Gaussian 09 GINC-KIMIK2031 CBGUSER 000098060 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.1097 0 1 AuxInfo=1/0/N:8,11,9,10,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:25NNCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s1;s6;s7;s9s10;s3;s5;s5;s1;s6;s7;s8;s8;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31202.inp" -scrdir="/scratch/" chk=000098060.chk nprocshared=4 mem=7GB #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 000098060 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 3 8 15 5 21 22 4 5 12 6 7 13 14 9 16 10 17 18 19 20 11 23 11 24 25 1.4791 1.4486 1.02 1.4617 1.0192 1.0191 1.4916 1.5528 1.1006 1.3949 1.395 1.0966 1.0965 1.3949 1.0867 1.3948 1.0868 1.0958 1.0924 1.0958 1.395 1.0861 1.3948 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 8 5 5 21 1 1 1 4 4 5 3 3 6 2 2 2 3 3 13 4 4 9 4 4 10 1 1 1 18 18 19 6 6 11 7 7 11 9 9 10 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 15 15 21 22 22 4 5 12 5 12 12 6 7 7 3 13 14 13 14 14 9 16 16 10 17 17 18 19 20 19 20 20 11 23 23 11 24 24 10 25 25 110.1418 109.0796 109.2008 109.5829 109.3211 106.3115 112.2206 107.6636 106.6339 114.7332 108.4229 106.7342 120.0023 120.0034 119.9942 111.336 108.5141 108.6419 110.2822 110.343 107.6207 119.9996 121.9904 117.9864 119.9996 120.887 119.113 111.962 114.7404 108.4381 108.9381 106.6328 105.6314 120.0027 120.0206 119.9755 120.0102 120.0006 119.9892 119.9937 119.9919 120.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 15 15 15 3 3 3 15 15 15 21 21 21 22 22 22 1 1 5 5 12 12 1 1 1 4 4 4 12 12 12 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 23 23 7 7 24 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 3 3 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 5 12 4 5 12 18 19 20 18 19 20 3 13 14 3 13 14 6 7 6 7 6 7 2 13 14 2 13 14 2 13 14 9 16 9 16 10 17 10 17 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 59.5383 -173.2756 -59.0385 179.3747 -53.4391 60.798 54.9849 -69.8439 172.3577 -64.7781 170.3931 52.5947 -60.2897 61.2617 177.9978 -176.4333 -54.8819 61.8542 33.2865 -146.6974 -90.0157 90.0004 150.8026 -29.1813 173.9442 53.4276 -65.337 -60.3475 179.1359 60.3713 59.774 -60.7426 -179.5072 -179.9948 1.8076 -0.0109 -178.2085 -179.9988 0.2241 0.0173 -179.7598 -0.0064 -179.6033 178.2626 -1.3344 -0.0064 -179.9781 179.7747 -0.1971 0.0173 -179.909 179.6144 -0.3118 -0.0109 179.9153 179.9609 -0.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4314 LenP2D= 15221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.55D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00360 0.00406 0.00823 0.01032 0.01374 0.01641 0.01758 0.02153 0.02156 0.02159 0.02159 0.02164 0.02167 0.02229 0.02340 0.04685 0.05221 0.05587 0.05835 0.06292 0.07065 0.07672 0.09693 0.12153 0.12762 0.13978 0.15750 0.15952 0.15989 0.15999 0.16013 0.16035 0.16143 0.16198 0.16418 0.18007 0.20574 0.21577 0.21979 0.22026 0.23161 0.23583 0.25472 0.28080 0.31614 0.33711 0.33835 0.34140 0.34209 0.34409 0.34831 0.35156 0.35227 0.35263 0.35271 0.35301 0.36058 0.36589 0.38492 0.42208 0.42529 0.44443 0.44619 0.45548 0.46356 0.46480 0.47669 0.48280 RFO step: Lambda=-1.15745618D-06. 1 2 3 0.00258239 0.00000721 0.00000000 0.00000620 0.00000471 0.00000471 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.79625 2.78680 1.94187 2.78282 1.93321 1.93667 2.89470 2.94460 2.11255 2.68095 2.67800 2.09532 2.10824 2.66822 2.07159 2.67407 2.07266 2.11143 2.08714 2.08745 2.67570 2.07197 2.67199 2.07160 2.07140 2.01481 1.94317 1.95620 1.99609 1.98232 1.96050 1.94008 1.88967 1.96558 1.92497 1.88573 1.85614 2.10122 2.10530 2.07553 1.93739 1.88043 2.00488 1.88818 1.87528 1.87382 2.10416 2.06294 2.11585 2.10539 2.08173 2.09607 1.99074 1.91315 1.91253 1.87517 1.88974 1.87905 2.09856 2.09266 2.09196 2.09625 2.09212 2.09480 2.08646 2.09861 2.09809 1.18878 -2.97745 -0.93014 -2.83852 -0.72158 1.32574 0.98839 -1.11475 3.10991 -1.26109 2.91895 0.86042 -2.86772 -0.80330 1.28377 1.13348 -3.08528 -0.99822 0.67826 -2.51491 -1.41788 1.67213 2.84325 -0.34992 3.07164 1.01191 -1.00611 -1.08529 3.13817 1.12015 0.95523 -1.10449 -3.12252 3.08932 -0.07590 -0.00157 3.11640 -3.08567 0.05765 0.00510 -3.13477 -0.00303 3.13568 -3.12027 0.01844 -0.00404 -3.13942 3.13581 0.00043 0.00411 3.13893 -3.13459 0.00023 -0.00060 -3.13542 3.13477 -0.00005 0.00011 0.00033 0.00019 -0.00001 0.00026 0.00011 0.00005 0.00000 -0.00006 0.00002 0.00004 0.00013 -0.00004 -0.00004 -0.00003 -0.00006 -0.00004 -0.00005 0.00000 -0.00004 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00016 0.00003 0.00002 0.00003 0.00015 -0.00006 0.00003 -0.00006 -0.00001 0.00003 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00008 -0.00009 -0.00006 0.00006 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00003 -0.00005 0.00001 -0.00008 0.00001 0.00007 0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 0.00009 0.00007 -0.00002 0.00000 -0.00002 -0.00004 -0.00003 -0.00005 0.00005 0.00005 0.00004 0.00005 0.00004 0.00004 -0.00004 -0.00006 -0.00006 -0.00003 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00004 -0.00004 0.00004 -0.00003 -0.00002 0.00006 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00019 0.00001 0.00004 0.00012 -0.00001 -0.00003 -0.00020 0.00011 -0.00004 -0.00008 0.00006 -0.00001 -0.00012 0.00003 0.00001 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00004 0.00000 0.00000 -0.00020 -0.00014 -0.00005 0.00026 0.00032 0.00038 0.00005 -0.00015 -0.00021 0.00011 0.00006 0.00016 0.00022 -0.00022 -0.00001 0.00031 0.00000 -0.00026 -0.00017 0.00002 0.00009 0.00000 -0.00007 0.00007 0.00000 -0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00001 0.00002 0.00008 0.00002 -0.00007 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00023 0.00030 0.00027 -0.00015 -0.00008 -0.00011 -0.00109 -0.00104 -0.00110 -0.00066 -0.00061 -0.00067 0.00337 0.00334 0.00329 0.00234 0.00231 0.00226 -0.00304 -0.00356 -0.00296 -0.00347 -0.00324 -0.00375 -0.00053 -0.00061 -0.00063 -0.00050 -0.00057 -0.00060 -0.00028 -0.00036 -0.00039 -0.00028 -0.00020 0.00023 0.00031 0.00035 0.00026 -0.00016 -0.00025 -0.00012 -0.00018 -0.00021 -0.00026 -0.00001 0.00001 0.00008 0.00010 -0.00005 -0.00007 0.00000 -0.00002 0.00012 0.00013 0.00010 0.00011 0.00097 0.00162 0.00055 -0.00033 0.00018 -0.00003 0.00017 -0.00010 -0.00034 0.00003 0.00008 0.00020 0.00007 -0.00013 -0.00008 -0.00016 -0.00006 -0.00031 -0.00009 -0.00020 -0.00012 -0.00001 -0.00003 -0.00002 -0.00004 -0.00227 -0.00140 -0.00159 0.00107 0.00166 0.00112 -0.00030 0.00001 -0.00049 0.00024 0.00009 0.00049 0.00000 0.00000 0.00007 -0.00018 0.00023 -0.00022 0.00024 0.00002 -0.00006 -0.00007 -0.00056 0.00063 -0.00009 -0.00001 0.00011 -0.00062 -0.00031 -0.00057 0.00034 0.00071 0.00055 0.00001 -0.00007 0.00006 0.00002 0.00005 -0.00006 0.00006 0.00007 -0.00012 0.00517 0.00529 0.00561 -0.00044 -0.00032 0.00001 -0.00180 -0.00159 -0.00174 0.00375 0.00396 0.00381 -0.00199 -0.00167 -0.00172 -0.00628 -0.00595 -0.00600 -0.00079 0.00084 -0.00077 0.00086 -0.00153 0.00010 0.00239 0.00207 0.00201 0.00218 0.00186 0.00180 0.00268 0.00236 0.00230 0.00075 0.00099 -0.00086 -0.00062 -0.00085 -0.00038 0.00076 0.00123 0.00031 0.00032 0.00007 0.00008 -0.00011 -0.00028 -0.00058 -0.00075 0.00036 0.00037 0.00035 0.00036 -0.00045 -0.00046 -0.00028 -0.00030 0.00116 0.00164 0.00059 -0.00021 0.00017 -0.00006 -0.00003 0.00001 -0.00038 -0.00005 0.00014 0.00019 -0.00005 -0.00010 -0.00007 -0.00024 -0.00006 -0.00032 -0.00007 -0.00020 -0.00019 -0.00002 0.00001 -0.00002 -0.00004 -0.00247 -0.00156 -0.00165 0.00130 0.00196 0.00146 -0.00024 -0.00014 -0.00070 0.00035 0.00014 0.00065 0.00022 -0.00023 0.00006 0.00013 0.00023 -0.00048 0.00006 0.00004 0.00003 -0.00007 -0.00063 0.00070 -0.00009 -0.00004 0.00014 -0.00065 -0.00033 -0.00060 0.00033 0.00073 0.00063 0.00003 -0.00013 0.00010 0.00003 0.00004 -0.00007 0.00003 0.00010 -0.00013 0.00539 0.00558 0.00588 -0.00059 -0.00040 -0.00010 -0.00289 -0.00264 -0.00284 0.00310 0.00335 0.00314 0.00139 0.00168 0.00158 -0.00394 -0.00365 -0.00375 -0.00383 -0.00271 -0.00373 -0.00261 -0.00477 -0.00365 0.00186 0.00146 0.00137 0.00168 0.00129 0.00120 0.00240 0.00200 0.00191 0.00046 0.00078 -0.00063 -0.00031 -0.00050 -0.00012 0.00060 0.00098 0.00018 0.00014 -0.00013 -0.00018 -0.00013 -0.00027 -0.00051 -0.00065 0.00030 0.00030 0.00035 0.00034 -0.00033 -0.00033 -0.00019 -0.00019 2.79741 2.78843 1.94246 2.78261 1.93338 1.93661 2.89467 2.94461 2.11217 2.68089 2.67814 2.09551 2.10820 2.66812 2.07152 2.67383 2.07260 2.11111 2.08706 2.08724 2.67551 2.07195 2.67200 2.07157 2.07136 2.01234 1.94161 1.95455 1.99739 1.98428 1.96196 1.93984 1.88953 1.96488 1.92532 1.88587 1.85679 2.10145 2.10507 2.07559 1.93752 1.88066 2.00440 1.88824 1.87532 1.87385 2.10409 2.06230 2.11655 2.10530 2.08168 2.09620 1.99010 1.91282 1.91193 1.87550 1.89047 1.87968 2.09860 2.09253 2.09206 2.09628 2.09215 2.09473 2.08650 2.09871 2.09796 1.19418 -2.97187 -0.92426 -2.83911 -0.72198 1.32563 0.98551 -1.11739 3.10706 -1.25799 2.92230 0.86356 -2.86633 -0.80162 1.28535 1.12954 -3.08894 -1.00197 0.67443 -2.51762 -1.42161 1.66952 2.83848 -0.35357 3.07350 1.01338 -1.00474 -1.08360 3.13946 1.12135 0.95763 -1.10249 -3.12060 3.08978 -0.07512 -0.00220 3.11609 -3.08617 0.05753 0.00570 -3.13379 -0.00284 3.13582 -3.12040 0.01826 -0.00417 -3.13969 3.13530 -0.00022 0.00441 3.13923 -3.13425 0.00057 -0.00093 -3.13575 3.13458 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000059 0.009026 0.002584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.527730e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 3 8 15 5 21 22 4 5 12 6 7 13 14 9 16 10 17 18 19 20 11 23 11 24 25 1.4797 1.4747 1.0276 1.4726 1.023 1.0248 1.5318 1.5582 1.1179 1.4187 1.4171 1.1088 1.1156 1.412 1.0962 1.4151 1.0968 1.1173 1.1045 1.1046 1.4159 1.0964 1.414 1.0962 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 3 3 8 5 5 21 1 1 1 4 4 5 3 3 6 2 2 2 3 3 13 4 4 9 4 4 10 1 1 1 18 18 19 6 6 11 7 7 11 9 9 10 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 8 15 15 21 22 22 4 5 12 5 12 12 6 7 7 3 13 14 13 14 14 9 16 16 10 17 17 18 19 20 19 20 20 11 23 23 11 24 24 10 25 25 115.44 111.3354 112.0821 114.3676 113.5785 112.3281 111.1587 108.2699 112.6196 110.2925 108.0443 106.349 120.3912 120.6248 118.9193 111.0042 107.7408 114.8709 108.1847 107.4455 107.362 120.5592 118.1975 121.2291 120.63 119.2741 120.0958 114.0613 109.6153 109.5801 107.4392 108.2741 107.6617 120.2388 119.9005 119.8605 120.1064 119.8695 120.0232 119.5454 120.2415 120.2119 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 8 8 15 15 15 3 3 3 15 15 15 21 21 21 22 22 22 1 1 5 5 12 12 1 1 1 4 4 4 12 12 12 3 3 7 7 3 3 6 6 4 4 16 16 4 4 17 17 6 6 23 23 7 7 24 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 3 3 3 3 3 3 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 5 12 4 5 12 18 19 20 18 19 20 3 13 14 3 13 14 6 7 6 7 6 7 2 13 14 2 13 14 2 13 14 9 16 9 16 10 17 10 17 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 68.1124 -170.5955 -53.293 -162.6355 -41.3433 75.9592 56.6308 -63.8707 178.1846 -72.2551 167.2434 49.2986 -164.308 -46.0255 73.5547 64.9437 -176.7738 -57.1936 38.8617 -144.0936 -81.2386 95.8062 162.9062 -20.049 175.9919 57.9784 -57.6458 -62.1823 179.8042 64.1799 54.7306 -63.2829 -178.9071 177.0048 -4.3489 -0.0899 178.5564 -176.7957 3.3033 0.292 -179.609 -0.1734 179.661 -178.7781 1.0563 -0.2314 -179.8756 179.6687 0.0246 0.2355 179.8474 -179.599 0.0129 -0.0345 -179.6465 179.6091 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,11,9,10,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:25NNCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s1;s6;s7;s9s10;s3;s5;s5;s1;s6;s7;s8;s8;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.751601 0.000000 1.479120 2.489818 0.000000 2.466044 3.033286 1.491604 0.000000 2.447988 1.461693 1.552763 2.563990 0.000000 2.850074 4.055966 2.500312 1.394934 3.392339 0.000000 3.695094 3.276021 2.500366 1.394981 3.392253 2.416067 0.000000 1.448638 4.876173 2.400418 2.883437 3.746165 3.134278 3.893983 0.000000 4.211429 5.022976 3.782101 2.416054 4.623140 1.394891 2.789740 4.264059 0.000000 4.823501 4.417123 3.782068 2.416025 4.622969 2.789723 1.394809 4.849875 2.415908 0.000000 5.030803 5.173010 4.281495 2.789891 5.128898 2.416123 2.415969 5.003265 1.394971 1.394768 0.000000 2.081129 2.699425 1.100594 2.115138 2.146279 3.344842 2.604486 2.596906 4.495642 3.975680 4.745583 0.000000 2.643743 2.087376 2.189569 3.495495 1.096632 4.317400 4.326023 3.972488 5.617404 5.623931 6.168464 2.484119 0.000000 2.740755 2.088934 2.190279 2.838810 1.096545 3.226814 3.837959 4.109852 4.408518 4.873525 5.109271 3.066203 1.770042 0.000000 1.019999 3.918105 2.052930 3.338599 2.575733 3.838657 4.473548 2.027526 5.214370 5.697900 6.004695 2.361354 2.325893 2.972926 0.000000 2.581910 4.426706 2.741794 2.175501 3.468438 1.086671 3.413676 2.996865 2.132879 3.875638 3.386725 3.725235 4.245274 3.081540 3.512759 0.000000 4.048511 3.063717 2.722543 2.164158 3.462824 3.406843 1.086783 4.276642 3.876424 2.145138 3.394740 2.416816 4.251016 4.151444 4.644677 4.324924 0.000000 2.118213 4.966771 2.635934 3.194288 4.033539 3.788352 3.882134 1.095841 4.833986 4.907835 5.313824 2.352287 4.177190 4.638470 2.437163 3.889828 4.016091 0.000000 2.148628 5.242620 2.792180 2.679741 4.224218 2.586335 3.615067 1.092442 3.476427 4.297087 4.239705 3.125087 4.677801 4.453291 2.969895 2.554314 4.210193 1.780829 0.000000 2.074479 5.761376 3.343871 3.915335 4.510307 3.964318 4.979438 1.095799 5.056380 5.886040 5.918943 3.553865 4.560738 4.771613 2.309059 3.588259 5.368518 1.757578 1.743363 0.000000 3.995506 1.019171 2.691815 3.339837 2.043006 4.566931 3.328906 4.951844 5.521257 4.550671 5.514517 2.467991 2.381633 2.938467 4.068811 5.032956 2.795743 4.815734 5.394234 5.861664 0.000000 4.478025 1.019118 3.373585 3.979921 2.039822 4.875394 4.249116 5.714632 5.823374 5.310002 6.010360 3.611304 2.337881 2.383618 4.505093 5.134481 4.025038 5.846384 6.136221 6.523375 1.631178 0.000000 4.852615 5.920979 4.653059 3.400416 5.422965 2.154352 3.875817 4.857703 1.086090 3.399968 2.153945 5.445769 6.383606 5.045191 5.848646 2.448383 4.962494 5.553641 3.992937 5.487742 6.498275 6.652613 0.000000 5.776813 4.991492 4.652900 3.400335 5.424394 3.875883 2.154124 5.749992 3.400166 1.086160 2.153966 4.670538 6.395115 5.758200 6.601446 4.961735 2.466672 5.664352 5.220874 6.798757 4.986291 5.842359 4.296852 0.000000 6.083149 6.148073 5.367513 3.875909 6.179944 3.400211 3.400194 5.979602 2.154060 2.154116 1.086019 5.810055 7.232621 6.110040 7.068526 4.277944 4.289209 6.282776 5.137335 6.849843 6.489274 6.944174 2.480495 2.480917 0.000000 1.4858088 0.8820947 0.6630400 -9.89368 -9.88837 -9.88771 -9.88709 -9.88698 -9.88263 -0.83974 -0.80716 -0.77001 -0.68925 -0.66589 -0.64129 -0.57985 -0.56162 -0.53725 -0.50737 -0.46010 -0.44605 -0.41821 -0.41462 -0.40671 -0.38557 -0.37919 -0.36647 -0.36120 -0.35335 -0.33792 -0.31953 -0.31171 -0.29583 -0.28749 -0.28323 -0.21489 -0.20794 -0.17770 -0.16837 -0.02244 -0.01993 0.06190 0.06759 0.10489 0.10903 0.11555 0.12205 0.14248 0.14449 0.15209 0.15679 0.16099 0.16997 0.17761 0.18508 0.18978 0.19586 0.19850 0.21538 0.22844 0.23358 0.24713 0.25518 0.26922 0.27773 0.29234 0.30536 0.31626 0.32473 0.33642 0.35217 0.35518 0.37611 0.38523 0.39010 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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 -13.97699 -13.97034 -9.92188 -9.91436 -9.89651 -9.89368 -9.88837 -9.88771 -9.88709 -9.88698 -9.88263 -0.83974 -0.80716 -0.77001 -0.68925 -0.66589 -0.64129 -0.57985 -0.56162 -0.53725 -0.50737 -0.46010 -0.44605 -0.41821 -0.41462 -0.40671 -0.38557 -0.37919 -0.36647 -0.36120 -0.35335 -0.33792 -0.31953 -0.31171 -0.29583 -0.28749 -0.28323 -0.21489 -0.20794 -0.17770 -0.16837 -0.02244 -0.01993 0.06190 0.06759 0.10489 0.10903 0.11555 0.12205 0.14248 0.14449 0.15209 0.15679 0.16099 0.16997 0.17761 0.18508 0.18978 0.19586 0.19850 0.21538 0.22844 0.23358 0.24713 0.25518 0.26922 0.27773 0.29234 0.30536 0.31626 0.32473 0.33642 0.35217 0.35518 0.37611 0.38523 0.39010 0.39653 0.40538 0.41676 0.42933 0.43280 0.43730 0.46086 0.48292 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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 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15938 0.83092 0.83690 0.78496 0.94800 0.91392 1.18335 0.12551 0.09084 0.43602 1.15941 0.83098 0.84672 0.79491 1.19541 0.91417 0.94884 0.51704 0.16196 0.14640 1.17432 0.81396 0.73031 0.62843 0.89025 0.81556 0.91100 0.11778 0.02884 0.13550 1.17433 0.81392 0.76043 0.34051 0.90857 0.84422 0.86614 -0.19811 0.01638 -0.09013 1.17432 0.81418 0.73340 0.62904 0.90328 0.80244 0.93148 0.18689 0.07163 0.22491 1.17433 0.81399 0.75129 0.53342 0.93429 0.83934 0.86603 0.06122 0.23645 0.20709 1.17435 0.81400 0.75451 0.53268 0.93099 0.83343 0.86968 0.09691 0.20074 0.22781 1.17421 0.81436 0.73335 0.68929 0.95085 0.87512 0.88676 0.23361 0.14888 0.17051 1.17437 0.81410 0.75451 0.51057 0.93071 0.83117 0.86507 0.00587 0.18382 0.16810 1.17437 0.81411 0.75534 0.50646 0.92993 0.83327 0.86448 0.03621 0.19149 0.13719 1.17438 0.81413 0.75516 0.51896 0.94259 0.82754 0.85593 0.14694 0.13471 0.08022 0.52323 0.29583 0.52401 0.29712 0.51753 0.23677 0.51356 0.23786 0.51729 0.19740 0.52156 0.24857 0.51972 0.28877 0.51601 0.22198 0.51795 0.25992 0.51193 0.24476 0.51149 0.21727 0.52170 0.25086 0.52143 0.25309 0.52132 0.25041 -2.4353 -0.3229 -1.3619 2.8089 -55.1996 -65.2206 -65.6594 4.4872 2.4896 2.4998 6.8269 -3.1940 -3.6329 4.4872 2.4896 2.4998 7.0418 -6.4346 5.1861 -13.4490 -14.1607 -0.5804 5.6720 -6.6121 -3.4952 11.4317 -1277.2758 -750.2677 -293.8371 8.5002 4.4563 42.6940 3.2466 -3.0979 14.0365 -318.4303 -284.2180 -169.1504 6.0188 -1.5957 12.7526 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,11,9,10,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:25NNCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s1;s6;s7;s9s10;s3;s5;s5;s1;s6;s7;s8;s8;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770994 0.000000 1.479710 2.498312 0.000000 2.484405 2.993488 1.531808 0.000000 2.462364 1.472603 1.558218 2.535761 0.000000 2.919000 3.933960 2.560850 1.418696 3.297343 0.000000 3.726852 3.308180 2.562491 1.417135 3.433782 2.442420 0.000000 1.474709 4.978147 2.497810 3.082841 3.823568 3.456315 4.078763 0.000000 4.298658 4.887005 3.861322 2.458302 4.534655 1.411962 2.821979 4.629079 0.000000 4.887517 4.398881 3.865529 2.460499 4.636472 2.824255 1.415057 5.115643 2.445113 0.000000 5.121689 5.085650 4.377069 2.846335 5.092235 2.451959 2.451310 5.349288 1.415920 1.413957 0.000000 2.170646 2.664789 1.117911 2.158012 2.158343 3.442702 2.634686 2.768240 4.607682 4.042747 4.851610 0.000000 2.668782 2.095963 2.176203 3.483175 1.108795 4.262853 4.369413 4.009874 5.567188 5.651159 6.159952 2.483539 0.000000 2.657047 2.189775 2.171411 2.782160 1.115635 3.038223 3.883640 4.093771 4.239210 4.882483 5.032478 3.072282 1.792299 0.000000 1.027595 3.936358 2.086126 3.370186 2.542493 3.827318 4.576702 2.090479 5.230840 5.805587 6.080366 2.591584 2.314000 2.749321 0.000000 2.589758 4.270097 2.736132 2.164292 3.313872 1.096237 3.426792 3.242790 2.190974 3.920159 3.452856 3.773468 4.125453 2.801073 3.373444 0.000000 4.046666 3.198340 2.758333 2.175165 3.560970 3.435177 1.096805 4.362085 3.918771 2.182178 3.445297 2.381192 4.331269 4.273390 4.766575 4.327467 0.000000 2.183294 5.159366 2.812561 3.520705 4.180910 4.213797 4.221262 1.117322 5.331394 5.342196 5.822029 2.617725 4.244774 4.700462 2.592662 4.195664 4.236410 0.000000 2.118530 5.254273 2.792731 2.782135 4.234993 2.927056 3.659114 1.104465 3.874922 4.459080 4.553596 3.145512 4.667152 4.412198 2.983686 2.880605 4.124716 1.791066 0.000000 2.118209 5.854748 3.435357 4.060596 4.572838 4.189642 5.137567 1.104629 5.329806 6.108315 6.194403 3.775527 4.615284 4.690651 2.382359 3.735393 5.464055 1.800730 1.783354 0.000000 4.545625 1.023010 3.407761 3.990769 2.111452 4.827670 4.293282 5.830386 5.750625 5.309401 5.962949 3.544495 2.366710 2.635683 4.534160 5.068647 4.131068 6.004123 6.189602 6.637970 0.000000 4.148512 1.024840 2.792816 2.722860 2.103858 3.547796 2.793427 5.262829 4.256333 3.650296 4.302994 3.059055 2.984706 2.531261 4.521334 4.074936 2.848712 5.511120 5.327733 6.194454 1.701017 0.000000 4.952396 5.764002 4.736347 3.449590 5.316821 2.176989 3.918400 5.247640 1.096437 3.439069 2.180119 5.573241 6.317378 4.836659 5.840947 2.526982 5.015181 6.065213 4.460559 5.781389 6.563515 5.142365 0.000000 5.841040 5.014172 4.740110 3.450751 5.468342 3.920481 2.179277 5.995281 3.440301 1.096241 2.179942 4.727345 6.445943 5.813945 6.735084 5.016312 2.511003 6.079860 5.341883 7.016324 5.863170 4.231879 4.347232 0.000000 6.186357 6.059252 5.473135 3.942466 6.146064 3.445631 3.445633 6.346462 2.183965 2.181880 1.096136 5.927045 7.226270 6.035974 7.151965 4.362164 4.352359 6.817385 5.480932 7.148115 6.889490 5.208959 2.513892 2.514039 0.000000 1.4426546 0.8476174 0.6531887 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4302 LenP2D= 15169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -459.962663140748 -460.031130873876 -0.068467733128 -460.184310115868 -0.153179241992 -460.186538244454 -0.002228128585 -460.190251584137 -0.003713339683 -460.190728409317 -0.000476825180 -460.190736811899 -0.000008402582 -460.190712407380 0.000024404519 -460.190712471615 -0.000000064235 -460.190712570300 -0.000000098685 -460.190712611046 -0.000000040746 -460.190712615730 -0.000000004684 -460.190712615862 -0.000000000133 -460.190712615868 -0.000000000005 -460.190712616 14 4.584815960123e+02 -2.293737435805e+03 7.633514799100e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.58117594e-01 -1.27052775e-01 -5.35810934e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010637059 -0.006740772 0.010421149 0.003642223 -0.009547895 -0.002524472 -0.025915339 -0.003392639 0.008625677 -0.009577981 -0.000893441 0.002710648 0.008250991 0.002357207 0.001827189 0.004886611 0.004224747 0.013508989 0.001211779 -0.004135097 -0.007027333 -0.008972521 0.024844799 -0.003380504 0.004450809 0.004155285 0.006588602 0.005773457 -0.006654155 -0.006704963 0.014045804 -0.000017464 0.000982898 0.000975394 -0.009423896 -0.014410423 -0.013429260 0.013335282 -0.001118598 0.003011616 0.003971414 0.004038057 -0.009084581 -0.000780588 0.004673586 -0.008632645 0.002577002 -0.000286316 -0.004672850 -0.002676641 -0.003591515 0.003316530 -0.001697128 -0.015197975 0.005709605 -0.004779946 0.002674683 -0.003430898 0.007269377 0.000574081 0.002810178 -0.002209010 -0.012357936 0.000878751 -0.009743329 0.008800391 0.003074611 0.003916308 0.004814342 0.003847056 -0.003927019 -0.004017118 0.007193601 -0.000032398 0.000376861 0.025915339 0.007744610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.208699117752 -460.208797242109 -0.000098124358 -460.208795925022 0.000001317087 -460.208798460031 -0.000002535009 -460.208873356617 -0.000074896585 -460.208873271502 0.000000085115 -460.208873479156 -0.000000207654 -460.208873505781 -0.000000026625 -460.208873507182 -0.000000001402 -460.208873507231 -0.000000000049 -460.208873507238 -0.000000000007 -460.208873507244 -0.000000000006 -460.208873507 12 4.577654045941e+02 -2.277227865995e+03 7.555118285870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -13.976719 -13.966959 -9.923236 -9.918448 -9.903683 -9.902809 -9.900258 -9.899604 -9.899106 -9.896475 -9.892541 -0.823520 -0.788636 -0.765112 -0.685015 -0.665331 -0.639317 -0.577784 -0.556987 -0.537604 -0.504266 -0.450767 -0.445309 -0.429717 -0.412279 -0.399031 -0.384229 -0.374818 -0.364025 -0.357573 -0.350707 -0.331283 -0.321766 -0.316846 -0.301915 -0.288238 -0.282684 -0.218872 -0.213729 -0.173074 -0.162723 -0.032121 -0.030520 0.065715 0.080046 0.097229 0.106127 0.109094 0.124053 0.131791 0.138971 0.145454 0.146886 0.153021 0.162672 0.166482 0.177446 0.181362 0.192731 0.199446 0.206084 0.222358 0.225331 0.236604 0.252553 0.264653 0.274602 0.284146 0.300325 0.307118 0.318545 0.336582 0.348285 0.357309 0.363630 0.367100 0.377509 0.387571 0.396531 0.406764 0.413487 0.427177 0.436355 0.452178 0.474570 0.477560 0.482106 0.489144 0.526101 0.552946 0.567388 0.581232 0.602244 0.623915 0.628897 0.641278 0.664947 0.674774 0.693093 0.731723 0.768036 0.849457 0.867413 0.894207 0.908357 0.921782 0.933464 0.957321 0.972097 0.991391 1.027915 1.061269 1.062091 1.072384 1.099740 1.117249 1.132174 1.139264 1.162368 1.177310 1.224146 1.256983 1.323305 1.353828 1.404614 1.501299 1.528131 22.325180 22.526677 22.559339 22.567472 22.602532 22.658264 22.677345 22.697385 22.788110 31.473188 31.525162 22.049317 22.049891 15.958526 15.959151 15.958501 15.954900 15.956003 15.956174 15.956068 15.954785 15.954542 1.692513 1.825568 1.516381 1.610824 1.605441 1.547912 1.546837 1.453298 1.430059 1.413518 1.064032 1.158552 1.152671 1.387846 1.338083 1.357353 1.202764 1.187703 1.079146 1.437497 1.242704 1.112489 1.223067 1.189937 1.360218 1.442691 1.132526 1.205831 1.573745 1.683638 1.398833 1.394429 1.296159 1.164096 1.541270 1.132085 1.171557 1.223613 1.130935 1.116368 1.314677 1.201803 1.225956 1.010414 1.192574 1.298515 1.271331 1.463304 1.549223 1.226672 1.084778 1.571200 1.433347 1.381937 1.240095 1.303563 1.365021 1.346138 1.368509 1.274500 1.942333 1.813929 1.528544 2.111585 1.660677 1.542371 1.705334 1.846423 2.157202 2.006688 1.630143 2.004834 2.261456 2.268703 1.916566 1.851350 1.972773 2.157224 2.146774 1.911161 2.202619 2.140483 2.571324 1.887969 2.722750 2.056645 1.949822 2.269741 2.793271 2.528517 2.450274 2.691629 3.040130 2.922527 2.970064 2.939272 2.916649 2.971945 2.939037 2.865802 2.740187 2.986803 2.801261 2.714491 2.683444 2.688191 2.632962 2.753106 2.565602 2.719743 2.837053 2.926650 2.880668 3.140598 3.273099 3.223288 57.408647 57.408324 57.397926 57.403841 57.397991 57.397615 57.387315 57.397950 57.382790 80.073673 80.072228 4.577654045941D+02 PT2631.500S 2017-06-21T16:54:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C H H H H H H H H H H H H H H -0.309798 -0.515844 -0.245956 0.563740 -0.471581 -0.417442 -0.435106 -0.676938 -0.238308 -0.242871 -0.250562 0.180938 0.178873 0.245696 0.248584 0.285309 0.229875 0.191506 0.262012 0.222131 0.243316 0.271241 0.227433 0.225478 0.228275 0.00000 -9.90281 -9.90026 -9.89960 -9.89911 -9.89648 -9.89254 -0.82352 -0.78864 -0.76511 -0.68502 -0.66533 -0.63932 -0.57778 -0.55699 -0.53760 -0.50427 -0.45077 -0.44531 -0.42972 -0.41228 -0.39903 -0.38423 -0.37482 -0.36402 -0.35757 -0.35071 -0.33128 -0.32177 -0.31685 -0.30192 -0.28824 -0.28268 -0.21887 -0.21373 -0.17307 -0.16272 -0.03212 -0.03052 0.06572 0.08005 0.09723 0.10613 0.10909 0.12405 0.13179 0.13897 0.14545 0.14689 0.15302 0.16267 0.16648 0.17745 0.18136 0.19273 0.19945 0.20608 0.22236 0.22533 0.23660 0.25255 0.26465 0.27460 0.28415 0.30032 0.30712 0.31855 0.33658 0.34828 0.35731 0.36363 0.36710 0.37751 0.38757 0.39653 0.40676 0.41349 0.42718 0.43636 0.45218 0.47457 0.47756 0.48211 0.48914 0.52610 0.55295 0.56739 0.58123 0.60224 0.62391 0.62890 0.64128 0.66495 0.67477 0.69309 0.73172 0.76804 0.84946 0.86741 0.89421 0.90836 0.92178 0.93346 0.95732 0.97210 0.99139 1.02792 1.06127 1.06209 1.07238 1.09974 1.11725 1.13217 1.13926 1.16237 1.17731 1.22415 1.25698 1.32330 1.35383 1.40461 1.50130 1.52813 22.32518 22.52668 22.55934 22.56747 22.60253 22.65826 22.67735 22.69738 22.78811 31.47319 31.52516 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 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 -13.97672 -13.96696 -9.92324 -9.91845 -9.90368 -9.90281 -9.90026 -9.89960 -9.89911 -9.89648 -9.89254 -0.82352 -0.78864 -0.76511 -0.68502 -0.66533 -0.63932 -0.57778 -0.55699 -0.53760 -0.50427 -0.45077 -0.44531 -0.42972 -0.41228 -0.39903 -0.38423 -0.37482 -0.36402 -0.35757 -0.35071 -0.33128 -0.32177 -0.31685 -0.30192 -0.28824 -0.28268 -0.21887 -0.21373 -0.17307 -0.16272 -0.03212 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0.52508 -1.52262 -1.37106 -0.10393 0.09536 -0.06245 -0.02002 -0.04476 -0.00605 -0.06433 0.03427 -0.03913 -0.00746 0.00146 1 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15933 0.83105 0.82732 0.78169 0.97957 0.90604 1.16262 0.18230 0.10390 0.43113 1.15928 0.83123 0.82985 0.76460 0.95350 0.90510 1.22413 0.16331 0.16573 0.58019 1.17437 0.81402 0.73008 0.61149 0.86684 0.80744 0.91582 0.10390 -0.04358 0.17442 1.17442 0.81395 0.75646 0.40637 0.89985 0.80961 0.86897 -0.15412 0.11891 -0.13855 1.17436 0.81422 0.73154 0.63308 0.90722 0.79818 0.91023 0.17937 0.08450 0.21121 1.17439 0.81402 0.75135 0.55444 0.92311 0.81464 0.87488 0.06347 0.22785 0.18457 1.17439 0.81405 0.75102 0.55868 0.91562 0.81070 0.88629 0.08186 0.22949 0.23160 1.17428 0.81443 0.73255 0.69407 0.94292 0.85116 0.88396 0.22952 0.13663 0.18061 1.17442 0.81414 0.75447 0.52775 0.91614 0.80656 0.88063 0.00555 0.19404 0.15816 1.17442 0.81415 0.75490 0.52208 0.91672 0.80959 0.87660 0.04635 0.21026 0.10240 1.17442 0.81417 0.75470 0.53511 0.93117 0.80436 0.86622 0.14254 0.16761 0.05515 0.51277 0.27873 0.51667 0.28935 0.51286 0.27574 0.50721 0.23833 0.51112 0.21572 0.51520 0.23370 0.51084 0.29477 0.51220 0.24195 0.51316 0.27071 0.50370 0.22326 0.49929 0.21538 0.51646 0.26148 0.51640 0.26045 0.51619 0.25856 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C H H H H H H H H H H H H H H -0.364950 -0.576934 -0.154804 0.444121 -0.443914 -0.382715 -0.453704 -0.640123 -0.231863 -0.227460 -0.245460 0.208502 0.193976 0.211401 0.254463 0.273161 0.251100 0.194386 0.245846 0.216129 0.273042 0.285335 0.222060 0.223155 0.225252 0.00000 -3.49908631e-01 -1.17840715e-01 1.61103085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8894 -0.2995 0.4095 1.0239 -58.1569 -64.6368 -66.9993 -1.4800 -0.5888 -1.6244 5.1074 -1.3725 -3.7350 -1.4800 -0.5888 -1.6244 14.7831 -7.0351 9.3321 -3.1354 -2.6098 9.7922 13.4029 1.3538 9.3890 15.3390 -1283.7176 -736.9776 -329.2823 30.2003 -40.8749 62.5940 -18.2658 -33.2808 27.8119 -349.1427 -297.7218 -195.1086 2.4666 -33.8352 15.0910 0 -460.2088735 3.303E-9 1.145E-4 3.7972409,-1.0203959,-2.776845,-1.1003076,-0.4377311,-1.2076744 C01 [X(C9H14N2)] -0.3499086 -0.1178407 0.1611031 @ 0.000073624 -0.000070384 0.000486359 0.000162247 0.000302145 0.000184736 0.000034459 -0.000100321 -0.000243289 -0.000027035 -0.000076738 0.000120137 -0.000042228 0.000009989 -0.000100137 0.000100000 0.000100759 0.000034383 0.000087179 -0.000052389 -0.000066709 0.000068965 0.000298653 -0.000380586 -0.000019067 -0.000020731 -0.000027804 -0.000039491 0.000054965 0.000011112 -0.000022437 0.000002303 -0.000022588 0.000021235 0.000051413 0.000047545 -0.000123171 0.000095454 -0.000004801 0.000013444 -0.000095379 -0.000027405 -0.000195203 -0.000041270 -0.000051934 -0.000022717 -0.000059958 -0.000024241 -0.000001498 0.000032448 0.000028450 0.000004888 -0.000038960 0.000057697 -0.000001881 -0.000023936 -0.000009756 -0.000016455 -0.000065038 0.000045630 -0.000155616 -0.000211794 0.000023119 0.000116316 -0.000090624 -0.000083789 -0.000004240 0.000010428 -0.000005465 -0.000002210 -0.000000547 0.000004439 -0.000009109 -0.000010488 0.000004895 136.1097 AuxInfo=1/0/N:8,11,9,10,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:25NNCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s1;s6;s7;s9s10;s3;s5;s5;s1;s6;s7;s8;s8;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000098060 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1097 0 1 AuxInfo=1/0/N:8,11,9,10,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:25NNCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s1;s6;s7;s9s10;s3;s5;s5;s1;s6;s7;s8;s8;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32273.inp" -scrdir="/scratch/" chk=000098060-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 000098060 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000486 0.000122 0.061662 0.016917 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.146400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 603.7417851954 138 320 138 41 41 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,11,9,10,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:25NNCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s1;s6;s7;s9s10;s3;s5;s5;s1;s6;s7;s8;s8;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770994 0.000000 1.479710 2.498311 0.000000 2.484405 2.993487 1.531808 0.000000 2.462364 1.472603 1.558217 2.535761 0.000000 2.919000 3.933959 2.560850 1.418696 3.297343 0.000000 3.726853 3.308179 2.562492 1.417135 3.433783 2.442420 0.000000 1.474708 4.978146 2.497810 3.082841 3.823568 3.456314 4.078763 0.000000 4.298658 4.887004 3.861322 2.458302 4.534654 1.411962 2.821979 4.629079 0.000000 4.887517 4.398880 3.865529 2.460499 4.636472 2.824255 1.415056 5.115643 2.445114 0.000000 5.121689 5.085649 4.377069 2.846335 5.092235 2.451959 2.451310 5.349287 1.415920 1.413958 0.000000 2.170646 2.664789 1.117912 2.158012 2.158343 3.442703 2.634687 2.768241 4.607682 4.042747 4.851610 0.000000 2.668782 2.095963 2.176202 3.483174 1.108795 4.262853 4.369412 4.009873 5.567187 5.651158 6.159951 2.483539 0.000000 2.657047 2.189775 2.171410 2.782159 1.115634 3.038223 3.883640 4.093770 4.239209 4.882482 5.032478 3.072282 1.792299 0.000000 1.027595 3.936358 2.086126 3.370186 2.542493 3.827317 4.576702 2.090479 5.230839 5.805587 6.080366 2.591585 2.314000 2.749321 0.000000 2.589758 4.270096 2.736132 2.164292 3.313871 1.096237 3.426792 3.242790 2.190974 3.920160 3.452856 3.773469 4.125452 2.801072 3.373443 0.000000 4.046666 3.198340 2.758333 2.175166 3.560970 3.435177 1.096806 4.362085 3.918772 2.182178 3.445297 2.381192 4.331268 4.273389 4.766575 4.327467 0.000000 2.183293 5.159366 2.812561 3.520705 4.180910 4.213797 4.221263 1.117322 5.331394 5.342196 5.822029 2.617725 4.244774 4.700462 2.592661 4.195664 4.236411 0.000000 2.118530 5.254272 2.792732 2.782135 4.234993 2.927055 3.659114 1.104465 3.874922 4.459080 4.553596 3.145512 4.667152 4.412197 2.983686 2.880605 4.124715 1.791066 0.000000 2.118208 5.854747 3.435357 4.060596 4.572838 4.189641 5.137567 1.104629 5.329805 6.108315 6.194402 3.775527 4.615283 4.690651 2.382359 3.735393 5.464055 1.800730 1.783354 0.000000 4.545625 1.023010 3.407760 3.990768 2.111452 4.827670 4.293282 5.830385 5.750624 5.309400 5.962949 3.544495 2.366709 2.635683 4.534160 5.068647 4.131068 6.004122 6.189602 6.637970 0.000000 4.148512 1.024839 2.792816 2.722860 2.103858 3.547796 2.793427 5.262828 4.256332 3.650296 4.302994 3.059055 2.984705 2.531260 4.521334 4.074936 2.848712 5.511120 5.327732 6.194454 1.701016 0.000000 4.952396 5.764002 4.736347 3.449590 5.316821 2.176990 3.918400 5.247640 1.096438 3.439070 2.180119 5.573242 6.317378 4.836658 5.840947 2.526982 5.015181 6.065213 4.460558 5.781389 6.563516 5.142366 0.000000 5.841041 5.014172 4.740111 3.450752 5.468343 3.920482 2.179277 5.995282 3.440301 1.096242 2.179943 4.727346 6.445943 5.813945 6.735085 5.016313 2.511004 6.079861 5.341883 7.016325 5.863171 4.231880 4.347233 0.000000 6.186357 6.059251 5.473135 3.942465 6.146063 3.445631 3.445632 6.346461 2.183965 2.181880 1.096136 5.927045 7.226269 6.035973 7.151964 4.362164 4.352359 6.817385 5.480931 7.148114 6.889489 5.208959 2.513892 2.514039 0.000000 C9H14N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1097 AuxInfo=1/0/N:8,11,9,10,6,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:25NNCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s2s3;s4;s4;s1;s6;s7;s9s10;s3;s5;s5;s1;s6;s7;s8;s8;s8;s2;s2;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4426548 0.8476175 0.6531888 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= 4465 NPrTT= 22428 LenC2= 4302 LenP2D= 15169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.00D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -460.004603180955 -460.068169673229 -0.063566492274 -460.203621806963 -0.135452133735 -460.205299922710 -0.001678115746 -460.208365190075 -0.003065267365 -460.208745702850 -0.000380512775 -460.208757177373 -0.000011474523 -460.208841944839 -0.000084767466 -460.208841946451 -0.000000001612 -460.208842079937 -0.000000133486 -460.208842106138 -0.000000026201 -460.208842112345 -0.000000006207 -460.208842112466 -0.000000000121 -460.208842112468 -0.000000000002 -460.208842112470 -0.000000000002 -460.208842112 15 4.577656311331e+02 -2.277228378354e+03 7.555121199126e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.10D-15 1.28D-09 XBig12= 2.07D+02 6.50D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 3.99D+01 1.06D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.51D-01 6.49D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.53D-05 7.97D-04. 37 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 6.05D-09 6.10D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 2.20D-13 5.72D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.19D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.614 -0.647 92.511 1.566 14.354 92.630 230.706 -1.151 142.863 4.045 47.434 180.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT901.100S 2017-06-21T16:58:33.000+02:00 -13.97672 -13.96696 -9.92323 -9.91844 -9.90369 -9.90279 -9.90025 -9.89960 -9.89910 -9.89646 -9.89252 -0.82352 -0.78863 -0.76511 -0.68501 -0.66533 -0.63931 -0.57778 -0.55698 -0.53760 -0.50426 -0.45076 -0.44531 -0.42971 -0.41228 -0.39903 -0.38422 -0.37482 -0.36402 -0.35757 -0.35071 -0.33128 -0.32176 -0.31685 -0.30191 -0.28823 -0.28268 -0.21887 -0.21373 -0.17307 -0.16272 -0.03212 -0.03051 0.06572 0.08005 0.09724 0.10615 0.10910 0.12405 0.13178 0.13898 0.14546 0.14689 0.15303 0.16268 0.16648 0.17744 0.18137 0.19273 0.19946 0.20610 0.22237 0.22533 0.23661 0.25253 0.26466 0.27464 0.28414 0.30034 0.30714 0.31856 0.33658 0.34827 0.35733 0.36364 0.36712 0.37752 0.38760 0.39656 0.40678 0.41356 0.42719 0.43640 0.45216 0.47459 0.47757 0.48214 0.48915 0.52613 0.55296 0.56740 0.58124 0.60226 0.62393 0.62891 0.64126 0.66495 0.67484 0.69307 0.73173 0.76804 0.84946 0.86743 0.89421 0.90836 0.92179 0.93346 0.95732 0.97210 0.99142 1.02790 1.06130 1.06208 1.07241 1.09974 1.11725 1.13219 1.13927 1.16237 1.17732 1.22415 1.25700 1.32328 1.35383 1.40461 1.50131 1.52813 22.32519 22.52668 22.55934 22.56748 22.60253 22.65827 22.67735 22.69740 22.78812 31.47319 31.52516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C H H H H H H H H H H H H H H -0.364875 -0.576924 -0.154858 0.444306 -0.443920 -0.382809 -0.453681 -0.640151 -0.231808 -0.227529 -0.245448 0.208445 0.193983 0.211385 0.254448 0.273206 0.251050 0.194396 0.245832 0.216134 0.273041 0.285329 0.222030 0.223183 0.225234 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N C C C C C C C C C -0.110427 -0.018553 0.053588 0.444306 -0.038551 -0.109604 -0.202631 0.016211 -0.009778 -0.004346 -0.020214 0.00000 -3.18031020e-01 1.72704739e-01 -1.76784785e-01 1.33613663e+02 -6.46837115e-01 9.25110754e+01 1.56633801e+00 1.43536408e+01 9.26295235e+01 -14.4682 -11.4708 -0.0004 0.0003 0.0005 8.0662 49.3837 81.7777 103.0222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.2035 81.7695 103.0174 146.3104 172.2397 185.9515 228.8758 241.9039 268.7606 383.6270 406.8604 419.0198 449.4601 543.8021 572.8640 613.2688 622.6136 676.4809 709.2898 756.1170 772.9875 861.7289 920.7051 927.3763 971.7010 982.4357 989.4420 999.1419 1023.5581 1032.2563 1075.5293 1103.8743 1106.8317 1129.9140 1150.5660 1153.7497 1168.7242 1178.1593 1218.9870 1262.5876 1290.5811 1299.0040 1342.8888 1374.5738 1387.6188 1432.9212 1442.0100 1454.5009 1467.4912 1477.8679 1483.7150 1498.1149 1592.5678 1610.7252 1634.7708 2875.7023 2881.2820 2903.3861 3001.9173 3024.5564 3079.6485 3116.1260 3122.2751 3134.9064 3144.4070 3159.2092 3457.7830 3464.9938 3593.4447 3.6080 3.7258 2.7222 2.0137 2.3714 1.5995 1.2126 1.9252 2.9457 3.6865 2.8781 2.9127 4.2235 2.4652 2.4699 3.0730 1.6586 1.8711 1.7924 2.7230 1.8765 1.2475 1.7772 1.3964 2.3220 1.4205 4.8224 1.3479 2.1470 2.7674 1.5723 1.7013 1.3361 1.8382 2.0981 3.0687 1.0623 1.1162 1.8582 1.4440 1.3270 1.3162 1.4240 1.4763 4.4011 1.2416 1.8511 1.2617 1.1030 1.4618 1.3981 1.0592 6.0949 6.0352 1.0942 1.0780 1.0576 1.0688 1.0932 1.0747 1.1006 1.0845 1.0875 1.0918 1.0958 1.1014 1.0744 1.0453 1.0974 0.0051 0.0147 0.0170 0.0254 0.0415 0.0326 0.0374 0.0664 0.1254 0.3197 0.2807 0.3013 0.5027 0.4295 0.4776 0.6809 0.3788 0.5045 0.5313 0.9172 0.6606 0.5458 0.8876 0.7076 1.2918 0.8078 2.7816 0.7928 1.3253 1.7374 1.0716 1.2214 0.9644 1.3827 1.6365 2.4067 0.8549 0.9129 1.6268 1.3563 1.3022 1.3085 1.5130 1.6435 4.9929 1.5021 2.2679 1.5726 1.3995 1.8811 1.8134 1.4006 9.1078 9.2254 1.7230 5.2524 5.1729 5.3084 5.8044 5.7922 6.1499 6.2046 6.2460 6.3220 6.3834 6.4766 7.5688 7.3945 8.3493 1.7294 0.5698 0.9969 8.2469 2.0798 3.9579 72.1565 23.9157 7.6621 10.1652 0.6032 2.7948 1.1095 29.0398 23.6356 65.3586 167.0626 31.5260 51.5361 1.9693 45.5608 0.6980 6.2344 4.1320 8.9260 0.4076 0.0456 1.3106 6.7014 2.7609 9.0689 19.7352 2.0132 4.5023 18.1645 23.2888 0.3045 0.4113 13.5136 4.2726 5.4135 6.4752 10.3354 7.5307 3.2867 4.1483 22.2221 11.1798 3.0766 4.0017 8.3691 11.8458 0.4036 4.9981 47.5661 16.4814 133.5910 116.8517 67.6079 39.5826 36.8665 2.6418 2.4663 17.3752 32.2909 28.1696 2.7105 0.9551 1.8072 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.08 0.01 0.00 0.15 0.01 -0.03 0.00 0.01 -0.02 0.00 0.01 0.03 0.08 0.02 -0.18 0.10 0.01 0.17 -0.10 -0.08 -0.03 -0.12 0.02 -0.17 0.10 0.01 0.19 -0.12 0.01 0.02 -0.02 0.00 -0.10 0.02 0.01 0.03 0.09 0.01 0.10 0.06 0.02 0.04 -0.14 0.01 -0.31 0.18 0.00 0.29 -0.18 -0.15 -0.07 -0.13 -0.09 -0.06 -0.06 -0.08 0.00 -0.19 -0.04 0.02 0.27 0.00 0.05 0.07 0.02 -0.30 0.18 0.00 0.34 -0.20 0.01 0.04 -0.02 -0.05 -0.04 -0.01 0.26 -0.09 -0.07 -0.01 -0.07 0.04 -0.01 -0.08 0.05 0.06 -0.04 0.04 0.00 0.00 0.01 -0.03 -0.05 0.05 -0.21 -0.03 0.03 0.00 0.14 -0.04 -0.03 0.09 -0.01 -0.01 0.19 -0.06 -0.03 -0.09 0.04 0.08 0.10 0.13 -0.06 -0.12 0.03 -0.02 0.02 -0.11 0.02 -0.03 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