H H H H H H H H H H H H H H H H H H H H H -0.433889 -0.201569 -0.122768 -0.161849 0.153135 -0.245890 0.134549 0.432226 -0.728739 -0.703219 -0.704380 -0.422935 -0.690904 -0.426169 -0.363130 -0.228090 -0.232796 -0.239431 0.199898 -0.500180 0.191842 0.255590 0.222889 0.218532 0.215477 0.252330 0.218216 0.213545 0.220323 0.202524 0.251896 0.205117 0.265481 0.279778 0.253783 0.183433 0.374255 0.212014 0.295449 0.224640 0.225978 0.227110 0.275928 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 O O N C C C C C C C C C C C C C C C C C -0.059634 -0.201569 -0.122768 0.029993 0.153135 0.009699 0.134549 0.432226 -0.071841 -0.019129 -0.029637 0.047663 0.026090 -0.214155 -0.067680 -0.003450 -0.006818 -0.012321 0.199898 -0.224251 0.00000 -5.57494736e-01 -5.61665031e-01 -1.17862847e+00 2.13198740e+02 -3.83074126e+00 2.06515725e+02 1.82200615e+01 -2.41081562e+00 1.54832170e+02 -8.7901 -0.0007 -0.0004 0.0006 4.3254 8.1731 20.8163 32.6880 41.0207 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 20.2346 32.5668 41.0088 53.0574 53.8166 72.7517 91.1947 97.1516 139.1338 161.4143 191.8576 197.3449 220.3986 231.9385 247.9031 265.3184 269.6519 273.4616 279.4876 292.9703 314.8083 321.1507 325.0029 354.2915 363.9322 366.1157 400.1199 407.5671 435.9530 447.6882 484.2427 559.9906 563.9918 586.9440 616.5546 628.4265 659.7564 666.4423 705.5891 727.7765 774.5629 780.1777 810.4126 822.2808 856.5214 876.0300 912.0306 925.2934 927.0439 936.4991 948.4675 952.5173 967.7960 979.2345 990.5342 995.6533 1001.9738 1016.6450 1021.7472 1027.4427 1032.1532 1076.1489 1082.4877 1110.5758 1151.8465 1170.8629 1177.4891 1184.9931 1193.8295 1204.1266 1220.2091 1224.1399 1237.3081 1261.0957 1267.4133 1300.6354 1309.7980 1337.7807 1360.6311 1367.7702 1377.2979 1386.6496 1388.5396 1403.2205 1434.7677 1440.5684 1454.6457 1458.6822 1466.3000 1468.2647 1476.4996 1477.9739 1480.2670 1484.0493 1496.9407 1498.9661 1593.4321 1593.9720 1611.1991 2144.0945 2804.5629 2819.8922 2852.5069 2975.1772 2980.6585 2983.4408 3013.8811 3044.9601 3062.8169 3070.5113 3071.9120 3075.0682 3079.4068 3095.7425 3098.5700 3104.2462 3114.6175 3126.2243 3139.5435 3157.1712 3170.0854 3427.1143 3450.8906 3.2944 3.8479 4.2364 4.2263 3.1573 4.8316 4.5542 4.2737 5.3494 3.9742 2.9750 1.2403 2.5964 1.8972 3.4769 1.8938 1.2760 1.6359 1.6340 2.5118 3.2171 3.3023 3.0335 2.9283 2.3978 2.6526 2.9053 2.6608 1.5385 2.4265 3.7033 4.2256 3.8185 3.9662 6.3627 1.2288 1.5961 2.8335 2.0005 2.4585 3.0496 3.8715 4.0375 3.8268 1.2520 3.5179 3.8674 1.7816 1.4981 1.5699 1.2078 2.6238 2.2494 1.3885 6.1198 1.6191 1.8320 1.5162 2.1291 2.0564 1.9457 2.3596 1.8164 1.3050 2.3345 1.0882 1.6144 1.4689 2.5001 1.6545 1.5172 2.6104 1.7745 2.1274 1.3624 1.3170 1.4463 1.4973 1.4373 1.1798 1.1969 4.8103 1.2790 1.2102 1.1728 2.0835 1.0516 1.0929 1.0508 1.0493 1.1078 1.1799 1.7052 1.0491 1.0658 1.0489 6.2760 8.5612 6.1334 6.0280 1.0785 1.0703 1.0581 1.0358 1.0345 1.0355 1.0840 1.0717 1.0866 1.0997 1.0970 1.0997 1.0988 1.1008 1.1009 1.0997 1.0860 1.0870 1.0929 1.0974 1.0973 1.1593 1.0643 0.0008 0.0024 0.0042 0.0070 0.0054 0.0151 0.0223 0.0238 0.0610 0.0610 0.0645 0.0285 0.0743 0.0601 0.1259 0.0785 0.0547 0.0721 0.0752 0.1270 0.1878 0.2007 0.1888 0.2166 0.1871 0.2095 0.2740 0.2604 0.1723 0.2865 0.5116 0.7807 0.7156 0.8050 1.4251 0.2859 0.4093 0.7415 0.5868 0.7672 1.0780 1.3884 1.5623 1.5245 0.5412 1.5906 1.8953 0.8987 0.7585 0.8112 0.6401 1.4026 1.2413 0.7844 3.5378 0.9457 1.0837 0.9233 1.3096 1.2790 1.2213 1.6100 1.2540 0.9483 1.8249 0.8789 1.3188 1.2153 2.0994 1.4134 1.3309 2.3047 1.6006 1.9934 1.2894 1.3126 1.4619 1.5788 1.5678 1.3004 1.3377 5.4495 1.4529 1.4040 1.4225 2.5475 1.3110 1.3701 1.3312 1.3327 1.4229 1.5185 2.2015 1.3613 1.4072 1.3886 9.3886 12.8158 9.3810 16.3271 4.9982 5.0145 5.0727 5.4019 5.4150 5.4306 5.8014 5.8543 6.0058 6.1085 6.0993 6.1269 6.1389 6.2156 6.2274 6.2438 6.2071 6.2593 6.3468 6.4450 6.4972 8.0226 7.4673 0.2924 0.5867 0.1857 0.0547 0.4666 0.5419 0.3866 1.2527 1.5334 1.8387 0.3310 0.7014 0.5367 1.7931 1.2415 0.9092 0.3124 1.5096 1.5314 3.6717 2.9287 8.2306 17.6878 18.4983 0.6480 1.3987 5.6771 8.6442 95.3818 70.9535 4.5033 24.5439 1.2940 1.9811 0.4892 73.7507 49.0452 18.6557 34.2373 53.2396 10.2160 0.2959 4.7743 14.6355 0.4510 24.9885 8.4794 4.5454 4.7199 2.7901 0.1829 17.2253 10.1298 0.7003 1.1369 25.7595 39.2363 22.7074 42.1939 32.9282 35.4764 37.5582 23.5817 4.2606 21.3302 0.4360 2.1017 4.5419 8.2496 11.7205 12.1064 4.0808 49.0112 24.0678 11.7731 42.6316 18.3871 16.7573 7.4582 14.3800 23.7417 9.9742 27.3201 21.4806 2.7927 14.7873 1.6943 0.8036 2.7005 4.4482 17.6243 5.6261 7.0234 11.6667 27.7094 46.4817 8.5697 52.4740 2.2644 2.1843 71.1693 79.6587 168.9274 21.1419 34.2450 20.2170 6.6845 20.7213 26.8298 3.5853 1.6999 58.1623 75.8299 10.8051 12.8011 20.2524 9.2624 1.9718 33.1628 27.4229 9.4627 68.7849 25.0209 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 1 1 1 1 0.01 -0.08 -0.01 0.03 -0.01 0.05 0.01 -0.01 0.01 0.01 -0.03 -0.01 -0.02 0.06 0.00 0.00 -0.03 -0.02 0.01 0.01 0.00 0.00 -0.03 -0.03 0.01 0.13 -0.18 0.04 -0.09 0.09 -0.15 0.18 0.11 0.04 -0.01 0.04 0.01 -0.01 0.02 0.02 -0.05 -0.06 -0.04 0.00 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