Gaussian 09 GINC-KIMIK2063 CBGUSER 000225405 EM64L-G09RevD.01 10-Dec-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 190.13719999999995 0 1 AuxInfo=1/0/N:12,13,6,15,11,14,8,5,10,7,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:28O1NN2NC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s2;s3s5;s2s3;s1s2s5;s4s7;s5;s6;s8;s10;s11s14;s6;s6;s11;s12;s12;s12;s13;s13;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-471.inp" -scrdir="/scratch/" chk=000225405.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 000225405 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 10 11 11 12 12 12 13 13 13 14 14 15 9 6 8 9 7 8 10 27 28 7 9 11 12 16 17 10 13 14 15 18 19 20 21 22 23 24 15 25 26 1.2163 1.4946 1.4207 1.4418 1.4083 1.3196 1.4125 1.0095 1.0157 1.4077 1.4745 1.41 1.5251 1.1106 1.1211 1.4382 1.4943 1.4002 1.3863 1.0915 1.0997 1.0965 1.0969 1.1014 1.1005 1.1051 1.4054 1.0888 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 10 10 27 7 7 9 2 2 2 12 12 16 3 3 5 2 2 3 1 1 2 4 4 7 5 5 15 6 6 6 19 19 20 8 8 8 22 22 23 10 10 15 11 11 14 2 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 9 9 8 27 28 28 9 11 11 12 16 17 16 17 17 5 10 10 3 13 13 2 5 5 7 14 14 15 18 18 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 14 26 26 121.5386 117.4712 120.8999 119.8656 115.8074 115.4367 112.2701 119.7186 120.7298 119.5505 111.6322 109.3076 107.7341 111.3835 109.7753 106.827 121.5479 119.0514 119.3947 122.6858 118.7913 118.5194 118.4533 126.3087 115.2347 120.7591 120.396 118.6681 119.465 119.024 121.511 111.2501 112.4661 110.8514 107.22 107.0164 107.7855 111.9344 111.6031 110.9912 108.1947 107.176 106.6875 120.8315 119.9354 119.2229 120.8762 120.1065 119.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 7 7 27 27 28 28 9 9 11 11 7 7 11 11 7 7 9 9 2 2 2 16 16 16 17 17 17 3 3 5 5 2 2 2 3 3 3 4 4 7 7 5 5 18 18 10 10 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 12 16 17 12 16 17 3 13 3 13 1 5 1 5 5 10 2 13 7 14 7 14 3 10 3 10 1 2 1 2 15 18 15 18 19 20 21 19 20 21 19 20 21 4 14 4 14 22 23 24 22 23 24 15 25 15 25 14 26 14 26 11 26 11 26 -78.4092 45.2705 160.997 98.1659 -138.1545 -22.428 178.4467 -2.2396 1.9882 -178.698 2.4784 -178.1383 179.0766 -1.5402 -1.6006 179.301 -0.3745 -179.69 149.7055 -35.1916 15.5868 -169.3102 1.9223 -178.9822 -177.6953 1.4002 178.9947 -0.3324 -1.3831 179.2898 0.0709 -179.9894 -179.5473 0.3924 -59.3046 60.9958 -178.2596 178.1972 -61.5024 59.2422 60.0884 -179.6112 -58.8666 -7.94 176.8738 172.9418 -2.2444 56.3031 -65.1304 176.0053 -124.3543 114.2122 -4.6521 -173.5399 5.2904 1.6643 -179.5055 -0.6912 179.6208 179.3707 -0.3173 -0.2019 179.4894 -179.0404 0.6509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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= 6310 LenP2D= 21455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.00456 0.00638 0.00855 0.00990 0.01208 0.01580 0.01602 0.01672 0.01754 0.01805 0.01893 0.02004 0.02050 0.02092 0.02119 0.02170 0.02543 0.04258 0.04530 0.05334 0.05534 0.05740 0.07112 0.07588 0.09473 0.12760 0.14688 0.15686 0.16000 0.16000 0.16000 0.16000 0.16006 0.16036 0.16111 0.16157 0.16287 0.21996 0.22325 0.23321 0.23646 0.24815 0.24960 0.24991 0.25009 0.25357 0.27348 0.30202 0.31228 0.31585 0.32716 0.32785 0.32954 0.33429 0.33634 0.33710 0.33912 0.34036 0.34152 0.34497 0.34648 0.34836 0.35092 0.38666 0.38881 0.40174 0.41859 0.42764 0.43579 0.44689 0.44971 0.45420 0.46652 0.47558 0.49188 0.60341 0.85580 RFO step: Lambda=-4.71582086D-07. 1 2 0.00083018 0.00000055 0.00000087 0.00000079 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 A49 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 2.39877 2.81645 2.66037 2.72065 2.64998 2.50808 2.61438 1.91761 1.92705 2.69309 2.78091 2.68204 2.91464 2.08106 2.08351 2.72406 2.85739 2.67919 2.65848 2.06615 2.08366 2.08804 2.08832 2.08755 2.09099 2.07765 2.67964 2.07233 2.07072 2.13178 2.01710 2.13357 2.07268 2.12741 2.04483 2.11094 2.06989 2.10993 2.10335 1.95879 1.89705 1.85706 1.94442 1.90747 1.89611 2.14455 2.04512 2.09352 2.13990 2.07635 2.06689 2.09416 2.18338 2.00565 2.05654 2.16044 2.06620 2.07231 2.07612 2.13476 1.92080 1.95090 1.91813 1.89647 1.88775 1.88836 1.96151 1.95247 1.87846 1.87885 1.90128 1.88970 2.10649 2.08551 2.09118 2.11791 2.08988 2.07540 -1.61351 0.54510 2.58413 1.48779 -2.63679 -0.59776 3.10866 -0.04250 0.01005 -3.14111 0.02239 -3.11945 3.12364 -0.01820 -0.00505 3.13735 0.00229 -3.12979 -3.13809 0.00326 -0.00136 3.13999 -0.00415 3.13662 -3.14112 -0.00035 -3.12688 0.01498 0.01011 -3.13121 -0.00182 3.14001 -3.13871 0.00312 -1.06135 1.04768 -3.13852 3.08993 -1.08422 1.01277 0.99447 3.10351 -1.08269 0.00109 -3.14027 -3.13972 0.00210 0.94735 -1.16872 3.04072 -2.20341 1.96371 -0.11004 3.14014 -0.00043 -0.00170 3.14092 0.00226 -3.13983 -3.13958 0.00152 -0.00049 3.14159 3.14007 -0.00104 -0.00002 -0.00002 -0.00018 0.00012 0.00003 -0.00005 -0.00001 -0.00016 -0.00002 -0.00005 -0.00011 -0.00009 0.00003 0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00013 -0.00004 -0.00002 -0.00017 0.00020 -0.00004 0.00000 0.00003 -0.00006 0.00003 -0.00002 0.00001 0.00000 -0.00006 0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00011 0.00008 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00006 -0.00004 0.00003 0.00002 0.00004 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00004 -0.00016 -0.00017 0.00001 0.00008 0.00002 -0.00008 -0.00004 -0.00002 -0.00009 -0.00004 0.00006 0.00009 0.00002 0.00011 -0.00002 -0.00007 -0.00011 -0.00002 -0.00006 -0.00005 -0.00005 0.00000 -0.00002 -0.00003 -0.00007 -0.00003 -0.00002 -0.00020 0.00025 -0.00004 0.00005 0.00002 0.00000 -0.00001 -0.00008 -0.00004 0.00012 -0.00015 -0.00014 0.00008 -0.00008 0.00017 0.00014 -0.00006 0.00002 0.00003 -0.00005 -0.00005 0.00008 -0.00012 -0.00005 0.00016 0.00006 0.00002 -0.00008 0.00001 0.00000 -0.00002 0.00001 -0.00023 0.00007 0.00010 0.00003 0.00003 -0.00020 0.00015 0.00000 0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00005 0.00000 -0.00151 -0.00182 -0.00168 -0.00099 -0.00130 -0.00116 0.00138 -0.00005 0.00083 -0.00061 -0.00060 -0.00096 -0.00008 -0.00044 0.00000 0.00024 -0.00058 0.00085 -0.00120 -0.00135 0.00034 0.00019 0.00034 0.00009 0.00023 -0.00002 -0.00049 -0.00011 -0.00038 0.00000 0.00002 -0.00002 -0.00009 -0.00013 -0.00023 -0.00025 -0.00032 0.00012 0.00010 0.00003 -0.00012 -0.00014 -0.00021 -0.00037 -0.00023 -0.00014 0.00000 0.00094 0.00092 0.00082 -0.00044 -0.00046 -0.00056 0.00015 0.00004 0.00000 -0.00011 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00001 0.00011 0.00012 -0.00006 -0.00009 -0.00011 0.00045 0.00005 -0.00018 -0.00002 -0.00021 0.00002 -0.00005 -0.00018 -0.00013 0.00005 -0.00007 0.00008 -0.00010 0.00014 0.00006 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00008 -0.00001 0.00007 -0.00018 -0.00007 -0.00002 -0.00020 0.00029 -0.00009 -0.00008 0.00017 -0.00033 0.00015 0.00005 0.00010 -0.00016 -0.00009 0.00008 0.00030 -0.00011 -0.00010 -0.00006 0.00007 0.00007 -0.00013 0.00014 -0.00018 0.00004 0.00019 -0.00011 -0.00008 -0.00007 0.00001 0.00006 0.00000 0.00002 -0.00002 0.00015 0.00042 -0.00017 -0.00020 -0.00017 -0.00004 -0.00007 -0.00050 0.00027 -0.00013 0.00031 0.00015 0.00001 -0.00011 0.00010 -0.00005 -0.00001 0.00006 0.00137 0.00123 0.00136 0.00136 0.00122 0.00135 -0.00052 -0.00089 -0.00052 -0.00089 0.00028 0.00010 0.00027 0.00009 0.00074 -0.00002 0.00011 0.00048 -0.00023 -0.00037 -0.00057 -0.00071 -0.00115 -0.00037 -0.00069 0.00009 0.00050 0.00069 0.00004 0.00024 -0.00008 0.00003 0.00038 0.00050 0.00018 0.00030 0.00040 0.00021 0.00034 0.00044 0.00042 0.00055 0.00065 0.00060 0.00073 -0.00014 -0.00001 -0.00004 0.00054 0.00047 -0.00040 0.00018 0.00011 0.00006 -0.00006 -0.00007 -0.00020 0.00000 0.00015 -0.00012 0.00003 0.00008 -0.00007 0.00021 0.00006 0.00000 -0.00005 -0.00027 0.00028 0.00005 -0.00009 0.00000 -0.00029 -0.00001 -0.00008 -0.00028 -0.00017 0.00010 0.00002 0.00010 0.00001 0.00012 -0.00001 -0.00012 -0.00002 -0.00004 -0.00002 -0.00002 -0.00007 -0.00003 0.00004 -0.00024 -0.00010 -0.00004 -0.00040 0.00054 -0.00013 -0.00003 0.00019 -0.00033 0.00014 -0.00004 0.00007 -0.00003 -0.00023 -0.00006 0.00037 -0.00019 0.00006 0.00008 0.00001 0.00009 -0.00010 0.00009 -0.00023 0.00013 0.00007 -0.00015 0.00008 -0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00004 0.00016 0.00018 -0.00010 -0.00010 -0.00014 -0.00002 -0.00027 -0.00036 0.00027 -0.00008 0.00030 0.00017 0.00004 -0.00011 0.00008 0.00000 -0.00006 0.00007 -0.00014 -0.00059 -0.00032 0.00037 -0.00008 0.00018 0.00086 -0.00094 0.00031 -0.00150 -0.00031 -0.00086 0.00019 -0.00035 0.00074 0.00022 -0.00047 0.00133 -0.00143 -0.00172 -0.00023 -0.00051 -0.00081 -0.00027 -0.00046 0.00008 0.00001 0.00059 -0.00033 0.00024 -0.00006 0.00001 0.00029 0.00036 -0.00006 0.00005 0.00008 0.00033 0.00044 0.00047 0.00031 0.00041 0.00044 0.00023 0.00050 -0.00028 -0.00001 0.00089 0.00146 0.00128 -0.00084 -0.00027 -0.00045 0.00022 -0.00002 -0.00007 -0.00031 -0.00001 0.00013 -0.00009 0.00005 0.00008 -0.00006 0.00032 0.00018 2.39877 2.81640 2.66009 2.72093 2.65004 2.50798 2.61438 1.91731 1.92703 2.69301 2.78064 2.68188 2.91475 2.08108 2.08361 2.72407 2.85751 2.67917 2.65836 2.06614 2.08362 2.08802 2.08829 2.08748 2.09096 2.07769 2.67940 2.07223 2.07068 2.13138 2.01764 2.13344 2.07265 2.12760 2.04450 2.11108 2.06985 2.11000 2.10332 1.95855 1.89699 1.85743 1.94423 1.90753 1.89619 2.14456 2.04521 2.09342 2.14000 2.07612 2.06702 2.09424 2.18322 2.00573 2.05653 2.16047 2.06619 2.07232 2.07615 2.13472 1.92097 1.95108 1.91804 1.89637 1.88760 1.88834 1.96123 1.95211 1.87873 1.87876 1.90158 1.88987 2.10653 2.08540 2.09126 2.11791 2.08981 2.07546 -1.61365 0.54451 2.58381 1.48815 -2.63687 -0.59758 3.10952 -0.04344 0.01036 3.14057 0.02207 -3.12031 3.12383 -0.01856 -0.00431 3.13756 0.00182 -3.12846 -3.13952 0.00155 -0.00159 3.13948 -0.00496 3.13635 -3.14158 -0.00028 -3.12686 0.01557 0.00978 -3.13097 -0.00189 3.14002 -3.13842 0.00349 -1.06141 1.04773 -3.13844 3.09026 -1.08378 1.01323 0.99478 3.10392 -1.08225 0.00132 -3.13977 -3.14000 0.00209 0.94824 -1.16726 3.04200 -2.20425 1.96343 -0.11048 3.14036 -0.00044 -0.00176 3.14062 0.00224 -3.13970 -3.13967 0.00158 -0.00041 3.14153 3.14039 -0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000203 0.000043 0.004083 0.000830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.546062e-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 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 8 10 11 11 12 12 12 13 13 13 14 14 15 9 6 8 9 7 8 10 27 28 7 9 11 12 16 17 10 13 14 15 18 19 20 21 22 23 24 15 25 26 1.2694 1.4904 1.4078 1.4397 1.4023 1.3272 1.3835 1.0148 1.0197 1.4251 1.4716 1.4193 1.5424 1.1012 1.1025 1.4415 1.5121 1.4178 1.4068 1.0934 1.1026 1.1049 1.1051 1.1047 1.1065 1.0994 1.418 1.0966 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-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 6 6 8 7 10 10 27 7 7 9 2 2 2 12 12 16 3 3 5 2 2 3 1 1 2 4 4 7 5 5 15 6 6 6 19 19 20 8 8 8 22 22 23 10 10 15 11 11 14 2 2 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 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 9 9 8 27 28 28 9 11 11 12 16 17 16 17 17 5 10 10 3 13 13 2 5 5 7 14 14 15 18 18 19 20 21 20 21 21 22 23 24 23 24 24 15 25 25 14 26 26 122.1421 115.5714 122.2445 118.7556 121.8915 117.1601 120.9478 118.5959 120.8902 120.5133 112.2303 108.6931 106.4015 111.4071 109.29 108.6391 122.8735 117.1766 119.9499 122.6075 118.9662 118.4241 119.9867 125.0982 114.9151 117.8313 123.7841 118.3845 118.7345 118.9529 122.3126 110.0538 111.7783 109.9008 108.6599 108.16 108.1951 112.386 111.8683 107.6277 107.65 108.9352 108.2719 120.6932 119.491 119.8158 121.3474 119.7411 118.9115 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 7 7 27 27 28 28 9 9 11 11 7 7 11 11 7 7 9 9 2 2 2 16 16 16 17 17 17 3 3 5 5 2 2 2 3 3 3 4 4 7 7 5 5 18 18 10 10 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 8 8 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 12 16 17 12 16 17 3 13 3 13 1 5 1 5 5 10 2 13 7 14 7 14 3 10 3 10 1 2 1 2 15 18 15 18 19 20 21 19 20 21 19 20 21 4 14 4 14 22 23 24 22 23 24 15 25 15 25 14 26 14 26 11 26 11 -92.4473 31.2321 148.0598 85.2439 -151.0768 -34.2491 178.1132 -2.4351 0.5758 180.0275 1.2827 -178.7316 178.9712 -1.0431 -0.2892 179.7568 0.131 -179.3236 -179.7992 0.1869 -0.0779 179.9083 -0.2376 179.7152 -179.973 -0.0201 -179.1568 0.8582 0.5795 -179.4054 -0.1043 179.9091 -179.8346 0.1788 -60.8109 60.0277 -179.8237 177.0401 -62.1212 58.0273 56.9791 177.8178 -62.0337 0.0626 -179.9243 -179.8929 0.1202 54.279 -66.9627 174.2204 -126.2461 112.5121 -6.3047 179.9168 -0.0244 -0.0972 179.9617 0.1292 -179.8988 -179.8847 0.0873 -0.028 179.9997 179.9129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13719999999995 AuxInfo=1/0/N:12,13,6,15,11,14,8,5,10,7,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:28O1NN2NC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s2;s3s5;s2s3;s1s2s5;s4s7;s5;s6;s8;s10;s11s14;s6;s6;s11;s12;s12;s12;s13;s13;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286791 0.000000 4.089961 2.405129 0.000000 6.093931 5.078373 2.849489 0.000000 2.403637 2.462861 2.457463 3.750062 0.000000 2.723414 1.494604 3.765973 6.534070 3.832756 0.000000 3.635682 2.788215 1.408274 2.478160 1.407657 4.282434 0.000000 3.578349 1.420750 1.319563 4.166870 2.802612 2.544370 2.361194 0.000000 1.216321 1.441830 2.876867 4.967800 1.474485 2.510158 2.492687 2.490253 0.000000 4.854811 4.226041 2.453274 1.412485 2.457057 5.720202 1.438171 3.661348 3.809155 0.000000 2.900724 3.762810 3.744900 4.242628 1.410008 5.000181 2.449093 4.211832 2.492579 2.834501 0.000000 3.529409 2.498085 4.440639 7.194723 4.633691 1.525113 5.026165 3.259789 3.401557 6.417523 5.748733 0.000000 4.795863 2.509307 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AuxInfo=1/0/N:12,13,6,15,11,14,8,5,10,7,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:28O1NN2NC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s2;s3s5;s2s3;s1s2s5;s4s7;s5;s6;s8;s10;s11s14;s6;s6;s11;s12;s12;s12;s13;s13;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347524 0.000000 4.159804 2.399412 0.000000 6.091564 4.969794 2.728004 0.000000 2.434142 2.454268 2.483329 3.725160 0.000000 2.728604 1.490402 3.763716 6.421333 3.805582 0.000000 3.682127 2.760816 1.402311 2.419526 1.425121 4.250838 0.000000 3.636814 1.407806 1.327217 4.055059 2.814541 2.536885 2.349192 0.000000 1.269377 1.439707 2.892889 4.909865 1.471597 2.479195 2.490809 2.493477 0.000000 4.909464 4.201436 2.427130 1.383473 2.481963 5.691441 1.441512 3.642541 3.817686 0.000000 2.927903 3.771701 3.773095 4.256008 1.419277 4.987489 2.474296 4.232797 2.510154 2.873602 0.000000 3.311486 2.517846 4.554982 7.128695 4.544812 1.542362 5.019314 3.401980 3.268397 6.411452 5.625421 0.000000 4.862784 2.515966 2.440971 4.942703 4.326555 2.934162 3.735775 1.512066 3.861650 4.865577 5.744770 3.635555 0.000000 5.145314 5.061758 3.717466 2.470918 2.827008 6.519267 2.455837 4.803778 4.298421 1.417765 2.462802 7.197109 6.145542 0.000000 4.330493 4.884141 4.228893 3.753183 2.431713 6.220344 2.827271 5.029492 3.786588 2.464382 1.406805 6.857410 6.501870 1.418005 0.000000 3.728307 2.118047 3.973546 6.687389 4.538201 1.101250 4.732820 2.665105 3.349837 6.138695 5.806386 2.198074 2.517922 7.107649 6.960448 0.000000 2.323480 2.089234 4.449998 6.983849 3.965174 1.102546 4.688104 3.344480 2.531031 6.109717 4.943496 2.172102 3.900928 6.762477 6.266873 1.790105 0.000000 2.620839 4.132069 4.650276 5.348722 2.170759 5.108930 3.454642 4.882706 2.713642 3.966753 1.093361 5.666128 6.375172 3.464905 2.195207 6.021110 4.861001 0.000000 2.833445 2.784642 4.796640 7.167924 4.273027 2.181967 4.970332 3.835478 3.039181 6.304308 5.146210 1.102627 4.397349 6.904229 6.405658 3.104618 2.490137 5.053077 0.000000 4.065057 2.805876 4.339625 6.852242 4.791973 2.205533 4.990805 3.251092 3.741134 6.306395 5.960847 1.104945 3.234613 7.215936 7.061925 2.581227 3.104219 6.161986 1.793406 0.000000 4.052976 3.465898 5.568741 8.191938 5.563588 2.181850 6.080092 4.347807 4.210587 7.487611 6.600507 1.105089 4.351371 8.266855 7.877269 2.527304 2.521793 6.543901 1.787890 1.790165 0.000000 5.044728 2.815553 3.223720 5.732303 4.857736 2.820790 4.427602 2.186086 4.197601 5.606326 6.258319 3.067901 1.104686 6.840326 7.106274 2.417605 3.894600 6.794396 3.924324 2.447678 3.678969 0.000000 5.138631 2.893595 3.141280 5.591265 4.842740 3.018676 4.358901 2.181071 4.251455 5.500574 6.238807 3.986975 1.106504 6.746661 7.048911 2.274371 3.817870 6.803438 4.857065 3.795146 4.515052 1.784912 0.000000 5.722996 3.401148 2.482617 4.519358 4.780129 4.009541 3.883444 2.121791 4.612886 4.749155 6.161245 4.618208 1.099445 6.125056 6.710218 3.610517 4.970923 6.922934 5.322122 4.071602 5.358079 1.793696 1.787726 0.000000 6.222102 6.129372 4.601224 2.733909 3.923550 7.597115 3.453336 5.773977 5.395019 2.177943 3.449454 8.259686 7.041628 1.096630 2.181672 8.154938 7.854301 4.366475 7.961714 8.229885 9.337452 7.759968 7.649236 6.903525 0.000000 5.017521 5.874959 5.324366 4.637020 3.428320 7.147935 3.922976 6.106677 4.675946 3.447019 2.170093 7.740176 7.588018 2.171149 1.095780 7.933786 7.099707 2.534993 7.196752 7.996861 8.730803 8.174390 8.119029 7.805749 2.493039 0.000000 6.985914 5.974669 3.740405 1.014753 4.574484 7.432252 3.359376 5.066816 5.842015 2.104067 4.892938 8.121441 5.903190 2.726418 4.130890 7.698478 7.976400 5.978187 8.126770 7.825458 9.191146 6.689299 6.536688 5.399641 2.566245 4.847808 0.000000 6.166224 4.681148 2.291268 1.019750 3.968416 6.051230 2.548596 3.554995 4.919232 2.059584 4.781700 6.757821 4.191937 3.362372 4.523935 6.179684 6.723349 5.851060 6.940071 6.389514 7.784667 4.996070 4.845331 3.632340 3.740672 5.487114 1.770286 0.000000 1.0510334 0.4711824 0.3378720 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= 172 172 172 172 172 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 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= 6319 LenP2D= 21448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.92D-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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -665.283815690508 -665.374065784806 -0.090250094298 -665.458278020382 -0.084212235576 -665.028009345064 0.430268675318 -665.588996161624 -0.560986816560 -665.615436310187 -0.026440148564 -665.617965824800 -0.002529514613 -665.618075837916 -0.000110013116 -665.618099203379 -0.000023365463 -665.618105963470 -0.000006760091 -665.618187129983 -0.000081166512 -665.618186932683 0.000000197299 -665.618187402090 -0.000000469406 -665.618187473932 -0.000000071842 -665.618187514666 -0.000000040734 -665.618187515450 -0.000000000784 -665.618187515524 -0.000000000075 -665.618187515546 -0.000000000022 -665.618187515540 0.000000000006 -665.618187516 19 6.627856105210e+02 -3.501978044508e+03 1.197924903719e+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. -3.72535399e-01 -1.26348449e+00 -4.98768381e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019529238 0.071658758 0.003952815 0.002684864 -0.015328074 0.000424344 0.012355506 -0.004543907 -0.000124879 -0.011663166 0.008725302 -0.009608297 -0.004783702 0.008183052 -0.000182631 0.001239444 0.005896055 0.011518684 -0.003302949 -0.013575232 -0.000418527 0.001750901 0.010413970 0.000787515 0.013607886 -0.059232469 -0.002519483 -0.001624381 -0.017363139 0.007014320 -0.011114039 0.011943145 0.001660578 -0.002292289 0.003663848 -0.007619743 -0.005705368 -0.011909791 -0.001410685 0.005942663 0.003229771 -0.001031292 0.011048269 0.002967241 -0.002457624 0.003154225 0.000850037 -0.003173555 0.004893149 -0.010097313 -0.004886086 -0.001361109 0.001384480 0.000275476 0.002315665 0.002696947 -0.000315018 -0.000757314 -0.003539310 -0.001852407 -0.005356968 0.000868434 0.001683398 -0.002250541 -0.000279321 0.000918557 -0.003511419 0.000941994 0.002943884 0.003334828 0.005699109 0.000370087 0.004661249 -0.002519739 0.000355917 0.002408082 0.002777108 -0.000208053 0.013635607 -0.001083359 -0.000559408 -0.009779852 -0.002427596 0.004462115 0.071658758 0.012069112 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.630686416577 -665.630716316534 -0.000029899958 -665.630710453528 0.000005863006 -665.630716913412 -0.000006459884 -665.630717131701 -0.000000218289 -665.630717152086 -0.000000020385 -665.630717154808 -0.000000002722 -665.630717154948 -0.000000000140 -665.630717154957 -0.000000000009 -665.630717154960 -0.000000000003 -665.630717155 10 6.623871305623e+02 -3.496861297406e+03 1.195664621774e+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 -18.733452 -14.057584 -14.002790 -13.997882 -10.001802 -9.989769 -9.951078 -9.941909 -9.938033 -9.914891 -9.910505 -9.903919 -9.901836 -9.894804 -9.892764 -0.953045 -0.901271 -0.849423 -0.820903 -0.761667 -0.708115 -0.698982 -0.669808 -0.649083 -0.604172 -0.579832 -0.561722 -0.539995 -0.503042 -0.485845 -0.468313 -0.444241 -0.425201 -0.420072 -0.409688 -0.397778 -0.387733 -0.378544 -0.377581 -0.364215 -0.361713 -0.350621 -0.339003 -0.331562 -0.324384 -0.316684 -0.308992 -0.305410 -0.268413 -0.247539 -0.224161 -0.207900 -0.205533 -0.167078 -0.064648 -0.056963 0.004314 0.032282 0.069169 0.069860 0.090174 0.097982 0.104941 0.114044 0.123483 0.131109 0.135855 0.140092 0.143857 0.147823 0.152006 0.157758 0.170051 0.182963 0.189661 0.197915 0.207458 0.216107 0.219532 0.225910 0.231961 0.238926 0.252367 0.254817 0.268723 0.273978 0.283361 0.296244 0.302842 0.313646 0.317739 0.330889 0.332256 0.338580 0.343234 0.362084 0.367479 0.373959 0.375378 0.384735 0.387879 0.399298 0.404842 0.409715 0.419384 0.429207 0.439694 0.443015 0.457618 0.462045 0.482900 0.506539 0.511640 0.539575 0.554574 0.556675 0.559563 0.598966 0.626283 0.645509 0.649942 0.665634 0.673582 0.713813 0.717949 0.728420 0.737427 0.789476 0.802655 0.823930 0.842289 0.876330 0.883601 0.896153 0.924406 0.943231 0.965319 0.985098 0.997543 1.015493 1.035178 1.039586 1.052382 1.077381 1.091117 1.106596 1.119016 1.134267 1.147125 1.162652 1.191911 1.214230 1.222038 1.245470 1.268951 1.338357 1.427183 1.449483 1.490552 1.515507 1.725619 22.308280 22.442384 22.521501 22.538691 22.583226 22.612571 22.628783 22.633597 22.695032 22.704387 22.789208 31.498205 31.502429 31.561650 41.577260 29.117420 22.045080 22.046504 22.045096 15.955705 15.957593 15.955622 15.958359 15.952927 15.951992 15.955053 15.955911 15.955100 15.957114 15.954524 2.284705 2.113477 1.884816 2.034716 1.628504 1.554290 1.558575 1.630979 1.668039 1.528974 1.694301 1.509444 1.644573 1.336506 1.504750 1.419132 1.376254 1.501990 1.233879 1.222781 1.257473 1.298413 1.424600 1.222094 1.174091 1.164275 2.029693 1.275796 1.309332 1.494927 1.285169 1.407367 1.345250 1.354528 1.501716 1.927317 2.276762 1.826068 1.524009 1.728172 1.769163 1.757549 1.898016 1.286763 1.309960 1.305955 1.341738 1.506361 1.053164 1.441200 1.239356 1.639742 1.406037 1.447133 1.158693 1.143621 1.291909 1.334798 1.352870 1.584092 1.481899 1.563546 1.454181 1.696437 1.464877 1.161010 1.284467 1.542914 1.487921 1.880327 1.467144 1.271204 1.654845 1.594447 1.576933 1.528777 1.353814 1.602688 1.771113 1.813503 1.801969 1.922648 1.750875 1.846100 2.051316 1.881827 1.931340 1.599627 2.461056 2.324108 2.499240 1.806059 2.490338 2.115585 1.737176 2.445316 2.075456 2.530326 2.188098 1.695058 2.432976 2.415071 2.211369 3.026632 2.100645 2.138983 2.781154 2.520130 2.463403 2.390016 2.450188 2.302449 2.679519 2.575319 2.485687 2.996485 2.753805 2.811042 2.803815 2.991614 2.713452 2.921690 2.906570 2.884869 2.963317 2.769185 2.820811 2.829575 2.659546 2.673645 2.681645 2.739022 2.855162 2.688866 2.842201 2.644079 2.843484 2.840014 2.678425 2.784691 3.082508 2.977992 3.879895 3.718881 3.748928 5.206930 57.409780 57.409138 57.408686 57.409009 57.406415 57.386527 57.397864 57.387999 57.396416 57.398284 57.382253 80.073567 80.071887 80.068332 105.843111 6.623871305623D+02 PT1495.200S 2017-12-10T01:58:59.000+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 N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.231416 -0.229309 -0.082321 -0.629286 0.188897 -0.336754 -0.032813 0.164240 0.153293 0.244277 -0.383036 -0.676252 -0.776029 -0.390098 -0.221855 0.217347 0.262707 0.266956 0.251277 0.214674 0.227234 0.229262 0.235601 0.268077 0.233431 0.229304 0.285424 0.317170 0.00000 -9.98977 -9.95108 -9.94191 -9.93803 -9.91489 -9.91050 -9.90392 -9.90184 -9.89480 -9.89276 -0.95304 -0.90127 -0.84942 -0.82090 -0.76167 -0.70811 -0.69898 -0.66981 -0.64908 -0.60417 -0.57983 -0.56172 -0.54000 -0.50304 -0.48585 -0.46831 -0.44424 -0.42520 -0.42007 -0.40969 -0.39778 -0.38773 -0.37854 -0.37758 -0.36422 -0.36171 -0.35062 -0.33900 -0.33156 -0.32438 -0.31668 -0.30899 -0.30541 -0.26841 -0.24754 -0.22416 -0.20790 -0.20553 -0.16708 -0.06465 -0.05696 0.00431 0.03228 0.06917 0.06986 0.09017 0.09798 0.10494 0.11404 0.12348 0.13111 0.13585 0.14009 0.14386 0.14782 0.15201 0.15776 0.17005 0.18296 0.18966 0.19792 0.20746 0.21611 0.21953 0.22591 0.23196 0.23893 0.25237 0.25482 0.26872 0.27398 0.28336 0.29624 0.30284 0.31365 0.31774 0.33089 0.33226 0.33858 0.34323 0.36208 0.36748 0.37396 0.37538 0.38474 0.38788 0.39930 0.40484 0.40971 0.41938 0.42921 0.43969 0.44302 0.45762 0.46205 0.48290 0.50654 0.51164 0.53958 0.55457 0.55667 0.55956 0.59897 0.62628 0.64551 0.64994 0.66563 0.67358 0.71381 0.71795 0.72842 0.73743 0.78948 0.80265 0.82393 0.84229 0.87633 0.88360 0.89615 0.92441 0.94323 0.96532 0.98510 0.99754 1.01549 1.03518 1.03959 1.05238 1.07738 1.09112 1.10660 1.11902 1.13427 1.14713 1.16265 1.19191 1.21423 1.22204 1.24547 1.26895 1.33836 1.42718 1.44948 1.49055 1.51551 1.72562 22.30828 22.44238 22.52150 22.53869 22.58323 22.61257 22.62878 22.63360 22.69503 22.70439 22.78921 31.49820 31.50243 31.56165 41.57726 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 -18.73345 -14.05758 -14.00279 -13.99788 -10.00180 -9.98977 -9.95108 -9.94191 -9.93803 -9.91489 -9.91050 -9.90392 -9.90184 -9.89480 -9.89276 -0.95304 -0.90127 -0.84942 -0.82090 -0.76167 -0.70811 -0.69898 -0.66981 -0.64908 -0.60417 -0.57983 -0.56172 -0.54000 -0.50304 -0.48585 -0.46831 -0.44424 -0.42520 -0.42007 -0.40969 -0.39778 -0.38773 -0.37854 -0.37758 -0.36422 -0.36171 -0.35062 -0.33900 -0.33156 -0.32438 -0.31668 -0.30899 -0.30541 -0.26841 -0.24754 -0.22416 -0.20790 -0.20553 -0.16708 -0.06465 -0.05696 0.00431 0.03228 0.06917 0.06986 0.09017 0.09798 0.10494 0.11404 0.12348 0.13111 0.13585 0.14009 0.14386 0.14782 0.15201 0.15776 0.17005 0.18296 0.18966 0.19792 0.20746 0.21611 0.21953 0.22591 0.23196 0.23893 0.25237 0.25482 0.26872 0.27398 0.28336 0.29624 0.30284 0.31365 0.31774 0.33089 0.33226 0.33858 0.34323 0.36208 0.36748 0.37396 0.37538 0.38474 0.38788 0.39930 0.40484 0.40971 0.41938 0.42921 0.43969 0.44302 0.45762 0.46205 0.48290 0.50654 0.51164 0.53958 0.55457 0.55667 0.55956 0.59897 0.62628 0.64551 0.64994 0.66563 0.67358 0.71381 0.71795 0.72842 0.73743 0.78948 0.80265 0.82393 0.84229 0.87633 0.88360 0.89615 0.92441 0.94323 0.96532 0.98510 0.99754 1.01549 1.03518 1.03959 1.05238 1.07738 1.09112 1.10660 1.11902 1.13427 1.14713 1.16265 1.19191 1.21423 1.22204 1.24547 1.26895 1.33836 1.42718 1.44948 1.49055 1.51551 1.72562 22.30828 22.44238 22.52150 22.53869 22.58323 22.61257 22.62878 22.63360 22.69503 22.70439 22.78921 31.49820 31.50243 31.56165 41.57726 0.58056 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09315 -0.06765 -0.02278 0.02242 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 1.13251 0.85919 0.97082 0.86441 1.27361 1.06574 1.03938 0.41514 0.25809 0.38984 1.15928 0.83092 0.82923 0.73399 0.97201 0.97510 1.11424 0.12665 0.04612 0.42472 1.15966 0.83038 0.87682 0.74032 0.94120 1.11874 0.89737 -0.06212 0.28551 0.31052 1.15902 0.83140 0.81279 0.75212 0.99304 0.95789 1.20865 0.20471 0.20495 0.55001 1.17429 0.81381 0.75044 0.45918 0.90071 0.92431 0.80562 -0.05251 -0.24061 0.23541 1.17431 0.81424 0.73534 0.64068 0.74368 0.97615 0.91747 0.06127 0.14956 0.12908 1.17427 0.81386 0.75331 0.40530 0.89081 0.88793 0.82873 -0.02115 0.09911 0.23760 1.17444 0.81424 0.77786 0.28654 0.90664 0.84022 0.78342 0.04220 0.02680 0.18878 1.17451 0.81386 0.78580 0.24508 0.90919 0.83314 0.75395 0.09413 0.06660 0.18209 1.17440 0.81392 0.76626 0.33353 0.93647 0.85162 0.77893 -0.09647 -0.05687 0.18042 1.17433 0.81407 0.74743 0.55696 0.90676 0.94210 0.77798 0.06083 0.17493 0.24022 1.17424 0.81438 0.72662 0.67890 0.91464 0.93142 0.86396 0.20163 0.23041 0.13051 1.17417 0.81429 0.72527 0.71363 0.91964 0.89566 0.92645 0.19607 0.20925 0.20624 1.17432 0.81413 0.74498 0.54113 0.91812 0.90565 0.80769 0.14447 0.08244 0.27076 1.17441 0.81413 0.75510 0.53187 0.93178 0.92085 0.75019 0.04309 0.03944 0.24573 0.51785 0.25882 0.50713 0.23057 0.51057 0.22240 0.50781 0.22981 0.51097 0.27922 0.50878 0.26991 0.50802 0.25588 0.50602 0.25685 0.50658 0.22813 0.51474 0.26379 0.51612 0.26084 0.49572 0.20284 0.48201 0.17750 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.268720 -0.212262 -0.098391 -0.674574 0.229356 -0.341775 -0.069758 0.158854 0.141653 0.317804 -0.395607 -0.666723 -0.780680 -0.403701 -0.206597 0.223336 0.262301 0.267023 0.262379 0.209808 0.221305 0.236108 0.237134 0.265292 0.221473 0.223037 0.301436 0.340489 0.00000 -1.57330542e-01 -1.58976107e+00 -5.62184515e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3999 -4.0408 -0.1429 4.0630 -66.3485 -88.5687 -91.6455 2.6435 -1.7099 -0.8460 15.8391 -6.3811 -9.4579 2.6435 -1.7099 -0.8460 40.7767 -28.5446 7.4120 38.0438 -23.5087 -1.6043 -6.0006 3.7916 -1.5392 4.2730 -2522.8250 -1215.4190 -187.1734 -76.4328 -38.7203 10.7308 10.5919 -4.3335 11.7943 -606.9143 -542.7564 -252.7645 5.7217 -7.8046 1.3989 0 -665.6307172 4.85E-9 6.01E-5 11.7759552,-4.7442232,-7.0317319,1.9653461,-1.2712875,-0.628974 C01 [X(C11H13N3O1)] -0.1573305 -1.5897611 -0.0562185 @ 0.000031296 -0.000009194 0.000004983 -0.000088599 -0.000097614 -0.000000177 -0.000070675 0.000010914 0.000076113 0.000203924 -0.000080127 0.000004710 -0.000000044 0.000074538 0.000057160 0.000025650 -0.000071018 0.000090107 -0.000024380 0.000047314 -0.000012861 0.000007721 0.000152215 -0.000179481 0.000210393 -0.000008344 -0.000075526 0.000015839 -0.000005010 -0.000024166 0.000004229 -0.000073560 -0.000000282 0.000035167 -0.000031876 -0.000038281 -0.000061317 -0.000086439 0.000042111 -0.000020911 0.000127955 0.000010449 -0.000013127 -0.000101625 -0.000004764 -0.000012516 -0.000040539 -0.000011518 -0.000029571 0.000031985 0.000010590 0.000010250 -0.000007631 -0.000001411 -0.000023279 -0.000017750 -0.000017117 -0.000004166 0.000021724 -0.000009675 0.000019381 0.000008815 -0.000007862 0.000021308 0.000048664 0.000026840 -0.000005707 0.000042527 -0.000006599 0.000003666 -0.000006196 0.000016189 -0.000041494 -0.000009202 0.000020316 -0.000020350 -0.000008682 0.000004097 -0.000158137 0.000044926 0.000003775 -0.000014552 0.000043229 0.000022281 190.13719999999995 AuxInfo=1/0/N:12,13,6,15,11,14,8,5,10,7,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:28O1NN2NC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s2;s3s5;s2s3;s1s2s5;s4s7;s5;s6;s8;s10;s11s14;s6;s6;s11;s12;s12;s12;s13;s13;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000225405 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13719999999995 0 1 AuxInfo=1/0/N:12,13,6,15,11,14,8,5,10,7,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:28O1NN2NC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s2;s3s5;s2s3;s1s2s5;s4s7;s5;s6;s8;s10;s11s14;s6;s6;s11;s12;s12;s12;s13;s13;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1015.inp" -scrdir="/scratch/" chk=000225405-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 000225405 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 14 14 14 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 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| 0.000217 0.000064 0.015644 0.003806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036407e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 973.1788260878 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 0 190.13719999999995 AuxInfo=1/0/N:12,13,6,15,11,14,8,5,10,7,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:28O1NN2NC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s2;s3s5;s2s3;s1s2s5;s4s7;s5;s6;s8;s10;s11s14;s6;s6;s11;s12;s12;s12;s13;s13;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347523 0.000000 4.159803 2.399413 0.000000 6.091563 4.969794 2.728003 0.000000 2.434142 2.454269 2.483329 3.725160 0.000000 2.728603 1.490401 3.763716 6.421332 3.805582 0.000000 3.682126 2.760816 1.402311 2.419526 1.425120 4.250838 0.000000 3.636814 1.407806 1.327217 4.055059 2.814541 2.536884 2.349192 0.000000 1.269377 1.439706 2.892889 4.909865 1.471597 2.479194 2.490809 2.493477 0.000000 4.909464 4.201437 2.427130 1.383472 2.481963 5.691441 1.441513 3.642541 3.817686 0.000000 2.927903 3.771701 3.773095 4.256008 1.419277 4.987489 2.474297 4.232797 2.510154 2.873603 0.000000 3.311486 2.517845 4.554982 7.128695 4.544813 1.542363 5.019314 3.401980 3.268397 6.411452 5.625421 0.000000 4.862783 2.515966 2.440971 4.942703 4.326555 2.934161 3.735775 1.512066 3.861649 4.865577 5.744770 3.635554 0.000000 5.145315 5.061759 3.717465 2.470918 2.827008 6.519267 2.455837 4.803778 4.298421 1.417765 2.462803 7.197109 6.145543 0.000000 4.330494 4.884142 4.228893 3.753183 2.431713 6.220344 2.827272 5.029492 3.786588 2.464382 1.406806 6.857410 6.501870 1.418005 0.000000 3.728307 2.118047 3.973546 6.687389 4.538202 1.101250 4.732820 2.665106 3.349837 6.138696 5.806386 2.198075 2.517922 7.107650 6.960449 0.000000 2.323480 2.089233 4.449998 6.983849 3.965174 1.102546 4.688103 3.344480 2.531030 6.109717 4.943495 2.172102 3.900927 6.762476 6.266873 1.790106 0.000000 2.620840 4.132069 4.650276 5.348722 2.170759 5.108931 3.454642 4.882706 2.713643 3.966753 1.093361 5.666129 6.375172 3.464905 2.195207 6.021111 4.861001 0.000000 2.833446 2.784641 4.796641 7.167924 4.273028 2.181968 4.970333 3.835478 3.039181 6.304309 5.146210 1.102627 4.397349 6.904230 6.405659 3.104619 2.490137 5.053078 0.000000 4.065057 2.805875 4.339625 6.852242 4.791973 2.205534 4.990805 3.251093 3.741134 6.306396 5.960847 1.104945 3.234613 7.215936 7.061925 2.581228 3.104220 6.161986 1.793406 0.000000 4.052975 3.465898 5.568741 8.191937 5.563589 2.181850 6.080091 4.347807 4.210587 7.487611 6.600507 1.105089 4.351371 8.266855 7.877269 2.527304 2.521793 6.543902 1.787890 1.790165 0.000000 5.044727 2.815553 3.223720 5.732302 4.857736 2.820790 4.427602 2.186086 4.197600 5.606326 6.258319 3.067900 1.104685 6.840326 7.106274 2.417605 3.894599 6.794396 3.924324 2.447678 3.678969 0.000000 5.138631 2.893596 3.141280 5.591265 4.842740 3.018675 4.358901 2.181072 4.251455 5.500574 6.238807 3.986976 1.106504 6.746661 7.048911 2.274371 3.817870 6.803438 4.857066 3.795147 4.515052 1.784912 0.000000 5.722996 3.401149 2.482617 4.519358 4.780129 4.009541 3.883444 2.121791 4.612886 4.749155 6.161246 4.618208 1.099446 6.125057 6.710219 3.610517 4.970923 6.922935 5.322123 4.071602 5.358079 1.793696 1.787726 0.000000 6.222102 6.129372 4.601224 2.733910 3.923550 7.597114 3.453336 5.773976 5.395019 2.177943 3.449454 8.259686 7.041627 1.096629 2.181671 8.154939 7.854300 4.366474 7.961714 8.229885 9.337452 7.759967 7.649236 6.903525 0.000000 5.017521 5.874959 5.324366 4.637020 3.428320 7.147935 3.922976 6.106676 4.675946 3.447019 2.170093 7.740176 7.588018 2.171149 1.095780 7.933786 7.099707 2.534992 7.196752 7.996861 8.730803 8.174390 8.119030 7.805750 2.493038 0.000000 6.985915 5.974670 3.740405 1.014754 4.574484 7.432252 3.359376 5.066816 5.842016 2.104067 4.892939 8.121441 5.903191 2.726417 4.130890 7.698479 7.976400 5.978187 8.126770 7.825458 9.191146 6.689300 6.536688 5.399641 2.566245 4.847808 0.000000 6.166225 4.681149 2.291268 1.019750 3.968416 6.051230 2.548597 3.554995 4.919233 2.059584 4.781701 6.757821 4.191938 3.362373 4.523935 6.179685 6.723349 5.851061 6.940072 6.389514 7.784667 4.996070 4.845331 3.632340 3.740672 5.487114 1.770286 0.000000 C11H13N3O 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 0 190.13719999999995 AuxInfo=1/0/N:12,13,6,15,11,14,8,5,10,7,9,4,3,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,15.1/rA:28O1NN2NC3CC3C3C3C3C3CCC3C3HHHHHHHHHHHHH/rB:;;;;s2;s3s5;s2s3;s1s2s5;s4s7;s5;s6;s8;s10;s11s14;s6;s6;s11;s12;s12;s12;s13;s13;s13;s14;s15;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0510335 0.4711824 0.3378720 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= 6319 LenP2D= 21448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.92D-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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -665.296282872201 -665.373902187206 -0.077619315005 -665.447368420538 -0.073466233332 -665.011455287711 0.435913132826 -665.605935829475 -0.594480541764 -665.624613860900 -0.018678031425 -665.630190000066 -0.005576139167 -665.630690256208 -0.000500256141 -665.630713748616 -0.000023492408 -665.630726156992 -0.000012408376 -665.630699785811 0.000026371181 -665.630699305342 0.000000480470 -665.630700063482 -0.000000758140 -665.630700087278 -0.000000023796 -665.630700137629 -0.000000050351 -665.630700138714 -0.000000001085 -665.630700138760 -0.000000000047 -665.630700138785 -0.000000000025 -665.630700138771 0.000000000014 -665.630700139 19 6.623872051591e+02 -3.496861417181e+03 1.195664685796e+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= 5.60D+02 1.31D+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= 1.79D+02 2.08D+00. 84 vectors produced by pass 2 Test12= 7.57D-15 1.15D-09 XBig12= 6.29D-01 7.88D-02. 84 vectors produced by pass 3 Test12= 7.57D-15 1.15D-09 XBig12= 2.90D-04 1.71D-03. 58 vectors produced by pass 4 Test12= 7.57D-15 1.15D-09 XBig12= 4.17D-08 1.84D-05. 8 vectors produced by pass 5 Test12= 7.57D-15 1.15D-09 XBig12= 4.61D-12 2.53D-07. 2 vectors produced by pass 6 Test12= 7.57D-15 1.15D-09 XBig12= 1.18D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.138 -3.777 166.730 6.273 1.356 73.309 405.878 10.358 390.591 23.305 8.799 114.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1384.100S 2017-12-10T02:04:53.000+01:00 -18.73345 -14.05758 -14.00279 -13.99788 -10.00180 -9.98977 -9.95108 -9.94191 -9.93803 -9.91489 -9.91050 -9.90392 -9.90183 -9.89480 -9.89276 -0.95304 -0.90127 -0.84942 -0.82090 -0.76166 -0.70811 -0.69898 -0.66981 -0.64908 -0.60417 -0.57983 -0.56172 -0.53999 -0.50304 -0.48584 -0.46831 -0.44424 -0.42520 -0.42007 -0.40969 -0.39778 -0.38773 -0.37854 -0.37758 -0.36421 -0.36171 -0.35062 -0.33900 -0.33156 -0.32438 -0.31668 -0.30899 -0.30541 -0.26841 -0.24754 -0.22416 -0.20790 -0.20553 -0.16708 -0.06465 -0.05696 0.00432 0.03228 0.06917 0.06986 0.09017 0.09798 0.10495 0.11405 0.12349 0.13111 0.13586 0.14009 0.14386 0.14783 0.15201 0.15776 0.17005 0.18296 0.18966 0.19792 0.20746 0.21611 0.21954 0.22591 0.23197 0.23893 0.25237 0.25482 0.26873 0.27398 0.28339 0.29626 0.30285 0.31365 0.31774 0.33090 0.33225 0.33858 0.34324 0.36210 0.36749 0.37396 0.37538 0.38474 0.38788 0.39930 0.40483 0.40971 0.41939 0.42921 0.43969 0.44302 0.45763 0.46205 0.48290 0.50654 0.51165 0.53958 0.55457 0.55668 0.55956 0.59897 0.62628 0.64550 0.64995 0.66563 0.67358 0.71381 0.71796 0.72842 0.73741 0.78948 0.80265 0.82393 0.84229 0.87634 0.88360 0.89616 0.92441 0.94324 0.96533 0.98511 0.99755 1.01550 1.03518 1.03959 1.05238 1.07739 1.09112 1.10660 1.11902 1.13428 1.14714 1.16266 1.19192 1.21424 1.22205 1.24548 1.26896 1.33836 1.42718 1.44948 1.49055 1.51551 1.72561 22.30828 22.44239 22.52150 22.53869 22.58323 22.61257 22.62878 22.63360 22.69503 22.70439 22.78921 31.49821 31.50243 31.56165 41.57726 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H -0.268725 -0.212278 -0.098414 -0.674566 0.229354 -0.341767 -0.069669 0.158853 0.141708 0.317747 -0.395615 -0.666757 -0.780681 -0.403712 -0.206579 0.223334 0.262291 0.267021 0.262385 0.209817 0.221311 0.236103 0.237122 0.265293 0.221471 0.223027 0.301432 0.340495 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 N N N C C C C C C C C C C C -0.268725 -0.212278 -0.098414 -0.032639 0.229354 0.143858 -0.069669 0.158853 0.141708 0.317747 -0.128594 0.026756 -0.042164 -0.182241 0.016448 0.00000 -1.13706071e-01 1.59189109e+00 8.97103035e-02 2.13137671e+02 -3.77695534e+00 1.66729719e+02 6.27281608e+00 1.35588326e+00 7.33089873e+01 -9.9374 -2.3862 -0.0002 0.0007 0.0008 9.5402 56.0472 76.3999 94.0005 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 55.8918 76.3524 93.9819 153.3459 181.4816 201.7604 204.7793 219.5688 222.3974 324.7450 335.1199 338.8599 380.6521 384.6865 398.3588 431.2900 471.7698 522.5142 541.7321 550.4689 578.0876 602.0533 607.2537 638.9498 663.1805 724.6887 762.2691 766.4853 822.4954 832.5478 846.8969 888.5929 948.0757 973.4940 975.8794 1001.7267 1034.4080 1043.4957 1046.2129 1086.6802 1099.8803 1147.6828 1174.8185 1202.8749 1242.3925 1271.4007 1293.0603 1334.5725 1342.0850 1378.1514 1386.8425 1397.6906 1414.6563 1447.3319 1448.4432 1465.2118 1471.1734 1472.1631 1485.6012 1486.5884 1554.7548 1580.5594 1598.1568 1604.2887 1625.5726 2986.2671 2989.0775 3040.9940 3065.7055 3081.1324 3094.7926 3114.2015 3123.6635 3129.1592 3146.5950 3175.3022 3527.9817 3694.8640 3.5628 3.3028 4.0260 4.4193 2.8379 1.4703 1.5678 2.3180 1.7943 3.1660 3.2977 4.1939 1.3098 2.8231 3.7782 5.3064 4.0735 3.7452 7.5789 3.4462 5.0407 1.3011 3.4194 3.7275 5.4475 6.8313 1.6561 1.3765 3.4028 3.0862 4.5753 1.4330 2.6250 1.3223 2.9317 1.9757 1.8215 1.8854 1.9591 2.0452 1.6965 2.1426 1.3305 3.0045 2.8152 3.0575 1.7432 2.0278 1.6976 1.7875 1.2190 1.2969 7.9279 2.4981 1.2011 1.0808 1.1503 1.0489 3.5699 1.0616 5.0872 1.7291 4.5320 7.2246 3.8009 1.0398 1.0361 1.0609 1.0967 1.0986 1.1007 1.1035 1.0873 1.0973 1.0930 1.0964 1.0460 1.1025 0.0066 0.0113 0.0210 0.0612 0.0551 0.0353 0.0387 0.0658 0.0523 0.1967 0.2182 0.2837 0.1118 0.2461 0.3533 0.5816 0.5342 0.6024 1.3105 0.6152 0.9925 0.2779 0.7429 0.8966 1.4116 2.1138 0.5670 0.4765 1.3563 1.2604 1.9335 0.6666 1.3901 0.7383 1.6450 1.1681 1.1483 1.2096 1.2634 1.4229 1.2092 1.6628 1.0820 2.5613 2.5602 2.9120 1.7172 2.1279 1.8016 2.0003 1.3814 1.4927 9.3479 3.0831 1.4847 1.3671 1.4669 1.3394 4.6421 1.3823 7.2453 2.5450 6.8199 10.9554 5.9176 5.4635 5.4539 5.7805 6.0728 6.1448 6.2116 6.3057 6.2505 6.3301 6.3763 6.5128 7.6705 8.8678 1.8001 2.3693 2.1512 1.4730 1.8300 1.3278 0.5067 3.7442 0.8165 23.2482 3.8860 4.8038 149.5229 8.2096 18.4745 0.2957 4.8897 2.2213 0.6933 14.7728 1.7859 79.5628 7.1857 5.4845 11.6561 5.9413 70.4355 7.0384 18.9559 8.3398 2.9155 0.0395 1.4886 2.0478 0.8361 0.1275 14.5678 10.1082 15.9868 7.1596 51.1992 20.9464 5.7789 34.7765 7.2495 19.9320 20.0045 13.4604 53.4739 56.4366 31.0616 28.5595 109.7985 3.6178 54.5141 15.5189 9.5866 14.6456 45.4069 14.0874 121.8590 20.7818 110.3279 495.3009 76.0416 25.8846 27.4585 23.8247 15.0910 35.6959 13.3101 20.5605 16.0309 8.1636 24.4045 10.8450 62.3136 46.8534 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.03 -0.11 -0.01 -0.03 -0.04 -0.02 -0.01 -0.06 -0.04 0.00 0.17 0.00 -0.01 -0.08 -0.02 -0.03 0.12 -0.01 -0.01 -0.02 -0.01 -0.02 -0.07 0.01 -0.02 -0.09 -0.02 0.00 0.08 0.01 0.00 -0.08 0.12 0.17 0.22 -0.02 -0.03 -0.15 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