Gaussian 09 GINC-KIMIK2073 CBGUSER 000256828 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:6,7,5,8,3,4,9,2,1/CRV:7.3,8.2/rA:20ON2CCCCCCC3HHHHHHHHHHH/rB:s1;;;s3s4;s3;s4s6;s3;s2s4s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14836.inp" -scrdir="/scratch/" chk=000256828.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 000256828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 2 20 9 5 6 8 10 5 7 9 11 12 13 7 14 15 16 17 9 18 19 1.3993 1.0117 1.2921 1.5592 1.5558 1.5565 1.0945 1.5578 1.5567 1.5346 1.0961 1.0962 1.0965 1.5542 1.0992 1.0999 1.0998 1.1003 1.5203 1.1032 1.1021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 3 3 3 7 7 14 4 4 4 6 6 16 3 3 3 9 9 18 2 2 4 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 20 9 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 4 8 8 102.3393 113.4832 101.5023 101.3963 116.0356 107.8781 114.3971 114.1131 101.8571 100.2077 116.7292 105.8999 114.9398 115.2575 94.1604 113.7839 113.9599 113.389 113.8305 107.5126 103.5093 112.0346 111.1108 111.9499 111.4958 106.8379 103.5517 110.8316 111.7568 111.719 112.1201 106.9478 102.0057 112.2806 113.2295 111.2109 111.7734 106.4596 121.7351 131.6901 106.5746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 20 1 1 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 7 7 11 11 3 3 3 14 14 14 15 15 15 3 3 18 18 19 19 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 2 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 4 8 4 12 13 4 12 13 4 12 13 7 14 15 7 14 15 7 14 15 9 18 19 9 18 19 9 18 19 3 12 13 3 12 13 3 12 13 6 16 17 6 16 17 6 16 17 2 8 2 8 2 8 4 16 17 4 16 17 4 16 17 2 4 2 4 2 4 179.7654 179.7403 -0.4302 55.3226 -62.5183 173.7226 -55.8147 -173.6556 62.5853 179.9709 62.13 -61.6291 -35.8453 -156.6399 83.9385 70.2667 -50.5279 -169.9495 -161.5876 77.6178 -41.8038 36.0728 -83.0623 156.3353 -70.1133 170.7515 50.1492 161.5786 42.4435 -78.1589 -54.7192 63.446 -173.225 54.0792 172.2444 -64.4266 179.2559 -62.5789 60.7501 34.1995 -85.7336 155.0792 -70.1651 169.9018 50.7146 161.3907 41.4576 -77.7297 145.7332 -34.1339 -108.6992 71.4337 19.557 -160.3101 1.025 120.3506 -119.6088 121.8769 -118.7975 1.2432 -118.4951 0.8305 120.8711 179.0635 -1.0878 -61.0476 118.8011 57.7878 -122.3635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2870 LenP2D= 10683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.92D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.00644 0.01084 0.01432 0.01552 0.02220 0.02767 0.03519 0.03692 0.04040 0.04243 0.04322 0.05092 0.05101 0.05169 0.05522 0.05655 0.05788 0.06398 0.06779 0.06936 0.07250 0.07328 0.07872 0.08054 0.09231 0.10021 0.11161 0.11891 0.14331 0.17499 0.20880 0.21719 0.23259 0.23467 0.25299 0.25474 0.25797 0.27561 0.28097 0.29506 0.33359 0.33503 0.33648 0.33706 0.33717 0.33862 0.34102 0.34115 0.34252 0.34998 0.42882 0.48956 0.69779 RFO step: Lambda=-5.21675565D-07. 1 2 3 0.00077195 0.00000114 0.00000000 0.00000071 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.81423 1.87436 2.46895 2.94914 2.95126 2.94586 2.08153 2.95297 2.96446 2.87941 2.07714 2.08726 2.08661 2.97651 2.08738 2.08788 2.08850 2.08431 2.88811 2.09247 2.08766 1.77318 1.90811 1.77304 1.77000 2.02729 1.89000 1.99212 1.98666 1.76213 1.74813 2.06007 1.86037 2.00056 1.99908 1.64978 1.97632 1.97847 1.96336 1.97797 1.90848 1.80278 1.94871 1.93445 1.96131 1.94051 1.87696 1.80213 1.91330 1.95060 1.94363 1.97136 1.88257 1.76775 1.96027 1.99360 1.91988 1.95599 1.86666 2.13533 2.27131 1.87654 3.12581 3.12839 -0.01809 0.97296 -1.06641 3.02953 -0.97491 -3.01428 1.08166 -3.13803 1.10579 -1.08145 -0.60403 -2.71539 1.47563 1.25111 -0.86025 -2.95242 -2.79970 1.37212 -0.72004 0.64009 -1.40748 2.74598 -1.21716 3.01845 0.88873 2.83054 0.78296 -1.34676 -0.97784 1.07217 -3.03483 0.92947 2.97949 -1.12751 3.11096 -1.12221 1.05398 0.62676 -1.44616 2.75071 -1.19177 3.01849 0.93218 2.86043 0.78751 -1.29880 2.56428 -0.57340 -1.89028 1.25523 0.34158 -2.79610 -0.01494 2.03680 -2.12485 2.08785 -2.14360 -0.02206 -2.09041 -0.03866 2.08287 3.10798 -0.03794 -1.09842 2.03885 0.97575 -2.17017 0.00007 -0.00019 0.00017 -0.00003 0.00000 0.00003 0.00004 0.00000 -0.00004 0.00003 0.00002 0.00006 0.00006 -0.00001 0.00004 0.00004 0.00003 0.00006 -0.00003 0.00001 0.00003 0.00013 0.00032 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 -0.00005 0.00013 0.00009 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00005 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00002 -0.00002 -0.00010 -0.00003 0.00033 -0.00004 -0.00001 0.00006 0.00008 0.00018 -0.00006 -0.00034 0.00007 0.00000 -0.00003 0.00034 -0.00005 0.00003 0.00000 -0.00003 0.00013 0.00000 -0.00005 0.00044 0.00026 -0.00014 -0.00013 0.00010 0.00013 -0.00007 0.00008 -0.00016 0.00016 0.00031 -0.00019 -0.00005 -0.00008 0.00013 -0.00023 -0.00012 -0.00002 -0.00006 0.00026 0.00009 -0.00001 -0.00015 0.00003 -0.00011 0.00015 -0.00007 -0.00021 -0.00006 0.00001 0.00010 0.00022 -0.00008 0.00004 -0.00003 -0.00001 -0.00002 0.00008 0.00017 -0.00035 0.00017 -0.00177 0.00195 0.00039 0.00003 0.00005 -0.00001 -0.00002 0.00000 -0.00006 -0.00009 -0.00007 -0.00013 0.00017 0.00009 0.00001 0.00001 -0.00007 -0.00015 0.00018 0.00010 0.00002 0.00057 0.00060 0.00048 0.00073 0.00077 0.00064 0.00065 0.00069 0.00057 -0.00024 -0.00044 -0.00016 -0.00045 -0.00064 -0.00036 -0.00024 -0.00044 -0.00016 0.00020 0.00033 0.00024 0.00014 0.00027 0.00017 0.00044 0.00057 0.00048 -0.00035 0.00090 -0.00052 0.00073 -0.00081 0.00044 -0.00025 -0.00053 -0.00018 -0.00020 -0.00048 -0.00013 -0.00007 -0.00035 0.00001 0.00050 -0.00088 0.00050 -0.00088 0.00059 -0.00079 -0.00008 -0.00031 -0.00022 -0.00009 0.00014 -0.00001 -0.00002 -0.00020 -0.00007 0.00047 -0.00006 0.00013 0.00019 -0.00044 0.00015 0.00006 0.00006 0.00018 -0.00030 0.00001 0.00014 -0.00001 0.00057 0.00006 0.00014 -0.00012 0.00009 0.00015 -0.00027 0.00023 0.00027 -0.00033 -0.00010 0.00016 -0.00018 -0.00029 0.00017 0.00010 0.00019 0.00011 -0.00026 -0.00003 0.00015 -0.00003 0.00008 0.00003 -0.00019 -0.00010 0.00028 0.00012 0.00005 0.00001 -0.00033 0.00005 0.00014 -0.00001 0.00006 -0.00008 -0.00015 -0.00027 0.00055 -0.00029 -0.00005 0.00098 0.00073 0.00004 -0.00008 0.00005 -0.00011 -0.00023 -0.00010 0.00020 0.00008 0.00020 -0.00020 -0.00036 -0.00020 0.00000 -0.00015 0.00001 -0.00018 -0.00033 -0.00017 0.00032 0.00016 0.00026 0.00018 0.00001 0.00011 0.00012 -0.00005 0.00005 -0.00006 0.00005 -0.00005 -0.00003 0.00008 -0.00003 -0.00024 -0.00013 -0.00024 0.00005 -0.00009 0.00006 -0.00030 -0.00044 -0.00029 -0.00010 -0.00024 -0.00009 -0.00009 0.00011 0.00024 0.00043 0.00023 0.00043 0.00012 0.00042 0.00004 0.00033 0.00062 0.00024 0.00016 0.00045 0.00007 -0.00005 -0.00027 0.00016 -0.00006 -0.00003 -0.00026 -0.00018 -0.00035 0.00011 -0.00014 0.00013 0.00005 0.00006 -0.00002 -0.00013 0.00013 0.00001 0.00013 0.00016 -0.00010 0.00010 0.00009 0.00006 0.00015 -0.00017 0.00001 0.00009 0.00044 0.00083 -0.00008 0.00001 -0.00002 0.00021 0.00008 -0.00019 0.00007 0.00044 -0.00002 -0.00030 0.00011 -0.00026 -0.00016 -0.00006 -0.00002 0.00018 0.00005 -0.00001 0.00005 0.00014 -0.00018 0.00011 -0.00009 -0.00004 -0.00017 0.00007 0.00005 0.00006 0.00011 -0.00011 -0.00002 0.00017 -0.00004 0.00005 -0.00009 -0.00007 -0.00009 0.00021 -0.00012 -0.00183 0.00293 0.00112 0.00007 -0.00003 0.00004 -0.00013 -0.00024 -0.00017 0.00010 0.00000 0.00007 -0.00003 -0.00027 -0.00019 0.00002 -0.00022 -0.00014 0.00000 -0.00023 -0.00015 0.00089 0.00076 0.00074 0.00090 0.00078 0.00076 0.00076 0.00064 0.00062 -0.00030 -0.00039 -0.00021 -0.00048 -0.00057 -0.00039 -0.00048 -0.00057 -0.00040 0.00025 0.00024 0.00030 -0.00017 -0.00018 -0.00012 0.00034 0.00033 0.00039 -0.00044 0.00101 -0.00029 0.00116 -0.00057 0.00087 -0.00013 -0.00012 -0.00014 0.00013 0.00014 0.00012 0.00009 0.00010 0.00008 0.00045 -0.00115 0.00066 -0.00094 0.00055 -0.00105 2.81405 1.87401 2.46905 2.94900 2.95139 2.94591 2.08159 2.95295 2.96433 2.87954 2.07715 2.08738 2.08677 2.97642 2.08748 2.08798 2.08856 2.08446 2.88794 2.09248 2.08775 1.77361 1.90894 1.77296 1.77001 2.02727 1.89022 1.99220 1.98647 1.76220 1.74857 2.06005 1.86007 2.00067 1.99882 1.64962 1.97626 1.97845 1.96354 1.97802 1.90848 1.80283 1.94885 1.93427 1.96142 1.94043 1.87692 1.80196 1.91337 1.95065 1.94369 1.97147 1.88246 1.76773 1.96045 1.99356 1.91993 1.95589 1.86659 2.13523 2.27152 1.87642 3.12398 3.13132 -0.01696 0.97303 -1.06644 3.02957 -0.97505 -3.01452 1.08149 -3.13792 1.10580 -1.08138 -0.60406 -2.71566 1.47544 1.25113 -0.86047 -2.95256 -2.79970 1.37189 -0.72020 0.64098 -1.40672 2.74672 -1.21626 3.01923 0.88949 2.83130 0.78360 -1.34614 -0.97814 1.07178 -3.03504 0.92899 2.97892 -1.12790 3.11048 -1.12278 1.05358 0.62700 -1.44592 2.75101 -1.19194 3.01832 0.93207 2.86077 0.78784 -1.29841 2.56384 -0.57239 -1.89057 1.25639 0.34100 -2.79523 -0.01507 2.03668 -2.12499 2.08798 -2.14346 -0.02194 -2.09032 -0.03856 2.08295 3.10843 -0.03909 -1.09776 2.03791 0.97631 -2.17121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000045 0.004866 0.000772 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.392001e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 2 20 9 5 6 8 10 5 7 9 11 12 13 7 14 15 16 17 9 18 19 1.4892 0.9919 1.3065 1.5606 1.5617 1.5589 1.1015 1.5626 1.5687 1.5237 1.0992 1.1045 1.1042 1.5751 1.1046 1.1049 1.1052 1.103 1.5283 1.1073 1.1047 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 2 1 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 12 3 3 3 7 7 14 4 4 4 6 6 16 3 3 3 9 9 18 2 2 4 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 20 9 6 8 10 8 10 10 7 9 11 9 11 11 4 12 13 12 13 13 7 14 15 14 15 15 6 16 17 16 17 17 9 18 19 18 19 19 4 8 8 101.5956 109.3264 101.5879 101.4136 116.1553 108.2892 114.1401 113.827 100.9624 100.1607 118.0332 106.5915 114.6237 114.5389 94.5254 113.2347 113.358 112.4925 113.3291 109.3481 103.2914 111.6528 110.8359 112.3749 111.1832 107.542 103.2546 109.6239 111.7609 111.3616 112.9508 107.8635 101.2848 112.3155 114.225 110.001 112.0697 106.9515 122.3452 130.1368 107.5175 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 20 1 1 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 6 6 6 10 10 10 7 7 7 9 9 9 11 11 11 5 5 5 9 9 9 11 11 11 5 5 7 7 11 11 3 3 3 14 14 14 15 15 15 3 3 18 18 19 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 2 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 4 8 4 12 13 4 12 13 4 12 13 7 14 15 7 14 15 7 14 15 9 18 19 9 18 19 9 18 19 3 12 13 3 12 13 3 12 13 6 16 17 6 16 17 6 16 17 2 8 2 8 2 8 4 16 17 4 16 17 4 16 17 2 4 2 4 2 179.0955 179.2434 -1.0363 55.7463 -61.1007 173.5792 -55.8585 -172.7055 61.9744 -179.7956 63.3574 -61.9628 -34.6083 -155.5804 84.5474 71.6833 -49.2888 -169.161 -160.411 78.6169 -41.2553 36.6744 -80.6429 157.333 -69.7381 172.9446 50.9205 162.1779 44.8606 -77.1635 -56.0263 61.4309 -173.8828 53.2547 170.7119 -64.6018 178.245 -64.2978 60.3884 35.9105 -82.8589 157.6043 -68.2837 172.947 53.4102 163.8905 45.1211 -74.4157 146.9222 -32.8535 -108.305 71.9193 19.5708 -160.2049 -0.8561 116.7001 -121.7447 119.6249 -122.819 -1.2638 -119.7714 -2.2152 119.3399 178.0739 -2.1739 -62.9349 116.8173 55.9065 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 114.081 AuxInfo=1/0/N:6,7,5,8,3,4,9,2,1/CRV:7.3,8.2/rA:20ON2CCCCCCC3HHHHHHHHHHH/rB:s1;;;s3s4;s3;s4s6;s3;s2s4s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.399272 0.000000 4.311950 3.673553 0.000000 3.709404 2.471963 2.282580 0.000000 4.523218 3.541849 1.559166 1.557803 0.000000 4.849507 4.073088 1.555782 2.443937 2.412233 0.000000 4.483141 3.387863 2.442484 1.556725 2.417997 1.554208 0.000000 2.864691 2.567857 1.556479 2.448959 2.410949 2.515925 2.951346 0.000000 2.251323 1.292118 2.391302 1.534615 2.372576 2.903399 2.467265 1.520290 0.000000 5.093300 4.627442 1.094494 3.327256 2.264283 2.241668 3.428852 2.238858 3.377841 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3.438174 2.218342 4.359312 0.000000 5.601894 4.537563 2.239540 2.232137 1.104529 2.684452 2.669186 3.428416 3.375263 2.695832 2.717148 0.000000 4.527256 3.678562 2.240798 2.242249 1.104185 3.434571 3.433229 2.688611 2.668346 2.689406 2.707399 1.802037 0.000000 4.748522 4.273552 2.220854 3.234814 3.385365 1.104592 2.241801 2.703110 3.254768 2.740877 4.240025 3.772196 4.313537 0.000000 5.910472 5.128652 2.210710 3.225319 2.871985 1.104861 2.226964 3.497444 3.923386 2.510190 4.109390 2.713328 3.901820 1.782280 0.000000 5.548764 4.322758 3.199309 2.201560 2.836298 2.229477 1.105189 3.996414 3.445855 4.061440 2.522693 2.656151 3.867135 2.998905 2.377249 0.000000 4.314179 3.277090 3.248959 2.227189 3.388739 2.247750 1.102971 3.368267 2.686943 4.255061 2.725803 3.756074 4.321881 2.425788 2.983222 1.784891 0.000000 2.854113 2.948377 2.228688 3.186641 2.848784 3.515839 3.998118 1.107288 2.172441 2.545313 4.026660 3.889475 2.685659 3.723163 4.378612 4.947337 4.427971 0.000000 2.776537 2.942616 2.250299 3.256952 3.403890 2.755301 3.386396 1.104741 2.196586 2.759862 4.239878 4.336875 3.782831 2.462763 3.746738 4.456885 3.488551 1.777599 0.000000 0.991867 1.948179 5.202960 4.414839 5.337862 5.678738 5.214005 3.768713 3.059106 6.002578 4.613540 6.380630 5.288011 5.602494 6.774555 6.179728 4.882649 3.799037 3.738799 0.000000 3.1788825 1.2430836 1.1598263 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 2926 NPrTT= 14757 LenC2= 2870 LenP2D= 10671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.98D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.555343681577 -402.586725896960 -0.031382215383 -402.704817841112 -0.118091944152 -402.704225036225 0.000592804887 -402.726482213142 -0.022257176918 -402.727067952300 -0.000585739157 -402.727109558045 -0.000041605745 -402.727114562414 -0.000005004369 -402.727160923533 -0.000046361119 -402.727161003621 -0.000000080088 -402.727160973096 0.000000030525 -402.727161051798 -0.000000078702 -402.727161055878 -0.000000004080 -402.727161056009 -0.000000000131 -402.727161056034 -0.000000000025 -402.727161056040 -0.000000000006 -402.727161056 16 4.009815259473e+02 -1.870398339862e+03 6.009731400241e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21058641. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.69677244e-01 1.11070602e-01 7.06534751e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.043145137 0.016096667 0.011691151 0.016187755 -0.035487565 -0.011756395 -0.001257203 -0.002237536 -0.001476749 -0.005557141 0.001374396 -0.002937807 -0.000352098 0.000834599 0.003793157 0.003090971 0.005620562 0.001700596 -0.000210146 -0.006547289 0.002457074 -0.001249093 0.005333239 0.002231015 0.018785022 -0.001138981 -0.005596373 0.001649412 0.004250499 -0.000230710 -0.002619436 -0.001915061 0.000325894 0.005916718 -0.002498925 0.001372669 -0.004743574 0.002225561 -0.002946500 -0.001364161 0.002478696 0.002796976 0.003453333 0.000230984 -0.001170852 0.002742801 -0.002053946 -0.001942444 -0.002005326 -0.001496874 0.000736614 -0.001299591 0.001086631 -0.002406888 -0.000650068 0.001222324 0.002431359 0.012626961 0.012622020 0.000928212 0.043145137 0.009123325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -402.732465561780 -402.732476061792 -0.000010500012 -402.732474424302 0.000001637490 -402.732476395282 -0.000001970980 -402.732476439596 -0.000000044313 -402.732476443532 -0.000000003936 -402.732476444250 -0.000000000718 -402.732476444258 -0.000000000007 -402.732476444267 -0.000000000009 -402.732476444 9 4.007226135338e+02 -1.864999514480e+03 5.984372383153e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21058418. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 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= 6328 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 O O O O O O O O O O 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 -18.782568 -14.033357 -9.932110 -9.911028 -9.906425 -9.899231 -9.896514 -9.896413 -9.893673 -0.956619 -0.813648 -0.761214 -0.667545 -0.645105 -0.611559 -0.530918 -0.497164 -0.466100 -0.462163 -0.423243 -0.409900 -0.396177 -0.359427 -0.353811 -0.337159 -0.317924 -0.310993 -0.303953 -0.299351 -0.292332 -0.280225 -0.271154 -0.217346 -0.201402 -0.027102 0.022695 0.077842 0.082103 0.103887 0.112189 0.117162 0.126108 0.130055 0.143275 0.152096 0.165295 0.171843 0.173950 0.197548 0.207281 0.214660 0.226179 0.242767 0.247473 0.263184 0.286830 0.289718 0.300207 0.307401 0.323402 0.367159 0.383986 0.396193 0.399467 0.412864 0.430088 0.432876 0.437783 0.447684 0.459872 0.481087 0.501146 0.516442 0.531431 0.546694 0.591099 0.602198 0.620681 0.639184 0.667646 0.688680 0.779476 0.793889 0.875965 0.894470 0.928126 0.969515 1.007864 1.012733 1.057138 1.089234 1.107426 1.125176 1.160613 1.179851 1.196134 1.227706 1.248678 1.329605 1.351701 1.427966 1.486839 1.579206 22.447275 22.572827 22.606476 22.614670 22.655739 22.668391 22.671790 31.510315 41.449172 29.118948 22.047911 15.953615 15.957754 15.959064 15.956464 15.957227 15.958327 15.958350 2.475307 1.592980 1.925863 1.418578 1.465442 1.524850 1.439331 1.362192 1.147427 1.623347 1.148565 1.007761 1.659355 1.550047 1.201671 1.322178 1.479514 1.222244 1.321535 1.357024 1.382374 1.396839 1.320499 2.086215 2.062508 1.892590 2.639435 1.611484 1.072299 1.248779 1.140369 1.106170 1.153912 1.317569 1.236425 1.203871 1.427938 1.286752 1.379791 1.195253 1.398872 1.397789 1.306476 1.321174 1.652133 1.575808 1.583016 1.267809 1.236425 1.148257 1.341506 1.448321 1.439609 1.880983 1.706973 2.584896 1.856178 2.463537 2.142798 2.592823 2.421432 2.331988 1.635780 1.972347 2.678700 1.710444 1.674704 2.233141 2.005932 1.710004 2.112968 2.374193 2.325172 2.585020 3.224578 3.048330 2.949908 3.023810 3.108363 3.212133 3.113532 2.635807 2.795017 2.671702 2.710580 2.754441 2.704597 2.741128 2.710295 2.980497 3.191951 2.858330 3.673191 4.699085 57.420412 57.418411 57.413741 57.414433 57.383327 57.374519 57.366701 80.062895 105.852936 4.007226135338D+02 PT427.500S 2018-02-23T16:45:16.000+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 O N C C C C C C C H H H H H H H H H H H -0.422369 -0.040404 -0.146692 -0.255148 -0.493304 -0.466932 -0.468926 -0.519376 0.078620 0.237677 0.265015 0.226712 0.238649 0.213949 0.230442 0.237577 0.231506 0.250595 0.230708 0.371704 0.00000 -9.89923 -9.89651 -9.89641 -9.89367 -0.95662 -0.81365 -0.76121 -0.66754 -0.64511 -0.61156 -0.53092 -0.49716 -0.46610 -0.46216 -0.42324 -0.40990 -0.39618 -0.35943 -0.35381 -0.33716 -0.31792 -0.31099 -0.30395 -0.29935 -0.29233 -0.28022 -0.27115 -0.21735 -0.20140 -0.02710 0.02270 0.07784 0.08210 0.10389 0.11219 0.11716 0.12611 0.13005 0.14328 0.15210 0.16530 0.17184 0.17395 0.19755 0.20728 0.21466 0.22618 0.24277 0.24747 0.26318 0.28683 0.28972 0.30021 0.30740 0.32340 0.36716 0.38399 0.39619 0.39947 0.41286 0.43009 0.43288 0.43778 0.44768 0.45987 0.48109 0.50115 0.51644 0.53143 0.54669 0.59110 0.60220 0.62068 0.63918 0.66765 0.68868 0.77948 0.79389 0.87596 0.89447 0.92813 0.96951 1.00786 1.01273 1.05714 1.08923 1.10743 1.12518 1.16061 1.17985 1.19613 1.22771 1.24868 1.32961 1.35170 1.42797 1.48684 1.57921 22.44727 22.57283 22.60648 22.61467 22.65574 22.66839 22.67179 31.51032 41.44917 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 O|O|O|O|O|O|O|O|O|O|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 -18.78257 -14.03336 -9.93211 -9.91103 -9.90643 -9.89923 -9.89651 -9.89641 -9.89367 -0.95662 -0.81365 -0.76121 -0.66754 -0.64511 -0.61156 -0.53092 -0.49716 -0.46610 -0.46216 -0.42324 -0.40990 -0.39618 -0.35943 -0.35381 -0.33716 -0.31792 -0.31099 -0.30395 -0.29935 -0.29233 -0.28022 -0.27115 -0.21735 -0.20140 -0.02710 0.02270 0.07784 0.08210 0.10389 0.11219 0.11716 0.12611 0.13005 0.14328 0.15210 0.16530 0.17184 0.17395 0.19755 0.20728 0.21466 0.22618 0.24277 0.24747 0.26318 0.28683 0.28972 0.30021 0.30740 0.32340 0.36716 0.38399 0.39619 0.39947 0.41286 0.43009 0.43288 0.43778 0.44768 0.45987 0.48109 0.50115 0.51644 0.53143 0.54669 0.59110 0.60220 0.62068 0.63918 0.66765 0.68868 0.77948 0.79389 0.87596 0.89447 0.92813 0.96951 1.00786 1.01273 1.05714 1.08923 1.10743 1.12518 1.16061 1.17985 1.19613 1.22771 1.24868 1.32961 1.35170 1.42797 1.48684 1.57921 22.44727 22.57283 22.60648 22.61467 22.65574 22.66839 22.67179 31.51032 41.44917 0.58057 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11492 0.04147 0.04903 -0.00232 0.01070 0.01193 0.00769 0.00412 -0.00133 0.00150 -0.00034 0.00979 -0.03748 -0.03279 -0.01175 0.01644 0.00243 -0.00166 -0.01564 -0.01287 -0.00774 -0.00308 0.00094 0.00951 -0.00024 0.00067 -0.05443 0.02054 -0.00422 0.00249 -0.00041 -0.00104 -0.00323 -0.00259 0.00361 0.00423 -0.00272 -0.00004 0.00214 0.00003 -0.00965 0.00175 0.00329 0.00260 0.00502 0.00227 -0.00011 0.00029 0.00037 0.00696 0.00801 0.00134 0.00024 -0.00193 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-0.17166 0.01952 -0.14020 -0.01038 -0.20859 -0.07571 0.16110 0.07845 -0.16610 -0.02710 -0.08715 0.66842 0.18757 1.88022 -0.37259 -0.33950 0.01773 -0.14764 -0.01913 -0.10799 0.19268 -0.16248 -0.38630 0.00542 -0.09011 -0.03509 0.03651 0.15638 -0.16448 0.04428 -0.01996 0.22826 -0.03635 -0.02821 0.00269 0.01209 0.00392 -0.01026 -0.00947 -0.00150 0.01693 -0.05117 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 C 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 C 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13254 0.85925 0.96397 0.93966 0.96611 1.09211 1.31160 0.24176 0.39240 0.54479 1.16026 0.82973 0.93065 0.81130 0.88341 0.97968 0.88587 0.09639 0.21482 0.27256 1.17438 0.81414 0.72497 0.57758 0.85624 0.89878 0.84083 0.05669 0.17781 0.02334 1.17436 0.81407 0.72677 0.62212 0.84776 0.90442 0.85978 0.04142 0.17517 0.09726 1.17434 0.81419 0.72441 0.63865 0.90565 0.84851 0.88985 0.23835 0.11176 0.14318 1.17433 0.81425 0.72354 0.63135 0.91158 0.84160 0.89123 0.21911 0.09287 0.15718 1.17434 0.81423 0.72436 0.63350 0.89186 0.87428 0.87368 0.19618 0.13787 0.14301 1.17427 0.81419 0.72583 0.64082 0.86751 0.87202 0.93388 0.08813 0.13284 0.25958 1.17449 0.81393 0.77163 0.36023 0.88083 0.88880 0.76071 -0.04311 0.08719 0.18776 0.51839 0.24702 0.51549 0.21922 0.51462 0.26069 0.51451 0.24766 0.51551 0.27127 0.51621 0.25752 0.51562 0.24996 0.51508 0.25348 0.50751 0.24030 0.50898 0.25453 0.48745 0.15149 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C H H H H H H H H H H H -0.444185 -0.064667 -0.144758 -0.263109 -0.488900 -0.457040 -0.463306 -0.509053 0.117545 0.234597 0.265295 0.224689 0.237830 0.213216 0.226264 0.234416 0.231435 0.252184 0.236492 0.361055 0.00000 5.39811867e-01 1.22019254e-01 -2.79637571e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3721 0.3101 -0.0711 1.4085 -49.6251 -54.8517 -53.9255 0.1946 -0.9001 -0.5191 3.1757 -2.0509 -1.1247 0.1946 -0.9001 -0.5191 -41.5667 0.6145 -1.6971 3.2444 -7.9861 2.4951 -2.8955 0.1771 -2.0236 2.5065 -675.8823 -325.0993 -247.1665 27.5905 -24.4767 -7.6230 1.2439 -1.2888 0.8037 -216.8901 -198.6316 -94.0706 -5.7372 -1.1205 -0.5581 0 -402.7324764 3.279E-9 7.345E-5 2.361027,-1.5248255,-0.8362015,0.1446432,-0.6691734,-0.3859084 C01 [X(C7H11N1O1)] 0.5398119 0.1220193 -0.0279638 @ -0.000302991 -0.000207694 -0.000043856 -0.000016149 0.000047413 0.000137352 0.000009908 -0.000051681 -0.000019386 0.000075692 0.000089632 -0.000099853 0.000024032 -0.000035269 0.000078796 -0.000045206 -0.000053332 -0.000034470 -0.000029596 0.000065036 -0.000046143 0.000020205 -0.000040601 -0.000091402 0.000153557 -0.000027293 0.000124496 -0.000007588 0.000046478 -0.000007894 -0.000043627 -0.000003133 -0.000010564 0.000054722 0.000015182 -0.000015697 -0.000044109 0.000033085 -0.000051481 0.000011030 0.000018000 0.000032290 0.000047845 0.000007820 -0.000030074 0.000015718 -0.000024954 -0.000020151 -0.000017310 -0.000045685 0.000032942 -0.000025671 0.000003914 0.000015415 -0.000011221 0.000006883 0.000036416 0.000130758 0.000156201 0.000013264 114.081 AuxInfo=1/0/N:6,7,5,8,3,4,9,2,1/CRV:7.3,8.2/rA:20ON2CCCCCCC3HHHHHHHHHHH/rB:s1;;;s3s4;s3;s4s6;s3;s2s4s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000256828 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:6,7,5,8,3,4,9,2,1/CRV:7.3,8.2/rA:20ON2CCCCCCC3HHHHHHHHHHH/rB:s1;;;s3s4;s3;s4s6;s3;s2s4s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15281.inp" -scrdir="/scratch/" chk=000256828-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 000256828 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 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 (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| 0.000303 0.000075 0.005605 0.001470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.279082e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 463.1071923510 112 260 112 34 34 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:6,7,5,8,3,4,9,2,1/CRV:7.3,8.2/rA:20ON2CCCCCCC3HHHHHHHHHHH/rB:s1;;;s3s4;s3;s4s6;s3;s2s4s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.489227 0.000000 4.265428 3.680434 0.000000 3.753113 2.481705 2.293952 0.000000 4.534851 3.559695 1.560618 1.562644 0.000000 4.817654 4.080017 1.561738 2.464730 2.419444 0.000000 4.528851 3.413714 2.459890 1.568724 2.415591 1.575104 0.000000 2.794699 2.572356 1.558883 2.461575 2.414229 2.529257 2.989545 0.000000 2.283115 1.306510 2.387112 1.523716 2.367201 2.901578 2.479450 1.528319 0.000000 5.030780 4.640711 1.101498 3.345309 2.272517 2.249307 3.449781 2.242934 3.382386 0.000000 4.148808 2.704913 3.351049 1.099174 2.294460 3.463283 2.259636 3.438174 2.218342 4.359312 0.000000 5.601895 4.537562 2.239540 2.232137 1.104528 2.684452 2.669186 3.428416 3.375263 2.695831 2.717148 0.000000 4.527256 3.678562 2.240798 2.242249 1.104186 3.434572 3.433229 2.688611 2.668347 2.689406 2.707400 1.802036 0.000000 4.748522 4.273551 2.220854 3.234814 3.385365 1.104592 2.241801 2.703110 3.254768 2.740877 4.240025 3.772196 4.313538 0.000000 5.910472 5.128651 2.210710 3.225319 2.871985 1.104861 2.226965 3.497444 3.923386 2.510190 4.109390 2.713328 3.901820 1.782280 0.000000 5.548765 4.322758 3.199308 2.201560 2.836297 2.229476 1.105189 3.996414 3.445855 4.061439 2.522693 2.656151 3.867135 2.998905 2.377249 0.000000 4.314179 3.277090 3.248959 2.227189 3.388739 2.247750 1.102970 3.368267 2.686942 4.255061 2.725802 3.756074 4.321881 2.425788 2.983222 1.784891 0.000000 2.854113 2.948377 2.228688 3.186641 2.848785 3.515840 3.998118 1.107289 2.172441 2.545313 4.026660 3.889475 2.685659 3.723164 4.378612 4.947337 4.427972 0.000000 2.776537 2.942615 2.250299 3.256952 3.403890 2.755300 3.386396 1.104741 2.196586 2.759861 4.239877 4.336875 3.782830 2.462763 3.746738 4.456884 3.488551 1.777600 0.000000 0.991866 1.948179 5.202960 4.414839 5.337862 5.678738 5.214005 3.768713 3.059106 6.002578 4.613539 6.380629 5.288011 5.602494 6.774555 6.179728 4.882650 3.799037 3.738799 0.000000 C7H11NO 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 0 114.081 AuxInfo=1/0/N:6,7,5,8,3,4,9,2,1/CRV:7.3,8.2/rA:20ON2CCCCCCC3HHHHHHHHHHH/rB:s1;;;s3s4;s3;s4s6;s3;s2s4s8;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s1;/rC:;;;;;;;;;;;;;;;;;;;; 3.1788828 1.2430835 1.1598263 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= 2926 NPrTT= 14757 LenC2= 2870 LenP2D= 10671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.98D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 112 112 112 112 112 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -402.565683207399 -402.589531964046 -0.023848756647 -402.703211758300 -0.113679794254 -402.712148503431 -0.008936745131 -402.731628618381 -0.019480114950 -402.732199600332 -0.000570981951 -402.732286544674 -0.000086944342 -402.732293798089 -0.000007253415 -402.732470221417 -0.000176423328 -402.732470297660 -0.000000076243 -402.732470289992 0.000000007668 -402.732470364724 -0.000000074732 -402.732470372627 -0.000000007903 -402.732470372990 -0.000000000363 -402.732470373009 -0.000000000019 -402.732470373010 -0.000000000001 -402.732470373 16 4.007226339029e+02 -1.864999550572e+03 5.984372539453e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21058606. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 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= 6328 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21058458. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.21D-15 1.59D-09 XBig12= 1.44D+02 8.20D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.21D-15 1.59D-09 XBig12= 4.56D+01 2.43D+00. 60 vectors produced by pass 2 Test12= 4.21D-15 1.59D-09 XBig12= 1.26D-01 1.01D-01. 60 vectors produced by pass 3 Test12= 4.21D-15 1.59D-09 XBig12= 6.54D-05 1.24D-03. 30 vectors produced by pass 4 Test12= 4.21D-15 1.59D-09 XBig12= 2.81D-09 7.91D-06. 3 vectors produced by pass 5 Test12= 4.21D-15 1.59D-09 XBig12= 2.10D-13 5.42D-08. 1 vectors produced by pass 6 Test12= 4.21D-15 1.59D-09 XBig12= 1.43D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.027 -0.852 74.416 -2.459 -1.076 66.312 177.721 -3.300 125.536 -9.309 -3.897 107.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT470.300S 2018-02-23T16:47:19.000+01:00 -18.78257 -14.03336 -9.93211 -9.91103 -9.90642 -9.89923 -9.89651 -9.89641 -9.89367 -0.95662 -0.81365 -0.76121 -0.66754 -0.64511 -0.61156 -0.53092 -0.49716 -0.46610 -0.46216 -0.42324 -0.40990 -0.39618 -0.35943 -0.35381 -0.33716 -0.31792 -0.31099 -0.30395 -0.29935 -0.29233 -0.28022 -0.27115 -0.21735 -0.20140 -0.02710 0.02270 0.07784 0.08210 0.10389 0.11219 0.11716 0.12611 0.13005 0.14327 0.15209 0.16530 0.17184 0.17395 0.19755 0.20728 0.21466 0.22618 0.24277 0.24747 0.26319 0.28683 0.28972 0.30021 0.30740 0.32340 0.36716 0.38398 0.39619 0.39947 0.41286 0.43009 0.43288 0.43778 0.44768 0.45987 0.48109 0.50115 0.51644 0.53143 0.54670 0.59110 0.60220 0.62069 0.63918 0.66764 0.68868 0.77948 0.79390 0.87596 0.89447 0.92813 0.96951 1.00786 1.01273 1.05714 1.08923 1.10743 1.12518 1.16061 1.17985 1.19613 1.22771 1.24868 1.32961 1.35170 1.42797 1.48684 1.57921 22.44727 22.57283 22.60648 22.61467 22.65574 22.66839 22.67179 31.51031 41.44917 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 O N C C C C C C C H H H H H H H H H H H -0.444182 -0.064672 -0.144739 -0.263096 -0.488898 -0.457047 -0.463315 -0.509063 0.117549 0.234588 0.265290 0.224689 0.237828 0.213216 0.226267 0.234419 0.231433 0.252187 0.236492 0.361054 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.083129 -0.064672 0.089849 0.002194 -0.026380 -0.017565 0.002537 -0.020384 0.117549 0.00000 -5.39450739e-01 1.25001974e-01 2.07728326e-02 1.03027143e+02 -8.51897034e-01 7.44159737e+01 -2.45894638e+00 -1.07611569e+00 6.63121266e+01 -14.1212 0.0009 0.0009 0.0011 11.2198 23.2606 91.3575 185.5690 216.6403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 91.3407 185.5448 216.6333 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