Gaussian 09 GINC-KIMIK2131 CBGUSER 000066812 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.15149999999994 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,2,3,4,1/E:(2,3)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s7;s8s9;s8s10;s7;s11;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32117.inp" -scrdir="/scratch/" chk=000066812.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 13 2 3 4 8 23 9 19 20 10 21 22 9 10 13 11 12 11 12 14 15 16 17 18 1.6349 1.4555 1.4546 1.7463 0.986 1.4124 1.0122 1.0095 1.4127 1.0093 1.0122 1.3949 1.3949 1.4971 1.3949 1.3948 1.3949 1.3949 1.0872 1.0872 1.0943 1.0942 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 9 9 19 10 10 21 9 9 10 1 1 11 5 5 7 6 6 7 8 8 9 8 8 10 7 7 7 16 16 17 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 8 4 8 8 23 19 20 20 21 22 22 10 13 13 11 12 12 7 11 11 7 12 12 9 14 14 10 15 15 16 17 18 17 18 18 106.959 108.0844 105.2102 120.6739 107.9866 106.9368 115.3861 119.0147 121.6614 118.4759 121.617 118.9859 118.4761 120.0024 120.017 119.9806 120.0221 119.9774 120.0004 120.8658 119.1398 119.9944 120.8866 119.1143 119.9991 120.0031 120.5509 119.4442 120.0006 120.5023 119.4955 112.5323 112.5392 110.1624 103.5436 108.9029 108.9002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 2 3 3 4 4 19 19 20 20 21 21 22 22 10 10 13 13 9 9 13 13 9 9 9 10 10 10 1 1 12 12 1 1 11 11 5 5 7 7 6 6 7 7 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 23 23 23 11 12 11 12 11 12 7 11 7 11 7 12 7 12 5 11 5 11 6 12 6 12 16 17 18 16 17 18 9 14 9 14 10 15 10 15 8 14 8 14 8 15 8 15 -52.821 175.8302 61.8536 90.0038 -90.0972 -156.0375 23.8615 -24.772 155.1271 -179.5934 0.3627 -10.2998 169.6563 10.6098 -169.4585 179.4572 -0.6112 179.9699 0.0141 -0.0362 -179.9919 179.9264 -0.0046 -0.0676 -179.9986 -148.2263 -31.6949 90.0401 31.7677 148.2991 -89.966 179.9131 -0.5709 0.0141 179.5301 -179.9037 0.5505 -0.0046 -179.5504 -179.9754 0.5033 -0.0189 -179.5402 -179.9324 -0.382 -0.0001 179.5502 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 138 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4843 LenP2D= 16320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.32D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00249 0.00831 0.01497 0.01516 0.01557 0.01560 0.01641 0.01785 0.02041 0.02094 0.02115 0.02163 0.02172 0.02249 0.02302 0.06996 0.07212 0.08772 0.09743 0.11254 0.15614 0.15919 0.15999 0.16000 0.16001 0.16006 0.16015 0.16085 0.16115 0.16600 0.17328 0.19274 0.22424 0.23519 0.24840 0.24996 0.25060 0.25723 0.27459 0.28392 0.31752 0.33174 0.34318 0.34396 0.34590 0.35135 0.35547 0.42479 0.43053 0.43687 0.43853 0.45605 0.45618 0.46092 0.46121 0.46317 0.46534 0.48347 0.50037 0.51643 0.65577 0.82672 RFO step: Lambda=-1.53128556D-07. 1 2 3 0.00136809 0.00000129 0.00000000 0.00000122 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.52215 3.05924 3.06059 3.52742 1.89292 2.63758 1.91930 1.91651 2.63766 1.91644 1.91926 2.70351 2.70337 2.86842 2.63782 2.63789 2.69403 2.69445 2.06729 2.06731 2.08906 2.08976 2.09585 1.88264 1.88226 1.68785 2.09408 1.93565 1.93518 1.86426 2.09458 2.12477 2.06048 2.12478 2.09432 2.06042 2.08276 2.09852 2.10190 2.04447 2.04518 2.19314 2.10881 2.06950 2.10485 2.11005 2.06898 2.10414 2.03968 2.11471 2.12852 2.04023 2.11493 2.12775 1.94834 1.94592 1.96874 1.83908 1.87753 1.87760 1.14282 -1.14265 -3.14120 1.59199 -1.57830 -2.73535 0.37755 -0.36331 2.74958 3.09807 -0.03622 -0.13317 3.01574 0.13824 -3.01027 -3.09707 0.03760 3.09240 -0.05665 -0.04734 3.08680 -3.09223 0.05642 0.04750 -3.08703 -2.61477 -0.56301 1.55186 0.52870 2.58046 -1.58785 3.13152 0.01441 0.02135 -3.09576 -3.13171 -0.01536 -0.02155 3.09480 -3.12993 -0.01304 0.01895 3.13585 3.12995 0.01380 -0.01854 -3.13469 0.00001 0.00023 -0.00015 0.00012 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00005 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00034 -0.00032 0.00085 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00007 -0.00005 -0.00002 -0.00012 -0.00008 0.00005 0.00003 -0.00006 -0.00003 0.00000 -0.00002 -0.00003 -0.00033 0.00044 0.00002 0.00004 0.00001 -0.00016 0.00016 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00007 0.00002 -0.00009 -0.00002 -0.00020 0.00022 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00014 0.00020 -0.00006 -0.00012 0.00003 0.00011 -0.00006 0.00001 0.00008 -0.00007 0.00003 0.00000 -0.00208 -0.00221 -0.00216 -0.00183 -0.00196 -0.00219 -0.00232 -0.00228 -0.00240 -0.00044 -0.00067 0.00016 -0.00006 -0.00010 0.00003 -0.00043 -0.00029 -0.00005 0.00018 -0.00022 0.00001 0.00012 -0.00002 0.00029 0.00015 0.00064 0.00052 0.00058 0.00047 0.00035 0.00041 0.00010 0.00019 0.00025 0.00033 0.00005 0.00064 -0.00009 0.00049 -0.00006 -0.00015 -0.00028 -0.00037 -0.00016 -0.00076 -0.00003 -0.00062 0.00007 0.00016 -0.00003 0.00009 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00004 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00012 -0.00013 -0.00001 0.00007 -0.00015 0.00008 -0.00004 -0.00004 0.00000 0.00006 -0.00001 -0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00005 -0.00012 -0.00002 0.00004 0.00003 0.00135 0.00126 0.00122 -0.00039 -0.00032 -0.00030 -0.00024 -0.00027 -0.00020 -0.00042 0.00001 -0.00026 0.00016 0.00012 -0.00033 0.00042 -0.00003 0.00027 -0.00017 0.00033 -0.00010 -0.00028 0.00018 -0.00035 0.00011 0.00044 0.00045 0.00045 0.00050 0.00052 0.00052 -0.00014 -0.00017 -0.00021 -0.00024 0.00015 0.00004 0.00022 0.00011 -0.00025 -0.00022 0.00017 0.00021 0.00025 0.00037 -0.00020 -0.00008 0.00004 0.00050 -0.00035 0.00094 -0.00002 0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00010 -0.00006 0.00001 -0.00009 -0.00010 0.00005 0.00002 -0.00004 -0.00003 0.00000 -0.00003 -0.00005 -0.00021 0.00031 0.00001 0.00012 -0.00014 -0.00009 0.00013 -0.00001 0.00001 0.00006 -0.00001 -0.00004 0.00005 0.00006 0.00003 -0.00009 -0.00003 -0.00019 0.00022 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00013 0.00024 -0.00011 -0.00014 0.00005 0.00009 -0.00003 0.00006 -0.00003 -0.00010 0.00007 0.00003 -0.00073 -0.00094 -0.00094 -0.00222 -0.00228 -0.00250 -0.00256 -0.00254 -0.00260 -0.00086 -0.00066 -0.00011 0.00010 0.00001 -0.00030 0.00000 -0.00032 0.00022 0.00001 0.00012 -0.00009 -0.00016 0.00016 -0.00006 0.00026 0.00108 0.00097 0.00104 0.00098 0.00087 0.00093 -0.00003 0.00002 0.00004 0.00010 0.00020 0.00067 0.00012 0.00060 -0.00031 -0.00036 -0.00011 -0.00016 0.00009 -0.00039 -0.00022 -0.00070 3.52219 3.05974 3.06023 3.52836 1.89290 2.63761 1.91928 1.91650 2.63768 1.91643 1.91925 2.70341 2.70331 2.86843 2.63773 2.63779 2.69408 2.69448 2.06725 2.06729 2.08906 2.08973 2.09580 1.88242 1.88257 1.68786 2.09420 1.93551 1.93510 1.86438 2.09457 2.12478 2.06054 2.12477 2.09428 2.06047 2.08283 2.09855 2.10181 2.04444 2.04499 2.19335 2.10882 2.06950 2.10484 2.11006 2.06897 2.10414 2.03955 2.11495 2.12841 2.04009 2.11498 2.12784 1.94831 1.94598 1.96871 1.83898 1.87760 1.87763 1.14209 -1.14360 3.14104 1.58977 -1.58058 -2.73784 0.37499 -0.36586 2.74698 3.09720 -0.03688 -0.13327 3.01584 0.13826 -3.01057 -3.09707 0.03729 3.09262 -0.05664 -0.04722 3.08671 -3.09239 0.05658 0.04745 -3.08677 -2.61369 -0.56204 1.55290 0.52968 2.58133 -1.58692 3.13148 0.01443 0.02139 -3.09567 -3.13151 -0.01469 -0.02142 3.09540 -3.13025 -0.01340 0.01884 3.13569 3.13003 0.01341 -0.01877 -3.13540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000031 0.006116 0.001368 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.937331e-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 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 9 10 11 12 13 13 13 2 3 4 8 23 9 19 20 10 21 22 9 10 13 11 12 11 12 14 15 16 17 18 1.8638 1.6189 1.6196 1.8666 1.0017 1.3957 1.0156 1.0142 1.3958 1.0141 1.0156 1.4306 1.4306 1.5179 1.3959 1.3959 1.4256 1.4258 1.094 1.094 1.1055 1.1059 1.1091 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 9 9 19 10 10 21 9 9 10 1 1 11 5 5 7 6 6 7 8 8 9 8 8 10 7 7 7 16 16 17 1 1 1 1 1 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 3 4 8 4 8 8 23 19 20 20 21 22 22 10 13 13 11 12 12 7 11 11 7 12 12 9 14 14 10 15 15 16 17 18 17 18 18 107.8671 107.8458 96.7067 119.982 110.9047 110.8779 106.8141 120.0105 121.7405 118.0569 121.741 119.9955 118.0534 119.3336 120.2365 120.4298 117.1394 117.1801 125.6575 120.8261 118.5737 120.5988 120.8967 118.5437 120.5583 116.8651 121.1642 121.9553 116.8963 121.1764 121.9109 111.6317 111.4931 112.8007 105.3715 107.5747 107.5786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 2 3 3 4 4 19 19 20 20 21 21 22 22 10 10 13 13 9 9 13 13 9 9 9 10 10 10 1 1 12 12 1 1 11 11 5 5 7 7 6 6 7 1 1 1 1 1 1 1 1 1 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 2 2 2 8 8 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 23 23 23 11 12 11 12 11 12 7 11 7 11 7 12 7 12 5 11 5 11 6 12 6 12 16 17 18 16 17 18 9 14 9 14 10 15 10 15 8 14 8 14 8 15 8 65.4787 -65.4691 180.0223 91.2144 -90.4299 -156.7237 21.6319 -20.8162 157.5394 177.5061 -2.075 -7.6298 172.7891 7.9207 -172.4758 -177.449 2.1545 177.1816 -3.2458 -2.7122 176.8604 -177.1718 3.2327 2.7218 -176.8737 -149.8151 -32.2582 88.9152 30.2924 147.8492 -90.9774 179.4227 0.8256 1.2231 -177.374 -179.4337 -0.88 -1.2347 177.319 -179.3321 -0.7469 1.0859 179.671 179.3327 0.7905 -1.0625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.15149999999994 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,2,3,4,1/E:(2,3)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s7;s8s9;s8s10;s7;s11;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.634904 0.000000 1.455479 2.485862 0.000000 1.454607 2.503044 2.528722 0.000000 5.143310 5.746153 6.230093 5.122137 0.000000 5.142505 5.745862 5.142401 6.210032 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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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74092 1.22756 0.97485 1.00653 1.16603 0.36137 1.80080 1.80116 1.79680 0.20783 0.20674 0.20891 0.76546 0.76982 0.70795 0.45698 0.22363 0.41286 1.13234 0.85943 0.93890 0.94435 1.28027 1.17442 1.01126 0.53822 0.41277 0.29580 1.13255 0.85904 0.95953 1.00713 1.22266 1.00954 1.17397 0.45072 0.31371 0.41857 1.13257 0.85900 0.96381 1.01380 1.24012 1.01122 1.14612 0.45346 0.30629 0.40499 1.15903 0.83141 0.80966 0.76463 0.97859 0.94973 1.22542 0.21778 0.20939 0.57569 1.15903 0.83141 0.80951 0.76448 0.97858 0.94887 1.22650 0.21817 0.20823 0.57680 1.17418 0.81399 0.74467 0.34976 0.89384 0.91414 0.85138 -0.09535 0.00905 0.23631 1.17422 0.81389 0.74765 0.54533 0.84653 0.96249 0.86415 -0.10584 0.08703 0.25566 1.17437 0.81393 0.76563 0.31479 0.92953 0.86305 0.79268 -0.19303 -0.11480 0.18300 1.17437 0.81393 0.76533 0.31543 0.92835 0.86290 0.79393 -0.18944 -0.11203 0.17914 1.17420 0.81407 0.73848 0.55179 0.91013 0.93585 0.82862 0.04385 0.24239 0.24087 1.17420 0.81408 0.73706 0.54288 0.90991 0.93238 0.83522 0.05300 0.22853 0.26394 1.17413 0.81431 0.72093 0.72579 0.88947 0.93808 0.93182 0.14724 0.25967 0.22892 0.51224 0.21629 0.51362 0.21726 0.51531 0.26110 0.51524 0.26034 0.51092 0.23666 0.49659 0.18761 0.49828 0.18932 0.49820 0.18874 0.49713 0.18996 0.47074 0.13283 -8.4783 -1.3188 2.0409 8.8196 -89.6622 -69.9129 -87.7000 -4.0470 8.6537 -3.7168 -7.2372 12.5122 -5.2750 -4.0470 8.6537 -3.7168 -162.0037 1.7769 5.5456 -58.4173 -9.6452 11.7707 -7.7858 -7.1195 3.8184 -10.7279 -2722.5729 -676.3886 -196.2135 -23.9386 45.2613 1.1261 0.2632 17.8232 -14.2468 -564.7250 -497.9605 -208.3447 -27.9126 32.6063 -19.7576 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.15149999999994 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,2,3,4,1/E:(2,3)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s7;s8s9;s8s10;s7;s11;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.863844 0.000000 1.618880 2.818898 0.000000 1.619592 2.819072 2.804345 0.000000 5.217520 5.744102 6.477380 5.308046 0.000000 5.217960 5.733586 5.312771 6.481180 4.914152 0.000000 4.651397 5.209650 5.443322 5.442836 2.457904 2.458732 0.000000 1.866631 2.787625 2.874294 2.874401 3.677707 3.677975 2.784766 0.000000 4.118587 4.721384 5.247828 4.540113 1.395746 3.753124 1.430637 2.404035 0.000000 4.119457 4.715464 4.543720 5.250587 3.752529 1.395787 1.430560 2.404657 2.469508 0.000000 2.794619 3.531446 4.095624 3.131885 2.425677 4.253509 2.481023 1.395876 1.425622 2.858065 0.000000 2.795235 3.523063 3.136220 4.098830 4.252683 2.425527 2.480649 1.395910 2.857260 1.425844 2.483701 0.000000 6.168445 6.633271 6.918985 6.917029 2.913028 2.918797 1.517902 4.301926 2.556917 2.559322 3.869053 3.870534 0.000000 2.905443 3.602163 4.394522 2.670101 2.688732 5.346342 3.483143 2.173865 2.209070 3.951326 1.093963 3.462444 4.763075 0.000000 2.906701 3.588427 2.678445 4.400188 5.345520 2.687622 3.482604 2.174034 3.950520 2.208817 3.462525 1.093976 4.765077 4.345140 0.000000 6.642889 6.946427 7.248229 7.580414 3.925048 2.592717 2.182494 4.809507 3.432217 2.722299 4.617434 4.114112 1.105482 5.582521 4.845191 0.000000 6.637481 6.936115 7.576756 7.243587 2.600561 3.919392 2.181046 4.804857 2.724623 3.426276 4.113165 4.610669 1.105853 4.845920 5.574562 1.758725 0.000000 6.704207 7.404208 7.362265 7.355750 3.293822 3.327427 2.199740 4.863553 3.105493 3.122628 4.408731 4.420752 1.109077 5.253857 5.271216 1.786773 1.787116 0.000000 5.262836 5.761669 6.654086 5.061484 1.015647 5.807524 3.375585 3.994819 2.097065 4.563652 2.612561 4.831895 3.927141 2.439424 5.903777 4.926901 3.544637 4.275526 0.000000 6.146561 6.665603 7.326991 6.294094 1.014172 5.068277 2.690915 4.508659 2.113289 4.105378 3.357372 4.871344 2.578265 3.697338 5.955165 3.605973 2.049098 2.797903 1.740414 0.000000 6.146849 6.657500 6.297181 7.330311 5.069073 1.014137 2.692544 4.509011 4.106782 2.113303 4.872583 3.357068 2.586278 5.956493 3.695814 2.036340 3.604601 2.837962 6.035259 5.018763 0.000000 5.262544 5.746318 5.067403 6.658338 5.807109 1.015628 3.376034 3.994330 4.563630 2.096933 4.831975 2.611906 3.932889 5.903739 2.437682 3.537954 4.919827 4.310876 6.652909 6.034249 1.740334 0.000000 2.357416 1.001688 3.015157 3.015097 6.646898 6.637295 6.196645 3.679114 5.668924 5.663819 4.415914 4.408946 7.630818 4.345374 4.333599 7.941095 7.930683 8.386229 6.583618 7.592262 7.584710 6.569344 0.000000 1.1998184 0.4343932 0.3496236 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 26408 LenC2= 4802 LenP2D= 16049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.27D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1004.35302826389 -1004.54977940675 -0.196751142860 -1004.73685633131 -0.187076924563 -1003.46819879131 1.268657540002 -1004.79147277606 -1.323273984750 -1004.88331333439 -0.091840558328 -1004.92152686291 -0.038213528522 -1004.92568284827 -0.004155985360 -1004.92598313681 -0.000300288545 -1004.92599759193 -0.000014455111 -1004.92600370971 -0.000006117787 -1004.92602542254 -0.000021712832 -1004.92602543313 -0.000000010584 -1004.92602573760 -0.000000304471 -1004.92602584829 -0.000000110696 -1004.92602586060 -0.000000012310 -1004.92602586124 -0.000000000634 -1004.92602586148 -0.000000000238 -1004.92602586146 0.000000000019 -1004.92602586148 -0.000000000020 -1004.92602586 20 1.002849083732e+03 -4.267435914153e+03 1.308388075514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.33561998e+00 -5.18871880e-01 8.02935653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.080457096 -0.001007553 0.029990967 0.025711939 0.012873456 0.083832766 0.053920953 -0.148240944 -0.066077597 0.054385332 0.142461178 -0.056453991 0.009668307 -0.010789529 -0.000143958 0.009542287 0.010320511 0.000158367 -0.022374939 -0.000438331 0.004561220 -0.055296645 0.001269222 0.007871293 -0.012086633 0.026540569 -0.001516174 -0.012335533 -0.026219934 -0.001373361 0.020488375 0.011559730 0.001159812 0.020266078 -0.012561270 0.003070048 -0.003955464 -0.000056069 0.002783865 0.004954762 0.003795382 -0.001647429 0.004464595 -0.004589344 -0.002758130 -0.002056695 -0.007195703 0.001200582 -0.002036642 0.007180429 0.001204359 -0.007360881 0.000019266 -0.006579848 0.001047368 0.003158366 -0.000132086 -0.003626141 0.000392028 -0.000397368 -0.003789540 -0.000431757 -0.000502515 0.000847033 -0.003166895 -0.000417587 0.000079181 -0.004872808 0.002166763 0.148240944 0.033664924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1005.00280489295 -1005.00285210180 -0.000047208845 -1005.00285174322 0.000000358579 -1005.00285244475 -0.000000701529 -1005.00292162854 -0.000069183792 -1005.00291934285 0.000002285686 -1005.00292202193 -0.000002679075 -1005.00292197946 0.000000042466 -1005.00292204203 -0.000000062566 -1005.00292204420 -0.000000002173 -1005.00292204468 -0.000000000478 -1005.00292204475 -0.000000000073 -1005.00292204478 -0.000000000025 -1005.00292204 13 1.001133751399e+03 -4.193392823769e+03 1.272985905602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.307371 -18.789890 -18.771945 -18.771887 -14.019867 -14.019771 -9.966945 -9.966871 -9.955765 -9.921955 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74108 1.22732 0.97823 1.00467 1.16346 0.55011 1.79869 1.79645 1.79467 0.20886 0.20774 0.21036 0.72136 0.70785 0.65547 0.51713 0.25934 0.48143 1.13266 0.85919 0.96524 0.96071 1.05726 1.33463 0.94306 0.35823 0.58118 0.37790 1.13288 0.85887 0.98306 1.01181 1.20569 0.91403 1.13869 0.48417 0.33502 0.44989 1.13288 0.85887 0.98311 1.01162 1.19694 0.91049 1.15068 0.48002 0.33305 0.45659 1.15902 0.83142 0.80991 0.76149 0.98064 0.95439 1.22219 0.22484 0.20312 0.56612 1.15902 0.83142 0.80990 0.76122 0.97967 0.95548 1.22214 0.22321 0.20479 0.56596 1.17424 0.81407 0.73964 0.39948 0.87630 0.88930 0.85631 -0.09925 0.01783 0.24514 1.17443 0.81386 0.75470 0.56866 0.75249 0.96651 0.86141 -0.11166 -0.05210 0.25092 1.17442 0.81398 0.76547 0.34335 0.91655 0.85686 0.78467 -0.17754 -0.10718 0.18816 1.17442 0.81398 0.76546 0.34301 0.91270 0.86045 0.78476 -0.17030 -0.11269 0.18775 1.17422 0.81414 0.73767 0.56017 0.89608 0.92669 0.84013 0.08379 0.21729 0.25458 1.17422 0.81414 0.73770 0.55964 0.89400 0.92831 0.84042 0.08086 0.21974 0.25413 1.17418 0.81434 0.71867 0.74226 0.87898 0.93062 0.92357 0.14934 0.25944 0.22833 0.50665 0.21845 0.50672 0.21894 0.51063 0.26846 0.51024 0.26790 0.50599 0.24859 0.49425 0.18513 0.49581 0.18785 0.49583 0.18916 0.49426 0.18512 0.47570 0.14752 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 S O O O N N C C C C C C C H H H H H H H H H H 0.975767 -0.570053 -0.514097 -0.514237 -0.713121 -0.712823 0.086942 0.020770 0.441264 0.440460 -0.504763 -0.503176 -0.819731 0.274895 0.274343 0.220908 0.221862 0.245426 0.320619 0.316334 0.315008 0.320621 0.376781 0.00000 -2.88686424e+00 4.39223650e-02 3.39751805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3377 0.1116 0.8636 7.3892 -76.3714 -70.0600 -91.4324 0.2217 9.9584 0.0877 2.9165 9.2280 -12.1445 0.2217 9.9584 0.0877 -99.3097 13.3315 -7.7552 -67.2252 2.1441 36.5363 -3.9465 4.5396 -0.9565 -2.3068 -2555.8779 -698.8793 -253.4275 14.2645 172.7132 28.8697 -0.6356 -15.2496 -5.7558 -603.2513 -484.7909 -225.9675 -6.7281 11.4216 5.4485 0 -1005.002922 8.505E-9 6.169E-5 2.1683439,6.8607617,-9.0291056,0.164804,7.4038409,0.0651899 C01 [X(C7H10N2O3S1)] -2.8868642 0.0439224 0.3397518 @ 0.000114982 0.000353166 0.000029704 0.000018260 -0.000019401 -0.000001011 0.000063952 -0.000212567 -0.000073732 -0.000069387 -0.000134682 0.000036891 -0.000017974 0.000025227 0.000000899 -0.000019115 -0.000026580 -0.000002488 0.000048696 0.000020635 0.000003644 -0.000170192 -0.000006617 -0.000005258 -0.000014383 -0.000048309 -0.000011294 -0.000009560 0.000041057 -0.000013291 0.000043730 -0.000014918 0.000006147 0.000026900 0.000003013 -0.000018087 -0.000015633 0.000007804 -0.000011188 -0.000016027 -0.000001636 0.000003797 -0.000010001 0.000004868 0.000012758 0.000000197 0.000017000 0.000009727 0.000001710 -0.000007075 -0.000000865 0.000016053 0.000000285 0.000010699 0.000005579 -0.000006808 0.000009914 0.000004983 -0.000003076 0.000002373 0.000005632 0.000005965 0.000002297 0.000000887 0.000007468 0.000001020 -0.000009289 -0.000004818 0.000007344 192.15149999999994 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,2,3,4,1/E:(2,3)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s7;s8s9;s8s10;s7;s11;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000066812 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H10N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.15149999999994 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,2,3,4,1/E:(2,3)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s7;s8s9;s8s10;s7;s11;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3811.inp" -scrdir="/scratch/" chk=000066812-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000363 0.000064 0.028461 0.007368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.019599e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 914.2702871550 158 364 158 53 53 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 23 23 23 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 0 192.15149999999994 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,2,3,4,1/E:(2,3)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s7;s8s9;s8s10;s7;s11;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.863843 0.000000 1.618879 2.818897 0.000000 1.619592 2.819072 2.804344 0.000000 5.217520 5.744102 6.477380 5.308046 0.000000 5.217960 5.733586 5.312771 6.481179 4.914152 0.000000 4.651398 5.209650 5.443323 5.442836 2.457904 2.458732 0.000000 1.866632 2.787626 2.874295 2.874401 3.677707 3.677974 2.784766 0.000000 4.118587 4.721384 5.247829 4.540113 1.395746 3.753124 1.430637 2.404035 0.000000 4.119458 4.715464 4.543720 5.250586 3.752529 1.395787 1.430561 2.404657 2.469509 0.000000 2.794619 3.531445 4.095624 3.131885 2.425677 4.253509 2.481023 1.395876 1.425622 2.858064 0.000000 2.795236 3.523063 3.136221 4.098830 4.252683 2.425526 2.480649 1.395910 2.857260 1.425843 2.483700 0.000000 6.168445 6.633271 6.918985 6.917029 2.913028 2.918797 1.517902 4.301926 2.556917 2.559322 3.869052 3.870533 0.000000 2.905443 3.602163 4.394522 2.670101 2.688732 5.346342 3.483143 2.173865 2.209070 3.951326 1.093964 3.462444 4.763075 0.000000 2.906701 3.588427 2.678446 4.400188 5.345520 2.687622 3.482604 2.174034 3.950520 2.208817 3.462524 1.093976 4.765077 4.345140 0.000000 6.642889 6.946427 7.248230 7.580414 3.925048 2.592717 2.182494 4.809507 3.432217 2.722300 4.617434 4.114112 1.105482 5.582521 4.845191 0.000000 6.637481 6.936115 7.576756 7.243587 2.600561 3.919391 2.181045 4.804857 2.724623 3.426276 4.113165 4.610668 1.105852 4.845920 5.574561 1.758724 0.000000 6.704208 7.404207 7.362265 7.355749 3.293823 3.327427 2.199740 4.863552 3.105493 3.122628 4.408731 4.420751 1.109077 5.253857 5.271216 1.786773 1.787117 0.000000 5.262836 5.761669 6.654086 5.061484 1.015647 5.807524 3.375585 3.994818 2.097065 4.563652 2.612561 4.831895 3.927141 2.439424 5.903776 4.926901 3.544637 4.275526 0.000000 6.146562 6.665604 7.326991 6.294094 1.014173 5.068277 2.690915 4.508659 2.113290 4.105378 3.357373 4.871344 2.578264 3.697338 5.955165 3.605972 2.049099 2.797903 1.740415 0.000000 6.146849 6.657499 6.297181 7.330311 5.069073 1.014137 2.692544 4.509011 4.106782 2.113303 4.872583 3.357067 2.586278 5.956493 3.695814 2.036340 3.604600 2.837962 6.035259 5.018763 0.000000 5.262544 5.746318 5.067403 6.658338 5.807109 1.015628 3.376034 3.994330 4.563630 2.096933 4.831975 2.611905 3.932889 5.903739 2.437682 3.537954 4.919826 4.310876 6.652909 6.034249 1.740335 0.000000 2.357416 1.001688 3.015156 3.015097 6.646897 6.637294 6.196645 3.679115 5.668924 5.663819 4.415913 4.408945 7.630818 4.345373 4.333599 7.941095 7.930682 8.386229 6.583618 7.592262 7.584709 6.569343 0.000000 C7H10N2O3S 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 0 192.15149999999994 AuxInfo=1/0/N:13,11,12,7,8,9,10,5,6,2,3,4,1/E:(2,3)(6,7)(8,9)(11,12)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1/rA:23SOO1O1NNC3C3C3C3C3C3CHHHHHHHHHH/rB:s1;s1;s1;;;;s1;s5s7;s6s7;s8s9;s8s10;s7;s11;s12;s13;s13;s13;s5;s5;s6;s6;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.1998186 0.4343932 0.3496236 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= 5253 NPrTT= 26408 LenC2= 4802 LenP2D= 16049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.27D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 154 154 154 154 154 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1004.38539108446 -1004.57957128700 -0.194180202534 -1004.31822783237 0.261343454627 -1004.15168494037 0.166542891996 -1004.15173776743 -0.000052827058 -1002.65571350079 1.496024266643 -1003.87074099524 -1.215027494450 -1004.09920074821 -0.228459752967 -1004.96561665355 -0.866415905341 -1004.97908198442 -0.013465330870 -1004.99949979541 -0.020417810995 -1005.00173980834 -0.002240012930 -1005.00286631099 -0.001126502642 -1005.00291452189 -0.000048210902 -1005.00292274129 -0.000008219402 -1005.00292320882 -0.000000467531 -1005.00292324770 -0.000000038879 -1005.00292325675 -0.000000009052 -1005.00292325724 -0.000000000483 -1005.00292325736 -0.000000000123 -1005.00292325737 -0.000000000009 -1005.00292325739 -0.000000000019 -1005.00292326 22 1.001133726548e+03 -4.193392821473e+03 1.272985884513e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.73D-15 1.39D-09 XBig12= 4.78D+02 1.05D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.73D-15 1.39D-09 XBig12= 2.67D+02 4.18D+00. 69 vectors produced by pass 2 Test12= 7.73D-15 1.39D-09 XBig12= 5.34D-01 1.61D-01. 69 vectors produced by pass 3 Test12= 7.73D-15 1.39D-09 XBig12= 4.41D-04 3.71D-03. 54 vectors produced by pass 4 Test12= 7.73D-15 1.39D-09 XBig12= 8.92D-08 4.15D-05. 9 vectors produced by pass 5 Test12= 7.73D-15 1.39D-09 XBig12= 6.14D-12 3.21D-07. 3 vectors produced by pass 6 Test12= 7.73D-15 1.39D-09 XBig12= 2.26D-15 7.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 342 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.662 -0.050 146.748 0.139 0.018 75.505 292.235 -0.035 382.808 -14.100 0.179 163.094 (Enter /mnt/data/applications/G09/g09/l716.exe) PT949.500S 2017-05-30T15:00:04.000+02:00 -88.30737 -18.78989 -18.77195 -18.77188 -14.01987 -14.01977 -9.96695 -9.96687 -9.95576 -9.92196 -9.91568 -9.91295 -9.91291 -7.89792 -5.91753 -5.91662 -5.91499 -0.99057 -0.90513 -0.88733 -0.86136 -0.84857 -0.77788 -0.72264 -0.67515 -0.66944 -0.61138 -0.57471 -0.55049 -0.51172 -0.50064 -0.47459 -0.46315 -0.44315 -0.43015 -0.41771 -0.41101 -0.39893 -0.39341 -0.37503 -0.35885 -0.34972 -0.33905 -0.33521 -0.31289 -0.27710 -0.27379 -0.26203 -0.24998 -0.24580 -0.23417 -0.19399 -0.18138 -0.10762 -0.06720 -0.02300 -0.01759 0.01395 0.02349 0.03044 0.05874 0.05917 0.07648 0.09264 0.10344 0.11233 0.12411 0.13750 0.14399 0.15989 0.19050 0.19637 0.20825 0.22424 0.22789 0.24841 0.28029 0.29096 0.29301 0.30601 0.32661 0.33358 0.33384 0.34801 0.35665 0.37428 0.37545 0.39946 0.40115 0.41182 0.41641 0.42201 0.43530 0.43699 0.47140 0.49143 0.50088 0.51261 0.52739 0.53916 0.55909 0.56312 0.60172 0.60709 0.62213 0.63818 0.64649 0.66187 0.67544 0.70456 0.74251 0.74558 0.78250 0.79567 0.79985 0.80717 0.83865 0.84375 0.85020 0.88659 0.89981 0.93929 0.95643 0.97444 1.00865 1.02058 1.03471 1.04264 1.07826 1.09915 1.11189 1.12632 1.23715 1.26014 1.26739 1.31499 1.35961 1.40322 1.42080 1.43968 1.60439 5.02363 5.06414 5.10032 7.32306 22.27997 22.53952 22.58440 22.60167 22.68536 22.68816 22.78347 31.47907 31.48991 41.36635 41.42296 41.46269 191.55568 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 S O O O N N C C C C C C C H H H H H H H H H H 0.975768 -0.570058 -0.514088 -0.514253 -0.713105 -0.712810 0.086960 0.020890 0.441188 0.440440 -0.504856 -0.503165 -0.819718 0.274899 0.274352 0.220904 0.221854 0.245423 0.320617 0.316337 0.315012 0.320624 0.376785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O O O N N C C C C C C C 0.975768 -0.193273 -0.514088 -0.514253 -0.076151 -0.077175 0.086960 0.020890 0.441188 0.440440 -0.229957 -0.228814 -0.131537 0.00000 -2.87667705e+00 -3.68074790e-03 4.19285774e-01 1.71661687e+02 -4.96783867e-02 1.46747869e+02 1.38677133e-01 1.75504532e-02 7.55049261e+01 -10.4621 -7.9073 -6.3361 -0.0014 -0.0011 -0.0004 28.7710 60.7036 77.4553 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 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