Gaussian 09 GINC-KIMIK2072 CBGUSER 000279621 EM64L-G09RevD.01 22-Mar-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,12,10,8,11,14,6,4,5,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2/rA:28OON2C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s4;s2s7;s5;s8s9;s10;s1;s3s12;s13;s6;s6;s8;s10;s11;s13;s13;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21161.inp" -scrdir="/scratch/" chk=000279621.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279621 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 16 16 14 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 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 13 14 15 15 15 6 13 9 28 7 14 5 6 8 7 10 16 17 9 11 18 11 12 19 20 14 23 15 21 22 24 25 26 27 1.4491 1.4521 1.3655 0.9931 1.3872 1.3288 1.436 1.5053 1.3785 1.424 1.4332 1.1074 1.1054 1.447 1.4183 1.0909 1.3804 1.3707 1.0961 1.0853 1.4335 1.0872 1.5185 1.1034 1.1041 1.097 1.0946 1.1 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 7 5 5 6 4 4 7 1 1 1 4 4 16 3 3 5 4 4 11 2 2 7 5 5 12 8 8 9 10 10 14 1 1 1 15 15 21 3 3 12 13 13 13 25 25 26 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 13 28 14 6 8 8 7 10 10 4 16 17 16 17 17 5 9 9 11 18 18 7 11 11 12 19 19 9 20 20 14 23 23 15 21 22 21 22 22 12 24 24 25 26 27 26 27 27 113.5057 111.611 118.1901 120.8062 119.8261 119.3474 119.7774 123.2461 116.9749 106.3636 108.2663 109.3546 111.225 112.213 109.2955 122.6529 119.244 118.1025 121.5116 120.7737 117.714 115.9062 122.8622 121.2316 120.0726 118.4036 121.5008 119.5174 119.0983 121.3842 118.9767 121.733 119.2887 103.6753 109.1422 108.8354 112.5862 112.3784 109.9563 123.1141 116.9022 119.9829 111.622 110.6873 111.3729 108.2077 108.3639 106.3854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 6 6 6 28 28 14 14 7 7 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 3 3 5 5 4 4 18 18 2 2 7 7 5 5 19 19 10 10 23 23 1 1 1 21 21 21 22 22 22 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 6 6 6 13 13 13 9 9 7 7 14 14 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 15 4 16 17 15 21 22 7 11 5 9 12 24 7 10 7 10 1 16 17 1 16 17 11 18 11 18 3 9 3 9 12 19 12 19 2 11 2 11 9 20 9 20 8 20 8 20 14 23 14 23 3 24 3 24 25 26 27 25 26 27 25 26 27 -169.4507 70.9288 -48.0679 -178.815 -58.6248 61.3834 179.4354 -0.5657 0.648 -179.0638 0.5056 -179.8261 -176.1023 4.3697 2.2452 -177.2828 -53.4187 64.2576 -172.9566 128.2259 -114.0978 8.688 -1.737 178.5756 176.6347 -3.0527 178.9083 -1.3767 -1.5346 178.1803 -179.1577 2.5614 1.302 -176.9789 -0.2653 179.7358 -179.9903 0.0108 0.3569 -179.7411 -179.9465 -0.0445 -179.4785 0.6218 0.5203 -179.3794 -0.2639 -179.788 177.9626 -1.5615 -0.6987 179.6428 178.8373 -0.8212 -174.7225 -54.1282 64.0092 67.4553 -171.9504 -53.813 -57.3669 63.2274 -178.6352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6252 LenP2D= 21141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.19D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00600 0.00871 0.00998 0.01484 0.01638 0.01683 0.01813 0.01824 0.01945 0.01976 0.02017 0.02042 0.02079 0.02135 0.02148 0.02209 0.02265 0.02319 0.05361 0.05626 0.05695 0.05908 0.06680 0.07479 0.11106 0.11472 0.13549 0.14048 0.14756 0.15721 0.15994 0.16000 0.16000 0.16008 0.16043 0.16064 0.16303 0.21643 0.22120 0.22165 0.22612 0.23479 0.24191 0.24527 0.24822 0.25004 0.26517 0.27966 0.30630 0.31735 0.32886 0.33118 0.33248 0.33287 0.33741 0.33975 0.34016 0.34222 0.34390 0.34694 0.35172 0.35331 0.36716 0.37246 0.38178 0.38899 0.39520 0.40460 0.42693 0.44287 0.45953 0.47367 0.48652 0.49355 0.49842 0.51489 0.56770 RFO step: Lambda=-5.02534676D-08. 1 2 0.00065461 0.00000024 0.00000018 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 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 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 2.79386 2.78274 2.63691 1.87258 2.61699 2.54456 2.72476 2.85608 2.64203 2.74288 2.71194 2.10726 2.09986 2.73130 2.69182 2.07156 2.64770 2.63713 2.06636 2.07427 2.70273 2.06869 2.88800 2.10567 2.10384 2.07293 2.08882 2.08516 2.08571 1.95130 1.92283 2.05418 2.11930 2.06778 2.09548 2.10405 2.14251 2.03663 1.91724 1.89691 1.91399 1.93955 1.91609 1.87953 2.14826 2.06639 2.06854 2.12870 2.08383 2.07066 2.04296 2.14524 2.09499 2.09200 2.07626 2.11428 2.10219 2.08565 2.09534 2.07665 2.11667 2.08979 1.87493 1.91744 1.91477 1.93930 1.93730 1.88036 2.15847 2.02474 2.09995 1.92934 1.92642 1.92891 1.89602 1.89481 1.88731 -3.13408 1.02367 -1.02678 -3.12986 -1.01828 1.04573 3.13505 -0.00633 0.00096 -3.13908 0.01020 -3.13922 -3.08543 0.05896 0.01799 -3.12081 -1.12155 0.97823 3.05560 2.05881 -2.12460 -0.04722 -0.00907 3.13300 3.09488 -0.04623 3.12808 -0.01507 -0.01614 3.12389 -3.12362 0.05593 0.02067 -3.08296 0.00178 -3.14001 -3.13833 0.00306 -0.00283 3.14128 3.13828 -0.00079 -3.13598 0.00307 0.00583 -3.13830 -0.01099 -3.13830 3.09180 -0.03552 -0.00527 -3.13872 3.12227 -0.01118 -3.13657 -1.03851 1.04843 1.04885 -3.13626 -1.04933 -1.04325 1.05481 -3.14144 -0.00004 0.00000 -0.00006 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00003 0.00001 0.00002 0.00004 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00006 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00005 0.00000 0.00000 0.00010 0.00001 -0.00011 0.00007 -0.00002 -0.00004 0.00004 0.00002 -0.00007 -0.00003 -0.00005 -0.00014 -0.00009 -0.00011 -0.00008 0.00002 -0.00002 0.00008 -0.00006 0.00003 -0.00004 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00006 -0.00006 0.00005 0.00007 -0.00005 -0.00004 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00006 -0.00012 0.00009 -0.00010 -0.00006 -0.00005 -0.00005 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00008 0.00003 -0.00015 0.00001 0.00002 -0.00008 -0.00008 -0.00003 -0.00003 -0.00010 -0.00005 0.00001 0.00002 0.00005 -0.00004 0.00003 0.00003 -0.00001 0.00002 0.00001 0.00005 -0.00001 0.00005 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00013 0.00005 0.00001 -0.00006 -0.00002 0.00007 -0.00002 -0.00005 0.00006 -0.00013 -0.00003 0.00011 0.00006 -0.00004 0.00004 -0.00004 -0.00006 0.00010 0.00004 0.00005 -0.00009 0.00003 0.00009 -0.00013 0.00000 0.00003 -0.00001 0.00002 -0.00013 0.00011 -0.00006 0.00007 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00005 -0.00004 0.00003 0.00013 -0.00015 0.00002 -0.00006 -0.00010 0.00005 0.00007 0.00002 -0.00092 -0.00089 -0.00098 0.00015 0.00015 0.00011 -0.00009 0.00001 0.00039 0.00015 -0.00070 0.00048 -0.00010 -0.00012 -0.00001 -0.00004 0.00039 0.00030 0.00036 0.00030 0.00021 0.00027 -0.00016 0.00002 -0.00008 0.00010 -0.00013 0.00012 -0.00010 0.00014 0.00012 -0.00021 0.00009 -0.00023 0.00026 0.00017 0.00003 -0.00006 0.00022 0.00013 0.00004 -0.00005 -0.00020 -0.00011 -0.00010 -0.00001 -0.00037 -0.00025 -0.00004 0.00008 0.00070 -0.00052 0.00059 -0.00064 -0.00022 -0.00018 -0.00026 -0.00024 -0.00020 -0.00028 -0.00023 -0.00018 -0.00027 -0.00006 0.00003 -0.00014 0.00000 0.00003 -0.00008 -0.00004 0.00000 -0.00003 -0.00008 -0.00001 0.00001 0.00001 0.00006 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00007 0.00000 0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00007 0.00008 0.00002 -0.00003 -0.00002 0.00006 -0.00002 -0.00002 0.00004 -0.00011 0.00000 0.00009 0.00006 -0.00005 0.00002 -0.00003 -0.00007 0.00011 0.00004 0.00004 -0.00009 0.00002 0.00010 -0.00012 0.00001 0.00004 -0.00003 0.00002 -0.00011 0.00010 -0.00005 0.00008 -0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00002 0.00013 -0.00014 0.00003 -0.00005 -0.00011 0.00005 0.00007 0.00001 -0.00090 -0.00091 -0.00098 0.00019 0.00016 0.00016 -0.00009 0.00001 0.00049 0.00016 -0.00081 0.00054 -0.00012 -0.00016 0.00003 -0.00001 0.00031 0.00027 0.00031 0.00016 0.00013 0.00016 -0.00024 0.00005 -0.00010 0.00019 -0.00019 0.00014 -0.00014 0.00019 0.00013 -0.00019 0.00008 -0.00023 0.00029 0.00019 -0.00002 -0.00012 0.00027 0.00019 -0.00001 -0.00009 -0.00018 -0.00011 -0.00008 -0.00001 -0.00037 -0.00028 -0.00004 0.00005 0.00076 -0.00064 0.00068 -0.00073 -0.00028 -0.00023 -0.00032 -0.00027 -0.00021 -0.00030 -0.00027 -0.00022 -0.00031 2.79380 2.78277 2.63678 1.87259 2.61702 2.54448 2.72472 2.85608 2.64200 2.74280 2.71192 2.10728 2.09988 2.73136 2.69182 2.07158 2.64773 2.63713 2.06636 2.07428 2.70280 2.06868 2.88803 2.10568 2.10384 2.07294 2.08880 2.08516 2.08574 1.95122 1.92291 2.05420 2.11927 2.06775 2.09553 2.10402 2.14249 2.03667 1.91713 1.89691 1.91408 1.93961 1.91604 1.87955 2.14822 2.06632 2.06864 2.12874 2.08387 2.07057 2.04298 2.14534 2.09487 2.09201 2.07630 2.11425 2.10221 2.08554 2.09543 2.07659 2.11674 2.08976 1.87488 1.91746 1.91478 1.93929 1.93734 1.88035 2.15849 2.02487 2.09982 1.92937 1.92637 1.92881 1.89607 1.89488 1.88732 -3.13499 1.02277 -1.02776 -3.12967 -1.01813 1.04589 3.13496 -0.00632 0.00146 -3.13891 0.00939 -3.13868 -3.08555 0.05880 0.01802 -3.12082 -1.12124 0.97850 3.05590 2.05898 -2.12447 -0.04707 -0.00931 3.13305 3.09479 -0.04604 3.12789 -0.01492 -0.01629 3.12408 -3.12349 0.05575 0.02075 -3.08320 0.00208 -3.13982 -3.13835 0.00294 -0.00256 3.14148 3.13827 -0.00088 -3.13617 0.00297 0.00575 -3.13831 -0.01136 -3.13858 3.09175 -0.03547 -0.00451 -3.13936 3.12294 -0.01191 -3.13685 -1.03873 1.04811 1.04859 -3.13648 -1.04963 -1.04352 1.05460 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.003099 0.000655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.256094e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 13 14 15 15 15 6 13 9 28 7 14 5 6 8 7 10 16 17 9 11 18 11 12 19 20 14 23 15 21 22 24 25 26 27 1.4784 1.4726 1.3954 0.9909 1.3849 1.3465 1.4419 1.5114 1.3981 1.4515 1.4351 1.1151 1.1112 1.4453 1.4245 1.0962 1.4011 1.3955 1.0935 1.0977 1.4302 1.0947 1.5283 1.1143 1.1133 1.0969 1.1054 1.1034 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 9 7 5 5 6 4 4 7 1 1 1 4 4 16 3 3 5 4 4 11 2 2 7 5 5 12 8 8 9 10 10 14 1 1 1 15 15 21 3 3 12 13 13 13 25 25 26 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 13 28 14 6 8 8 7 10 10 4 16 17 16 17 17 5 9 9 11 18 18 7 11 11 12 19 19 9 20 20 14 23 23 15 21 22 21 22 22 12 24 24 25 26 27 26 27 27 111.8011 110.1698 117.6957 121.4271 118.4748 120.0619 120.5529 122.7566 116.6903 109.8495 108.6852 109.6637 111.1282 109.7839 107.6892 123.0859 118.3956 118.5184 121.9653 119.3947 118.64 117.0528 122.913 120.0342 119.8628 118.9612 121.1394 120.4468 119.4991 120.0539 118.9831 121.276 119.7359 107.4253 109.8613 109.7082 111.1139 110.9989 107.7367 123.671 116.009 120.3185 110.543 110.3756 110.5186 108.634 108.5648 108.135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 6 6 6 28 28 14 14 7 7 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 3 3 5 5 4 4 18 18 2 2 7 7 5 5 19 19 10 10 23 23 1 1 1 21 21 21 22 22 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 13 13 13 9 9 7 7 14 14 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 4 16 17 15 21 22 7 11 5 9 12 24 7 10 7 10 1 16 17 1 16 17 11 18 11 18 3 9 3 9 12 19 12 19 2 11 2 11 9 20 9 20 8 20 8 20 14 23 14 23 3 24 3 24 25 26 27 25 26 27 25 26 -179.5697 58.652 -58.8302 -179.3279 -58.3434 59.9159 179.6254 -0.3625 0.055 -179.8559 0.5842 -179.8642 -176.7821 3.3781 1.0307 -178.8091 -64.2601 56.0482 175.0729 117.9613 -121.7304 -2.7057 -0.5199 179.5078 177.3238 -2.6485 179.2258 -0.8633 -0.925 178.9859 -178.9702 3.2048 1.1842 -176.6408 0.1022 -179.9095 -179.8129 0.1754 -0.1623 179.9822 179.8102 -0.0453 -179.6785 0.1762 0.3339 -179.8114 -0.6298 -179.8116 177.1468 -2.0349 -0.3019 -179.8352 178.8927 -0.6406 -179.7125 -59.502 60.0706 60.0948 -179.6947 -60.1221 -59.7741 60.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,8,11,14,6,4,5,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2/rA:28OON2C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s4;s2s7;s5;s8s9;s10;s1;s3s12;s13;s6;s6;s8;s10;s11;s13;s13;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.296675 0.000000 5.222258 2.721306 0.000000 2.365328 4.183392 3.762303 0.000000 2.902986 3.679639 2.466482 1.435972 0.000000 1.449067 5.687126 5.022498 1.505294 2.557723 0.000000 4.260632 2.384291 1.387182 2.474011 1.423975 3.857406 0.000000 3.485438 3.690964 4.216067 1.378525 2.435457 2.490031 2.829481 0.000000 4.974817 1.365511 2.445234 2.819041 2.462230 4.322800 1.446971 2.417913 0.000000 2.830690 4.819849 2.824835 2.524416 1.433204 2.995610 2.435823 3.766067 3.756764 0.000000 4.676484 2.411622 3.712634 2.440407 2.834502 3.810094 2.463879 1.418268 1.380440 4.266311 0.000000 4.109004 4.972134 2.429392 3.761727 2.429348 4.365045 2.767358 4.864011 4.214122 1.370709 5.062436 0.000000 1.452120 7.725641 6.640627 3.695229 4.333927 2.426301 5.708633 4.684400 6.392624 4.093916 5.976332 5.292200 0.000000 5.140146 4.049992 1.328815 4.217582 2.783387 5.194033 2.330574 5.006966 3.651156 2.416109 4.793683 1.433499 6.452217 0.000000 2.336029 8.368980 7.008490 4.678402 4.991724 3.683831 6.283544 5.727798 7.112901 4.470472 6.882318 5.420582 1.518476 6.634629 0.000000 2.081382 6.145570 5.260949 2.167793 2.908449 1.107428 4.219211 3.191918 4.815910 3.066950 4.421776 4.363057 2.757940 5.292138 4.055342 0.000000 2.093669 6.186230 5.914404 2.178524 3.484536 1.105409 4.651845 2.610331 4.836753 4.079625 4.028017 5.447801 2.595923 6.210612 3.990873 1.804814 0.000000 3.784071 4.560682 5.306193 2.151577 3.433988 2.701217 3.920014 1.090906 3.389074 4.668906 2.154213 5.852947 4.733078 6.081567 5.901788 3.426473 2.351378 0.000000 2.171459 5.795485 3.920364 2.752470 2.179449 2.626517 3.427302 4.119776 4.635265 1.096091 4.908670 2.156461 3.210945 3.427393 3.575226 2.575790 3.703888 4.846168 0.000000 5.575260 2.695657 4.597897 3.408850 3.919451 4.654146 3.456850 2.164842 2.154998 5.351398 1.085323 6.124669 6.795563 5.763623 7.741635 5.282344 4.671466 2.453467 5.974443 0.000000 2.092121 8.191218 6.985750 4.077598 4.674835 2.670420 6.095546 5.133738 6.846303 4.301221 6.454085 5.467813 1.103405 6.710579 2.193239 2.541507 2.888067 5.177211 3.313848 7.294818 0.000000 2.088785 7.989723 7.252627 3.966397 4.877672 2.687599 6.188107 4.676628 6.651344 4.908412 6.022531 6.172355 1.104130 7.226870 2.191233 3.191278 2.384440 4.480935 4.139464 6.706516 1.807824 0.000000 4.586412 6.018048 3.389861 4.669248 3.430191 5.036477 3.853110 5.856001 5.299811 2.151363 6.134780 1.087173 5.569695 2.182131 5.492822 4.923073 6.132826 6.802820 2.515387 7.202381 5.650610 6.551004 0.000000 6.151432 4.657175 2.070804 5.314031 3.880282 6.270370 3.316127 6.068941 4.514911 3.408728 5.749484 2.197725 7.416062 1.096980 7.479862 6.324113 7.298582 7.150651 4.338384 6.664719 7.650429 8.233542 2.513600 0.000000 3.319086 9.435716 8.100652 5.672732 6.065410 4.559396 7.370386 6.665746 8.169322 5.530910 7.869932 6.452897 2.174583 7.698272 1.094591 4.858184 4.704132 6.728354 4.590746 8.687284 2.603895 2.538337 6.444078 8.517721 0.000000 2.532276 8.020700 6.794205 4.649736 4.923753 3.922098 6.080394 5.574039 6.828088 4.545281 6.615586 5.440658 2.167031 6.510744 1.100034 4.534075 4.196318 5.773876 3.846066 7.431272 3.099375 2.563571 5.601453 7.344397 1.777827 0.000000 2.624308 8.351481 6.668500 4.848439 4.863878 3.983759 6.130364 6.048417 7.143081 4.049972 7.111156 4.805350 2.173701 6.105087 1.097504 4.177650 4.537343 6.389044 3.109390 8.055677 2.517736 3.105369 4.698749 6.858961 1.777526 1.759471 0.000000 6.854928 0.993052 3.711895 4.669186 4.419503 6.148343 3.245843 3.899200 1.962047 5.662449 2.491562 5.920048 8.244926 5.040044 8.960140 6.656745 6.495885 4.589833 6.583647 2.347037 8.737386 8.391953 6.978430 5.643714 10.001201 8.580831 9.038503 0.000000 0.9994229 0.4061357 0.3044023 -9.94357 -9.93638 -9.92809 -9.91734 -9.90899 -9.90855 -9.90696 -9.90553 -9.90481 -9.88415 -0.98371 -0.94364 -0.86252 -0.78079 -0.72984 -0.70676 -0.68734 -0.67174 -0.61213 -0.58198 -0.57740 -0.54975 -0.54180 -0.49575 -0.47217 -0.46695 -0.44312 -0.43479 -0.42511 -0.41053 -0.39710 -0.38468 -0.37724 -0.36766 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22.29012 22.47877 22.50060 22.55159 22.58820 22.59422 22.61907 22.64272 22.69991 22.70815 22.75273 22.80928 31.55626 41.52473 41.53963 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 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 -18.79162 -18.75892 -13.98739 -9.96811 -9.94610 -9.94357 -9.93638 -9.92809 -9.91734 -9.90899 -9.90855 -9.90696 -9.90553 -9.90481 -9.88415 -0.98371 -0.94364 -0.86252 -0.78079 -0.72984 -0.70676 -0.68734 -0.67174 -0.61213 -0.58198 -0.57740 -0.54975 -0.54180 -0.49575 -0.47217 -0.46695 -0.44312 -0.43479 -0.42511 -0.41053 -0.39710 -0.38468 -0.37724 -0.36766 -0.36288 -0.34618 -0.33989 -0.33157 -0.32665 -0.31695 -0.30946 -0.29519 -0.28825 -0.26895 -0.25091 -0.23008 -0.20666 -0.18830 -0.18641 -0.07214 -0.04537 -0.00744 0.03312 0.04674 0.06500 0.08868 0.09651 0.10099 0.11368 0.12329 0.13846 0.14052 0.14642 0.15647 0.15730 0.16359 0.17219 0.17732 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13238 0.85936 0.94296 0.91694 0.99497 1.26574 1.16311 0.21131 0.41924 0.36915 1.13228 0.85942 0.95183 0.88640 1.07220 1.10215 1.29161 0.29778 0.28174 0.49959 1.15974 0.83030 0.88967 0.73945 1.14832 0.94065 0.84022 0.26449 -0.11031 0.26070 1.17429 0.81388 0.75276 0.37413 0.88905 0.92209 0.81108 -0.14776 -0.20379 0.15892 1.17431 0.81376 0.75368 0.45579 0.90915 0.92430 0.79202 -0.16861 -0.09465 0.18047 1.17435 0.81406 0.74091 0.67609 0.87880 0.90344 0.83389 0.08966 0.23515 0.12244 1.17429 0.81381 0.75699 0.41288 0.90208 0.88663 0.81787 0.19164 0.01921 0.22979 1.17436 0.81400 0.75145 0.55528 0.91071 0.94076 0.77577 0.19347 0.13510 0.24957 1.17441 0.81385 0.77857 0.29433 0.77984 0.96508 0.80520 0.00370 -0.01782 0.16834 1.17438 0.81392 0.76000 0.53627 0.96111 0.91468 0.74334 0.15338 -0.00614 0.20986 1.17426 0.81412 0.74184 0.53426 0.91154 0.92214 0.83017 0.11909 0.12520 0.26370 1.17436 0.81406 0.75376 0.52111 0.90979 0.94756 0.77323 -0.04142 0.13712 0.22489 1.17441 0.81424 0.75017 0.57992 0.70946 0.94624 0.93656 0.02876 0.15825 0.11268 1.17441 0.81415 0.76962 0.50324 0.92245 0.90159 0.76463 0.18012 0.13935 0.21671 1.17421 0.81433 0.72820 0.67349 0.92535 0.91251 0.89012 0.20729 0.19610 0.16304 0.51656 0.27562 0.51863 0.27137 0.51930 0.24639 0.50911 0.21071 0.51802 0.25380 0.51915 0.29189 0.51864 0.28828 0.51776 0.25335 0.51714 0.24359 0.51285 0.28219 0.50900 0.25319 0.51176 0.26485 0.48365 0.16184 3.5235 -1.8628 1.6830 4.3264 -84.2987 -69.6004 -90.5477 7.6275 1.7320 -1.6915 -2.8164 11.8819 -9.0655 7.6275 1.7320 -1.6915 22.1028 -13.4361 -1.1884 -50.3691 -30.8376 10.6391 -7.1272 2.1386 -3.9507 -2.4635 -3030.7315 -1128.5857 -281.0949 -14.1994 -53.8588 -69.9135 87.2851 -37.7155 123.7953 -600.3921 -578.7149 -284.6056 37.5470 14.7745 -49.2774 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,8,11,14,6,4,5,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2/rA:28OON2C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s4;s2s7;s5;s8s9;s10;s1;s3s12;s13;s6;s6;s8;s10;s11;s13;s13;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474362 0.000000 5.454756 2.738667 0.000000 2.446934 4.269489 3.796750 0.000000 3.099645 3.745673 2.493824 1.441879 0.000000 1.478445 5.779736 5.068511 1.511372 2.576006 0.000000 4.458793 2.422949 1.384852 2.512668 1.451469 3.905397 0.000000 3.512872 3.749435 4.230664 1.398100 2.440479 2.521097 2.846449 0.000000 5.118667 1.395395 2.431163 2.874691 2.489777 4.384892 1.445340 2.452520 0.000000 3.108039 4.879881 2.854726 2.525414 1.435095 3.008456 2.457131 3.775660 3.778293 0.000000 4.733637 2.456600 3.712124 2.468278 2.840295 3.846241 2.465617 1.424451 1.401104 4.273910 0.000000 4.410803 5.019098 2.448288 3.786588 2.449761 4.402904 2.783377 4.888990 4.228697 1.395510 5.077477 0.000000 1.472563 7.919905 6.833170 3.771141 4.474799 2.443630 5.879718 4.761371 6.549788 4.266414 6.077138 5.503006 0.000000 5.405488 4.085182 1.346524 4.243635 2.803138 5.230023 2.337587 5.025435 3.653645 2.434586 4.802808 1.430223 6.651566 0.000000 2.419069 8.728252 7.462073 4.862437 5.333403 3.763011 6.662410 5.862874 7.421212 4.922888 7.071651 5.959199 1.528266 7.143242 0.000000 2.117929 6.248198 5.257877 2.177779 2.875618 1.115116 4.237252 3.271284 4.885458 2.967534 4.498350 4.288122 2.675664 5.244665 4.066208 0.000000 2.127485 6.231970 5.932634 2.157753 3.483740 1.111199 4.667611 2.593604 4.856977 4.096922 4.016055 5.487110 2.690675 6.233473 4.089625 1.797573 0.000000 3.732136 4.626837 5.326337 2.158907 3.438440 2.716774 3.942453 1.096220 3.432744 4.676193 2.174313 5.879298 4.758682 6.103533 5.925625 3.519881 2.316590 0.000000 2.482805 5.861060 3.947401 2.757287 2.185147 2.644227 3.452590 4.141629 4.666228 1.093469 4.926730 2.172860 3.390691 3.438572 4.034421 2.448774 3.748278 4.864560 0.000000 5.615022 2.718065 4.598349 3.450143 3.937746 4.705507 3.463742 2.184887 2.169879 5.371521 1.097655 6.148912 6.897636 5.778208 7.901689 5.390815 4.672015 2.490380 6.007100 0.000000 2.127197 8.269817 6.982095 4.086931 4.660464 2.689528 6.110506 5.196472 6.896892 4.249625 6.508621 5.424397 1.114271 6.673371 2.191813 2.436521 3.036545 5.254594 3.256295 7.379471 0.000000 2.124524 8.268559 7.508650 4.087230 5.064917 2.699333 6.424079 4.813559 6.887812 5.103826 6.199088 6.413838 1.113304 7.477445 2.189624 3.043693 2.466046 4.554878 4.317237 6.887474 1.799132 0.000000 4.898535 6.071714 3.418535 4.694362 3.453541 5.071668 3.876801 5.886108 5.321947 2.175323 6.156695 1.094702 5.785005 2.190221 6.072366 4.827133 6.179872 6.832979 2.529512 7.234094 5.586980 6.786372 0.000000 6.423948 4.673316 2.076500 5.339911 3.899912 6.307876 3.316615 6.084542 4.506657 3.431507 5.752956 2.198364 7.625610 1.096950 8.020845 6.275902 7.323062 7.170431 4.354258 6.670858 7.610091 8.495216 2.526971 0.000000 3.392613 9.796673 8.512464 5.831499 6.354990 4.603849 7.715878 6.809092 8.472708 5.891386 8.071229 6.902683 2.177837 8.143421 1.105355 4.775810 4.797362 6.777692 4.932938 8.874738 2.539680 2.535383 6.924063 8.998688 0.000000 2.665972 8.602010 7.558177 4.970136 5.502838 4.056920 6.717950 5.793830 7.341994 5.284174 6.934300 6.317114 2.174256 7.365338 1.103419 4.614440 4.278455 5.803581 4.553348 7.684722 3.107188 2.536119 6.532212 8.250775 1.794092 0.000000 2.672921 8.610005 7.045519 4.976053 5.142093 4.055630 6.427492 6.119644 7.357177 4.476702 7.216962 5.322810 2.176289 6.559445 1.103712 4.245992 4.632971 6.369420 3.576532 8.132029 2.538647 3.106853 5.289672 7.348554 1.793551 1.787133 0.000000 6.971342 0.990928 3.723528 4.724078 4.457562 6.209275 3.263423 3.925871 1.970435 5.699601 2.510479 5.953749 8.394419 5.069346 9.246051 6.745823 6.505149 4.626315 6.625722 2.344292 8.798861 8.628348 7.020401 5.661473 10.301367 9.055724 9.224006 0.000000 0.9999234 0.3760454 0.2877577 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= 171 171 171 172 172 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6207 LenP2D= 20899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.40D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.149507035623 -669.216552090460 -0.067045054837 -669.352676837773 -0.136124747313 -669.363755682052 -0.011078844279 -669.373951333007 -0.010195650956 -669.376493893672 -0.002542560665 -669.376557522053 -0.000063628381 -669.376562880357 -0.000005358304 -669.376564560748 -0.000001680391 -669.376607355672 -0.000042794924 -669.376607492985 -0.000000137314 -669.376607490132 0.000000002853 -669.376607555997 -0.000000065865 -669.376607561559 -0.000000005562 -669.376607561907 -0.000000000348 -669.376607561926 -0.000000000019 -669.376607561922 0.000000000003 -669.376607562 17 6.667092656910e+02 -3.462459577148e+03 1.175814111750e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38624292e+00 -7.32862880e-01 6.62158185e-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 8 8 7 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 0.000885412 0.001503913 -0.009177818 -0.024894534 -0.005928211 -0.006185531 -0.009140928 -0.014686788 -0.000545087 0.009555305 0.004350064 0.005828929 0.009235009 0.000108612 0.003014480 -0.004760357 0.002744816 -0.001374225 -0.009032989 -0.001566209 -0.002822810 -0.005494226 -0.011218491 0.000855732 0.000440193 0.014175290 -0.001133051 0.016463475 -0.008228127 0.008570836 0.010637095 -0.003831664 0.002605415 -0.014731754 0.011824474 -0.005170186 -0.004398203 0.004073944 -0.006804106 0.005783599 0.011093502 -0.000344443 0.006214298 0.002037768 -0.004052865 0.000686815 -0.000330340 0.006234709 -0.002081225 -0.004218963 0.002977115 0.003713537 -0.001164600 0.001563016 -0.003089409 -0.000372513 -0.000860359 -0.004449318 -0.006893841 -0.000389866 0.005611807 0.001475473 0.004649424 0.005403681 -0.003220122 0.001036296 0.001897972 0.004839051 -0.000223623 -0.000772861 -0.000238170 -0.000185965 0.007234122 0.000980410 -0.000146854 -0.000559429 -0.003773320 -0.000774765 -0.001501237 0.003802919 0.002799929 0.001144150 0.002661124 0.000055671 0.024894534 0.006382038 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -669.384593605807 -669.384617670059 -0.000024064252 -669.384617407891 0.000000262169 -669.384617859747 -0.000000451856 -669.384617889850 -0.000000030103 -669.384617901861 -0.000000012011 -669.384617902615 -0.000000000754 -669.384617902701 -0.000000000086 -669.384617902696 0.000000000005 -669.384617903 9 6.661285846640e+02 -3.431554800737e+03 1.160641515399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 402653184 MDV= 281225863 LenX= 281225863 LenY= 281194446 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= 15576 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 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 -18.795143 -18.761454 -13.992693 -9.974020 -9.949653 -9.945072 -9.942722 -9.932445 -9.924644 -9.916560 -9.915984 -9.915598 -9.913881 -9.912743 -9.887734 -0.976600 -0.928770 -0.861373 -0.778397 -0.731102 -0.702292 -0.686578 -0.672207 -0.613390 -0.582624 -0.577573 -0.547613 -0.538911 -0.494802 -0.473704 -0.465668 -0.439062 -0.432415 -0.422446 -0.410868 -0.395466 -0.380777 -0.375776 -0.367658 -0.362795 -0.349479 -0.339938 -0.329586 -0.327733 -0.317438 -0.309689 -0.299253 -0.290838 -0.268511 -0.254639 -0.231894 -0.205952 -0.194109 -0.190556 -0.080240 -0.050213 -0.016056 0.031461 0.038318 0.064353 0.086362 0.091888 0.094300 0.108592 0.117993 0.134676 0.138726 0.139741 0.148976 0.152464 0.160260 0.166945 0.172273 0.176550 0.185416 0.188688 0.198803 0.199597 0.215771 0.227064 0.236875 0.252482 0.262414 0.269770 0.276051 0.281518 0.285033 0.291222 0.295258 0.307966 0.315475 0.327254 0.334857 0.338255 0.345847 0.350494 0.358139 0.361692 0.367360 0.377388 0.380992 0.386676 0.394871 0.401722 0.416742 0.418176 0.426561 0.441170 0.455035 0.463089 0.473105 0.488203 0.508013 0.524448 0.557017 0.568060 0.571314 0.597160 0.621390 0.632907 0.643230 0.646755 0.654779 0.689329 0.723626 0.733170 0.755610 0.800723 0.803206 0.815561 0.843895 0.859107 0.882258 0.895359 0.904134 0.927026 0.940697 0.956621 0.969648 0.985962 0.993396 1.013540 1.029659 1.079655 1.081563 1.096289 1.115409 1.137242 1.138325 1.158384 1.181922 1.190883 1.200045 1.241032 1.285151 1.351902 1.401536 1.424921 1.491636 1.725559 1.753089 22.287905 22.468674 22.501744 22.546140 22.585803 22.587351 22.611741 22.637611 22.678363 22.701375 22.732194 22.790022 31.551018 41.517107 41.530573 29.116507 29.118158 22.045797 15.955729 15.957977 15.960159 15.953218 15.955409 15.953168 15.953906 15.953669 15.954766 15.954349 15.954713 15.956647 2.574154 2.460422 1.834966 1.593190 1.665749 1.596537 1.667298 1.654407 1.711654 1.544274 1.570021 1.496101 1.689015 1.563909 1.468514 1.244081 1.473391 1.314192 1.179027 1.248811 1.494796 1.192467 1.207161 1.309630 1.451343 1.337893 1.146170 1.399023 1.682503 1.444459 1.320362 1.986563 1.341315 2.062579 1.506966 1.193156 2.152031 1.919893 1.622100 1.607639 1.455840 1.753189 1.506820 1.694236 1.523235 1.482659 1.440356 1.554921 1.282769 1.232355 1.814011 1.268882 1.506540 1.380330 1.512823 1.477376 1.118456 1.316387 1.340911 1.034374 1.517716 1.311508 1.618193 1.355200 1.302956 1.235698 1.501673 1.552788 1.267658 1.418890 1.477911 1.606101 1.499163 1.450334 1.401861 1.720067 1.616959 2.035441 1.603048 1.732535 2.025749 2.109336 1.490508 1.714134 2.100162 1.761426 2.035363 1.734950 1.542552 1.590890 2.198357 2.258570 1.937945 2.246351 1.899085 2.297875 2.148818 2.262648 2.064623 2.080516 1.830625 2.402991 2.931886 2.308358 3.180067 2.265374 2.226457 2.418563 2.535610 2.421817 2.205184 2.420358 2.414781 2.614697 2.270782 2.442820 2.999632 3.022160 2.868172 2.819550 2.767587 2.922645 2.838824 2.886586 2.763359 2.953925 2.703464 2.758390 2.595723 2.597949 2.691307 2.821108 2.643798 2.902755 2.741635 2.784476 2.716044 2.964057 2.875303 2.775313 2.934240 2.946961 3.007447 3.856589 5.088574 5.067929 57.409214 57.407737 57.402450 57.405205 57.403588 57.403524 57.394973 57.391736 57.399423 57.397579 57.391296 57.381943 80.068600 105.846240 105.846904 6.661285846640D+02 PT1202.600S 2018-03-22T12:53:56.000+01:00 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 O O N 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 -0.275159 -0.375005 0.036767 0.455353 0.259792 -0.468796 -0.205189 -0.500475 0.234503 -0.260793 -0.436320 -0.214462 -0.210692 -0.386262 -0.684635 0.207827 0.209999 0.234310 0.280184 0.228184 0.188961 0.193072 0.228896 0.239271 0.204963 0.237812 0.223387 0.354508 0.00000 -9.94507 -9.94272 -9.93244 -9.92464 -9.91656 -9.91598 -9.91560 -9.91388 -9.91274 -9.88773 -0.97660 -0.92877 -0.86137 -0.77840 -0.73110 -0.70229 -0.68658 -0.67221 -0.61339 -0.58262 -0.57757 -0.54761 -0.53891 -0.49480 -0.47370 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1.19088 1.20005 1.24103 1.28515 1.35190 1.40154 1.42492 1.49164 1.72556 1.75309 22.28791 22.46867 22.50174 22.54614 22.58580 22.58735 22.61174 22.63761 22.67836 22.70137 22.73219 22.79002 31.55102 41.51711 41.53057 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 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 -18.79514 -18.76145 -13.99269 -9.97402 -9.94965 -9.94507 -9.94272 -9.93244 -9.92464 -9.91656 -9.91598 -9.91560 -9.91388 -9.91274 -9.88773 -0.97660 -0.92877 -0.86137 -0.77840 -0.73110 -0.70229 -0.68658 -0.67221 -0.61339 -0.58262 -0.57757 -0.54761 -0.53891 -0.49480 -0.47370 -0.46567 -0.43906 -0.43241 -0.42245 -0.41087 -0.39547 -0.38078 -0.37578 -0.36766 -0.36279 -0.34948 -0.33994 -0.32959 -0.32773 -0.31744 -0.30969 -0.29925 -0.29084 -0.26851 -0.25464 -0.23189 -0.20595 -0.19411 -0.19056 -0.08024 -0.05021 -0.01606 0.03146 0.03832 0.06435 0.08636 0.09189 0.09430 0.10859 0.11799 0.13468 0.13873 0.13974 0.14898 0.15246 0.16026 0.16694 0.17227 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13244 0.85932 0.94672 0.92899 0.98610 1.29423 1.11459 0.21626 0.43322 0.36375 1.13234 0.85938 0.95465 0.89517 1.06326 1.09001 1.29401 0.31433 0.27020 0.50642 1.15979 0.83025 0.89237 0.75298 1.14072 0.93869 0.83403 0.25811 -0.10063 0.26758 1.17432 0.81390 0.75166 0.39489 0.88599 0.91451 0.80522 -0.16495 -0.18866 0.17604 1.17435 0.81377 0.75311 0.48124 0.90118 0.92307 0.78267 -0.18524 -0.10421 0.19142 1.17438 0.81407 0.73753 0.69335 0.86206 0.92753 0.80909 0.08634 0.24416 0.11394 1.17432 0.81382 0.75742 0.42286 0.89443 0.88769 0.81215 0.19632 0.00376 0.23220 1.17440 0.81401 0.75300 0.55924 0.90893 0.93492 0.76543 0.18124 0.13188 0.24980 1.17445 0.81387 0.77580 0.33251 0.77104 0.95826 0.79697 -0.00037 -0.01448 0.17815 1.17440 0.81397 0.75847 0.55312 0.95205 0.91484 0.73946 0.15997 -0.00076 0.22541 1.17430 0.81413 0.74202 0.54569 0.90498 0.91642 0.82010 0.10269 0.11850 0.26827 1.17439 0.81410 0.75455 0.52182 0.90705 0.94287 0.76449 -0.04765 0.13493 0.23139 1.17444 0.81425 0.74701 0.59062 0.72035 0.93816 0.91624 0.03133 0.16099 0.10880 1.17443 0.81416 0.76986 0.50343 0.92515 0.89602 0.75916 0.17575 0.13584 0.22089 1.17423 0.81435 0.72692 0.68013 0.91052 0.92115 0.88420 0.19168 0.21913 0.15377 0.51283 0.28917 0.51627 0.27299 0.51636 0.25192 0.51375 0.21193 0.51304 0.26634 0.51512 0.30100 0.51525 0.29618 0.51398 0.26008 0.51650 0.24242 0.50829 0.28916 0.50850 0.25895 0.50880 0.26577 0.48582 0.16060 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 O O N 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 -0.275618 -0.379769 0.026107 0.437069 0.268656 -0.462468 -0.194964 -0.472856 0.213786 -0.290923 -0.407098 -0.197932 -0.202192 -0.374690 -0.676082 0.198001 0.210744 0.231717 0.274313 0.220617 0.183885 0.188566 0.225941 0.241079 0.202548 0.232545 0.225432 0.353584 0.00000 1.33077983e+00 -5.96413495e-01 7.52472468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3825 -1.5159 1.9126 4.1710 -85.5185 -68.7560 -91.4900 7.8894 2.7873 -1.2092 -3.5970 13.1655 -9.5685 7.8894 2.7873 -1.2092 40.3814 -12.9422 -0.2878 -50.9304 -25.8135 12.2196 -5.6263 1.6128 -2.8364 -2.5516 -3301.7872 -1117.1024 -262.0786 9.5255 -15.3489 -51.1718 65.4889 -8.9530 93.0177 -636.7613 -624.9246 -283.9934 28.8806 25.1086 -43.2026 0 -669.3846179 7.276E-9 2.473E-5 -2.6742974,9.7882133,-7.1139159,5.8655498,2.0723011,-0.899033 C01 [X(C12H13N1O2)] 1.3307798 -0.5964135 0.7524725 @ -0.000046357 -0.000006420 -0.000010553 0.000067151 0.000016305 0.000007425 -0.000000879 0.000044259 0.000041123 -0.000000665 0.000007630 -0.000000182 -0.000029090 0.000007303 0.000001956 0.000030656 0.000020902 -0.000009455 0.000073911 -0.000022090 -0.000006835 -0.000009852 0.000015185 -0.000028353 -0.000108374 -0.000012382 -0.000018985 0.000001550 -0.000026716 -0.000012560 0.000020149 0.000011343 0.000011112 0.000013486 0.000026231 0.000035542 0.000006381 -0.000000914 0.000021799 -0.000017893 -0.000070006 -0.000078399 0.000017299 0.000013844 -0.000018644 0.000005869 -0.000000134 0.000003171 -0.000007628 -0.000011502 -0.000001281 -0.000002684 -0.000012663 -0.000001383 0.000004201 0.000001758 0.000002796 0.000014177 -0.000009089 0.000003553 0.000001681 -0.000000115 0.000005181 -0.000002349 0.000000159 0.000002872 -0.000008110 -0.000001426 0.000008628 0.000005041 0.000016038 0.000026220 -0.000011249 -0.000002685 0.000008517 -0.000003979 -0.000000938 0.000005442 -0.000009468 0.000004541 0.000005964 -0.000002975 -0.000008423 -0.000004671 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,8,11,14,6,4,5,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2/rA:28OON2C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s4;s2s7;s5;s8s9;s10;s1;s3s12;s13;s6;s6;s8;s10;s11;s13;s13;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000279621 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,13,12,10,8,11,14,6,4,5,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2/rA:28OON2C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s4;s2s7;s5;s8s9;s10;s1;s3s12;s13;s6;s6;s8;s10;s11;s13;s13;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21667.inp" -scrdir="/scratch/" chk=000279621-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000279621 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 16 16 14 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 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 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 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 (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| 0.000124 0.000039 0.078368 0.020816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.211149e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.4000830664 176 412 176 54 54 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 28 28 28 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,8,11,14,6,4,5,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2/rA:28OON2C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s4;s2s7;s5;s8s9;s10;s1;s3s12;s13;s6;s6;s8;s10;s11;s13;s13;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474361 0.000000 5.454756 2.738667 0.000000 2.446933 4.269489 3.796750 0.000000 3.099645 3.745672 2.493824 1.441878 0.000000 1.478445 5.779736 5.068512 1.511372 2.576007 0.000000 4.458793 2.422948 1.384852 2.512669 1.451469 3.905397 0.000000 3.512872 3.749435 4.230664 1.398100 2.440479 2.521097 2.846450 0.000000 5.118667 1.395394 2.431163 2.874691 2.489776 4.384893 1.445341 2.452521 0.000000 3.108039 4.879880 2.854725 2.525414 1.435095 3.008456 2.457131 3.775660 3.778293 0.000000 4.733636 2.456600 3.712124 2.468278 2.840294 3.846241 2.465617 1.424452 1.401104 4.273909 0.000000 4.410802 5.019098 2.448289 3.786588 2.449761 4.402904 2.783378 4.888991 4.228698 1.395510 5.077477 0.000000 1.472563 7.919904 6.833170 3.771140 4.474799 2.443629 5.879718 4.761370 6.549787 4.266415 6.077137 5.503006 0.000000 5.405487 4.085182 1.346524 4.243635 2.803138 5.230023 2.337586 5.025436 3.653645 2.434586 4.802808 1.430224 6.651566 0.000000 2.419069 8.728252 7.462072 4.862436 5.333404 3.763010 6.662409 5.862873 7.421211 4.922888 7.071651 5.959198 1.528266 7.143242 0.000000 2.117929 6.248198 5.257877 2.177779 2.875618 1.115116 4.237252 3.271284 4.885458 2.967533 4.498350 4.288122 2.675664 5.244664 4.066207 0.000000 2.127486 6.231970 5.932635 2.157754 3.483741 1.111200 4.667612 2.593603 4.856977 4.096923 4.016055 5.487111 2.690674 6.233473 4.089624 1.797573 0.000000 3.732136 4.626836 5.326337 2.158907 3.438439 2.716774 3.942453 1.096219 3.432743 4.676192 2.174313 5.879298 4.758681 6.103533 5.925624 3.519881 2.316590 0.000000 2.482805 5.861060 3.947402 2.757287 2.185148 2.644227 3.452591 4.141630 4.666229 1.093469 4.926731 2.172860 3.390691 3.438572 4.034421 2.448774 3.748279 4.864559 0.000000 5.615021 2.718065 4.598349 3.450143 3.937745 4.705507 3.463742 2.184887 2.169879 5.371521 1.097655 6.148912 6.897636 5.778208 7.901688 5.390815 4.672015 2.490380 6.007100 0.000000 2.127197 8.269816 6.982095 4.086930 4.660464 2.689528 6.110505 5.196471 6.896892 4.249625 6.508620 5.424397 1.114271 6.673371 2.191813 2.436521 3.036545 5.254593 3.256295 7.379470 0.000000 2.124524 8.268559 7.508650 4.087230 5.064917 2.699333 6.424080 4.813559 6.887812 5.103826 6.199088 6.413838 1.113303 7.477445 2.189624 3.043693 2.466046 4.554878 4.317237 6.887473 1.799132 0.000000 4.898535 6.071714 3.418535 4.694362 3.453542 5.071669 3.876801 5.886109 5.321948 2.175324 6.156695 1.094702 5.785005 2.190221 6.072366 4.827133 6.179873 6.832979 2.529512 7.234095 5.586980 6.786372 0.000000 6.423947 4.673316 2.076500 5.339911 3.899913 6.307877 3.316615 6.084543 4.506658 3.431507 5.752956 2.198364 7.625610 1.096950 8.020845 6.275902 7.323063 7.170430 4.354258 6.670859 7.610091 8.495216 2.526971 0.000000 3.392614 9.796672 8.512464 5.831498 6.354990 4.603848 7.715878 6.809092 8.472708 5.891386 8.071229 6.902683 2.177837 8.143421 1.105356 4.775809 4.797361 6.777691 4.932938 8.874737 2.539679 2.535383 6.924063 8.998687 0.000000 2.665972 8.602009 7.558177 4.970136 5.502838 4.056920 6.717950 5.793830 7.341994 5.284174 6.934299 6.317114 2.174256 7.365338 1.103418 4.614439 4.278455 5.803580 4.553348 7.684722 3.107188 2.536119 6.532212 8.250775 1.794092 0.000000 2.672921 8.610005 7.045520 4.976052 5.142094 4.055630 6.427492 6.119644 7.357177 4.476703 7.216962 5.322810 2.176289 6.559445 1.103711 4.245991 4.632971 6.369420 3.576533 8.132028 2.538647 3.106853 5.289673 7.348554 1.793550 1.787132 0.000000 6.971342 0.990929 3.723529 4.724078 4.457562 6.209275 3.263423 3.925872 1.970435 5.699601 2.510480 5.953750 8.394419 5.069346 9.246050 6.745823 6.505150 4.626315 6.625723 2.344292 8.798861 8.628348 7.020402 5.661473 10.301367 9.055725 9.224006 0.000000 C12H13NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,13,12,10,8,11,14,6,4,5,9,7,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.2/rA:28OON2C3C3CC3C3C3C3C3C3CC3CHHHHHHHHHHHHH/rB:;;;s4;s1s4;s3s5;s4;s2s7;s5;s8s9;s10;s1;s3s12;s13;s6;s6;s8;s10;s11;s13;s13;s12;s14;s15;s15;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9999233 0.3760455 0.2877578 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= 6786 NPrTT= 34807 LenC2= 6207 LenP2D= 20899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 3.40D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 171 171 171 171 171 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -669.170440121298 -669.230219687849 -0.059779566551 -669.360375414501 -0.130155726652 -669.373332671259 -0.012957256758 -669.381706392868 -0.008373721609 -669.384613840213 -0.002907447345 -669.384701034058 -0.000087193845 -669.384706212589 -0.000005178531 -669.384707923402 -0.000001710813 -669.384646823395 0.000061100008 -669.384647115750 -0.000000292356 -669.384647053110 0.000000062640 -669.384647201260 -0.000000148150 -669.384647205493 -0.000000004233 -669.384647205886 -0.000000000393 -669.384647205985 -0.000000000099 -669.384647205953 0.000000000032 -669.384647206 17 6.661284927208e+02 -3.431554572276e+03 1.160641349283e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 402653184 MDV= 281225571 LenX= 281225571 LenY= 281194154 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094524. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.57D-15 1.15D-09 XBig12= 4.65D+02 1.39D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.57D-15 1.15D-09 XBig12= 2.07D+02 2.92D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 6.92D-01 1.35D-01. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 3.47D-04 1.79D-03. 58 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 3.60D-08 1.99D-05. 9 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 5.27D-12 2.53D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.57D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 405 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.793 -2.540 182.525 13.800 -1.057 77.657 348.553 0.056 385.489 47.100 -4.222 125.975 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1296S 2018-03-22T12:59:27.000+01:00 -18.79515 -18.76148 -13.99269 -9.97402 -9.94966 -9.94507 -9.94272 -9.93245 -9.92465 -9.91656 -9.91598 -9.91559 -9.91388 -9.91274 -9.88774 -0.97660 -0.92878 -0.86137 -0.77840 -0.73110 -0.70229 -0.68658 -0.67221 -0.61339 -0.58262 -0.57757 -0.54761 -0.53891 -0.49480 -0.47370 -0.46567 -0.43907 -0.43242 -0.42245 -0.41087 -0.39547 -0.38078 -0.37578 -0.36766 -0.36280 -0.34948 -0.33994 -0.32959 -0.32773 -0.31744 -0.30969 -0.29925 -0.29084 -0.26852 -0.25464 -0.23190 -0.20597 -0.19411 -0.19056 -0.08024 -0.05021 -0.01606 0.03146 0.03832 0.06433 0.08637 0.09189 0.09430 0.10858 0.11799 0.13468 0.13873 0.13974 0.14897 0.15246 0.16024 0.16694 0.17227 0.17654 0.18542 0.18869 0.19880 0.19959 0.21574 0.22706 0.23687 0.25245 0.26243 0.26972 0.27605 0.28153 0.28503 0.29121 0.29527 0.30798 0.31548 0.32727 0.33485 0.33826 0.34584 0.35050 0.35814 0.36166 0.36735 0.37738 0.38098 0.38666 0.39490 0.40167 0.41672 0.41818 0.42654 0.44112 0.45505 0.46314 0.47310 0.48818 0.50799 0.52441 0.55701 0.56805 0.57128 0.59715 0.62140 0.63291 0.64321 0.64677 0.65475 0.68933 0.72364 0.73312 0.75561 0.80071 0.80320 0.81555 0.84389 0.85911 0.88224 0.89534 0.90413 0.92702 0.94070 0.95662 0.96964 0.98596 0.99341 1.01350 1.02966 1.07965 1.08156 1.09628 1.11544 1.13723 1.13833 1.15839 1.18193 1.19090 1.20002 1.24103 1.28517 1.35192 1.40152 1.42491 1.49169 1.72558 1.75309 22.28791 22.46867 22.50174 22.54614 22.58580 22.58735 22.61174 22.63761 22.67836 22.70138 22.73219 22.79002 31.55102 41.51710 41.53055 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 O O N 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 -0.275509 -0.379759 0.026102 0.437247 0.268627 -0.462614 -0.194914 -0.472949 0.213679 -0.290884 -0.407099 -0.197976 -0.202165 -0.374697 -0.676101 0.198004 0.210789 0.231752 0.274274 0.220639 0.183860 0.188548 0.225959 0.241061 0.202551 0.232550 0.225434 0.353592 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 O O N C C C C C C C C C C C C -0.275509 -0.026167 0.026102 0.437247 0.268627 -0.053822 -0.194914 -0.241198 0.213679 -0.016610 -0.186460 0.027983 0.170243 -0.133636 -0.015565 0.00000 -1.24375125e+00 -8.64406819e-01 -6.31429345e-01 1.83792827e+02 -2.53950430e+00 1.82524514e+02 1.37998954e+01 -1.05667798e+00 7.76567720e+01 -6.4335 -0.0006 0.0007 0.0008 4.5085 8.5184 39.5147 56.2304 67.2253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.5095 56.2284 67.2079 118.4134 130.1770 146.1089 195.5353 231.2332 243.0479 277.1719 290.3321 338.3972 395.8165 422.1475 438.7739 467.1494 476.2611 511.7288 528.4745 553.4103 614.4613 651.6673 677.1424 759.2257 798.9815 804.0241 815.8834 815.9768 829.7138 852.4830 921.5926 936.1970 968.7564 971.8365 982.7681 1020.5611 1028.3897 1053.3158 1058.1085 1116.9259 1135.8148 1143.8892 1166.5412 1198.2529 1198.9931 1239.6038 1249.4162 1258.1081 1275.3801 1328.9989 1343.9072 1379.6605 1390.1290 1392.4669 1403.5231 1420.3508 1459.3199 1474.7306 1482.3509 1482.8457 1493.2269 1503.3845 1562.7697 1602.2724 1613.9660 2902.5677 2913.9570 2958.8228 2965.3071 2994.3024 3091.6610 3101.6432 3114.8855 3119.4414 3139.9684 3149.8212 3173.1860 3558.7209 3.6232 4.3823 1.7631 4.7428 4.7173 3.9842 4.0665 1.8677 1.6820 4.7536 3.8882 3.7026 1.2571 2.9651 3.5139 3.2263 7.9522 5.7777 4.0955 5.3507 3.2832 3.8917 6.3511 5.1479 1.5989 1.6172 1.2110 3.5343 3.3474 2.8297 1.4334 1.4142 4.0641 2.1310 1.4209 2.7768 3.5709 3.9249 2.1554 2.1542 1.4203 1.3662 1.4796 1.6812 1.1251 1.9917 1.1567 1.7975 2.3569 1.4511 3.2123 2.1274 1.3750 1.7797 1.5459 3.2821 1.0406 1.0760 1.1410 2.7577 1.0786 4.3085 6.5299 6.3783 7.0212 1.0596 1.0565 1.1051 1.1001 1.0359 1.0991 1.1009 1.0879 1.0893 1.0955 1.0905 1.0986 1.0657 0.0033 0.0082 0.0047 0.0392 0.0471 0.0501 0.0916 0.0588 0.0585 0.2152 0.1931 0.2498 0.1160 0.3113 0.3986 0.4148 1.0627 0.8914 0.6739 0.9655 0.7303 0.9737 1.7158 1.7483 0.6014 0.6159 0.4749 1.3865 1.3577 1.2116 0.7173 0.7303 2.2472 1.1858 0.8085 1.7040 2.2251 2.5656 1.4218 1.5834 1.0796 1.0533 1.1863 1.4223 0.9530 1.8031 1.0638 1.6763 2.2588 1.5100 3.4183 2.3858 1.5655 2.0331 1.7943 3.9012 1.3057 1.3788 1.4772 3.5726 1.4169 5.7374 9.3961 9.6478 10.7759 5.2597 5.2856 5.7001 5.6991 5.4720 6.1897 6.2398 6.2192 6.2452 6.3639 6.3745 6.5173 7.9520 0.0889 0.3143 2.7564 2.4248 7.3166 2.8682 10.1508 1.4782 2.3854 2.3787 5.2622 5.2999 111.4094 14.1690 2.0401 0.0991 0.1046 10.7157 3.7715 2.8456 0.4511 0.8238 4.9195 7.6148 94.0188 3.4978 2.3989 1.6503 24.6144 6.6193 5.7515 0.1697 53.3153 24.4307 2.8818 1.9282 158.9356 122.8519 35.7807 20.2835 12.6180 19.3086 32.7713 28.9116 18.1189 37.3470 0.2758 3.2505 46.1091 12.9573 63.0483 23.8574 11.6148 11.0510 14.7943 28.4486 11.6173 10.4990 0.3635 8.5919 6.1790 35.8905 76.7503 7.5187 2.0135 23.6899 132.8771 78.0024 27.1912 25.1552 39.6129 33.2636 20.6421 20.8558 19.8415 17.2123 16.9010 41.2706 8 8 7 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 0.00 0.01 -0.02 -0.06 -0.04 0.14 0.04 -0.01 0.01 -0.01 0.07 -0.07 0.02 0.05 -0.06 -0.01 0.11 -0.09 0.00 0.01 0.00 -0.06 0.05 -0.03 -0.05 -0.01 0.06 0.06 0.06 -0.11 -0.07 0.01 0.04 0.09 0.04 -0.10 -0.01 -0.03 0.04 0.08 0.00 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