Gaussian 09 GINC-KIMIK2022 CBGUSER 000247429 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.1466999999999 0 1 AuxInfo=1/0/N:17,15,12,13,10,11,18,7,8,9,14,16,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:31OOO1NNN2C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s4;s7;s8;s10;s11s12;s3s5s9;s1;s2s6s9;s15;s5s6;s4;s10;s11;s12;s13;s15;s15;s5;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6787.inp" -scrdir="/scratch/" chk=000247429.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247429 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 15 17 17 17 18 8 15 16 31 14 7 9 19 14 18 26 16 18 8 10 11 14 16 12 20 13 21 13 22 23 17 24 25 27 28 29 30 1.3787 1.4654 1.3461 1.0211 1.211 1.4424 1.4399 1.0369 1.4641 1.3924 1.0243 1.4022 1.3272 1.4283 1.397 1.3933 1.4489 1.3928 1.4029 1.0892 1.403 1.0852 1.3924 1.0883 1.0888 1.5156 1.1033 1.1033 1.0957 1.0997 1.0991 1.105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 16 7 7 9 14 14 18 16 4 4 8 1 1 7 4 4 14 7 7 12 8 8 13 10 10 13 11 11 12 3 3 5 1 1 1 17 17 24 2 2 6 15 15 15 27 27 28 5 5 6 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 15 31 9 19 19 18 26 26 18 8 10 10 7 11 11 14 16 16 12 20 20 13 21 21 13 22 22 12 23 23 5 9 9 17 24 25 24 25 25 6 9 9 27 28 29 28 29 29 6 30 30 117.6373 110.3856 115.3147 111.292 110.6149 121.8404 117.1756 120.983 117.3576 118.8853 122.4434 118.4103 113.293 125.3585 121.3277 121.9918 117.7036 120.2622 120.2638 120.1468 119.5877 118.9447 121.2693 119.7856 120.557 119.2767 120.1662 120.4955 119.3005 120.204 116.0053 130.4272 113.5602 103.0543 107.5928 108.9639 112.982 112.8733 110.8855 112.1852 124.2744 123.5351 111.4119 111.2604 111.2633 108.0293 108.077 106.5951 123.4233 118.4211 118.1555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 15 15 8 8 8 31 31 9 9 19 19 7 7 19 19 18 18 26 26 14 14 26 26 18 18 16 16 4 4 10 10 4 4 8 8 1 1 7 7 4 4 16 16 4 4 14 14 7 7 20 20 8 8 21 21 10 10 22 22 1 1 1 24 24 24 25 25 25 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 8 8 15 15 15 16 16 7 7 7 7 9 9 9 9 14 14 14 14 18 18 18 18 16 16 18 18 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 7 11 17 24 25 6 9 8 10 8 10 14 16 14 16 3 9 3 9 6 30 6 30 2 9 5 30 1 11 1 11 12 20 12 20 13 21 13 21 3 5 3 5 2 6 2 6 13 22 13 22 12 23 12 23 11 23 11 23 27 28 29 27 28 29 27 28 29 -161.6386 20.0108 168.043 -72.3541 47.9384 -177.9192 2.8939 144.6207 -41.3451 17.5814 -168.3843 -81.6389 100.7243 45.7418 -131.895 -178.6947 0.4298 1.6689 -179.2067 0.5431 -179.5903 -179.8341 0.0325 -179.892 -0.6981 -0.4401 179.6929 -4.5363 173.889 -178.8132 -0.3878 -173.8104 6.6535 0.2509 -179.2852 178.4873 -1.2825 0.2609 -179.509 -0.0846 -179.0508 177.493 -1.4732 -1.5143 179.389 -179.1939 1.7095 0.004 -179.9269 179.5427 -0.3882 0.0036 179.9675 179.7769 -0.2592 -0.1367 179.8997 179.7936 -0.17 177.0554 -62.3273 56.3753 61.2475 -178.1352 -59.4326 -65.5652 55.0521 173.7547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8131 LenP2D= 26763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.47D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00459 0.00504 0.00635 0.00977 0.01200 0.01298 0.01379 0.01574 0.01731 0.01790 0.01896 0.01932 0.01997 0.02018 0.02044 0.02094 0.02119 0.02121 0.02134 0.02156 0.02189 0.02272 0.04303 0.05460 0.05690 0.05786 0.05798 0.06465 0.11043 0.13486 0.14901 0.15921 0.15984 0.15996 0.15997 0.16002 0.16031 0.16039 0.16087 0.16303 0.16874 0.20910 0.22004 0.22296 0.22548 0.22733 0.23530 0.24202 0.24645 0.24814 0.25077 0.25200 0.26472 0.27195 0.30953 0.33099 0.33219 0.33320 0.33662 0.33745 0.33852 0.34250 0.34868 0.34975 0.35028 0.35427 0.35748 0.37294 0.37820 0.39092 0.39954 0.40432 0.41856 0.42178 0.43444 0.43683 0.44471 0.44845 0.45791 0.45991 0.46542 0.47619 0.49687 0.53776 0.56304 0.58684 0.95277 RFO step: Lambda=-1.76733656D-06. 1 2 3 0.00136194 0.00000516 0.00000000 0.00000402 0.00000297 0.00000297 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.65318 2.79263 2.62291 1.88615 2.40811 2.65277 2.64601 1.94248 2.68200 2.61871 1.93629 2.61483 2.50000 2.71303 2.68596 2.65929 2.77299 2.66856 2.67883 2.06900 2.68141 2.06727 2.66075 2.06885 2.06859 2.88329 2.09582 2.09584 2.08838 2.08475 2.08466 2.06618 2.06094 1.96006 2.24122 2.03339 1.99986 2.14540 2.02497 2.11282 2.06144 2.04599 2.16673 2.06982 1.98652 2.19093 2.10569 1.98356 2.21787 2.07280 2.10071 2.09127 2.08619 2.09404 2.10237 2.08677 2.10098 2.08123 2.10085 2.09400 2.08676 2.10228 2.12356 2.17023 1.98915 1.86598 1.90233 1.90411 1.94491 1.94715 1.89843 1.96825 2.17167 2.14323 1.91836 1.93333 1.93262 1.89325 1.89305 1.89220 2.14487 2.04905 2.08923 -3.08482 0.04658 3.11312 -1.06566 1.00505 2.98544 -0.16455 -2.89079 0.29016 0.40113 -2.70112 -2.67393 0.61422 0.31974 -2.67529 -3.09619 0.02275 0.04702 -3.11723 0.04062 -3.10962 -3.10266 0.03029 3.03663 -0.09672 -0.00577 -3.13852 -0.01553 3.13570 3.08897 -0.04298 -3.13381 0.11584 0.04764 -2.98590 -3.12365 0.02206 0.00710 -3.13037 -0.00603 -3.12427 3.00225 -0.11599 0.01616 -3.13464 -2.97223 0.16015 -0.01674 -3.14078 3.01711 -0.10693 0.02476 -3.13475 -3.12091 0.00276 -0.02007 3.13961 3.10378 -0.01973 3.14018 -1.05104 1.04891 1.06317 -3.12805 -1.02809 -1.06257 1.02940 3.12935 0.00012 -0.00011 -0.00019 0.00013 -0.00040 -0.00019 -0.00016 0.00009 0.00028 -0.00018 0.00000 0.00004 0.00015 0.00016 0.00005 -0.00015 -0.00018 -0.00004 0.00003 0.00000 0.00010 -0.00001 -0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00010 0.00017 0.00004 -0.00012 0.00008 -0.00001 -0.00010 0.00012 -0.00002 -0.00010 0.00018 -0.00009 -0.00007 -0.00002 0.00008 0.00008 -0.00015 0.00006 -0.00002 0.00010 -0.00008 -0.00003 0.00002 0.00001 0.00006 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00009 0.00011 -0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00006 -0.00006 0.00000 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00006 -0.00006 -0.00007 -0.00005 0.00001 0.00001 0.00002 -0.00002 -0.00010 0.00001 0.00001 0.00001 0.00001 0.00002 0.00004 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00008 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00006 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00007 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-0.00071 0.00267 0.00174 0.00181 0.00088 -0.00078 0.00122 -0.00084 0.00116 -0.00055 -0.00108 -0.00049 -0.00101 0.00023 0.00037 -0.00030 0.00024 -0.00039 -0.00014 0.00008 0.00033 0.00018 0.00089 -0.00033 0.00038 0.00010 0.00009 -0.00018 -0.00019 0.00017 -0.00187 0.00096 -0.00108 0.00157 0.00142 0.00053 0.00038 0.00018 0.00019 -0.00054 -0.00053 0.00003 -0.00016 0.00003 -0.00015 -0.00002 0.00016 -0.00004 0.00015 -0.00047 -0.00045 -0.00035 -0.00053 -0.00051 -0.00041 -0.00036 -0.00034 -0.00024 0.00019 -0.00027 -0.00041 0.00034 -0.00044 -0.00041 -0.00037 0.00028 0.00075 -0.00037 0.00001 0.00012 0.00026 0.00045 0.00011 -0.00033 -0.00057 -0.00010 0.00007 0.00000 0.00021 -0.00003 -0.00017 0.00004 -0.00004 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00041 0.00113 0.00018 -0.00045 0.00048 -0.00009 -0.00069 0.00078 -0.00003 -0.00021 0.00053 -0.00031 -0.00022 -0.00011 0.00034 0.00007 -0.00057 0.00032 -0.00010 0.00041 -0.00046 -0.00016 0.00011 0.00005 0.00027 -0.00016 -0.00010 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-0.00052 -0.00036 -0.00061 -0.00087 -0.00070 -0.00096 -0.00051 -0.00034 -0.00059 2.65359 2.79215 2.62237 1.88650 2.40782 2.65225 2.64559 1.94261 2.68312 2.61821 1.93631 2.61490 2.50039 2.71335 2.68617 2.65892 2.77212 2.66862 2.67888 2.06903 2.68159 2.06722 2.66058 2.06888 2.06855 2.88333 2.09580 2.09588 2.08836 2.08476 2.08466 2.06618 2.06130 1.96114 2.24115 2.03245 2.00099 2.14545 2.02415 2.11359 2.06124 2.04576 2.16729 2.06951 1.98619 2.19087 2.10609 1.98447 2.21665 2.07305 2.10056 2.09157 2.08582 2.09385 2.10252 2.08681 2.10127 2.08115 2.10064 2.09392 2.08688 2.10223 2.12289 2.17116 1.98893 1.86619 1.90256 1.90414 1.94482 1.94688 1.89835 1.96865 2.17114 2.14334 1.91866 1.93335 1.93260 1.89322 1.89298 1.89200 2.14490 2.04941 2.08885 -3.08686 0.04502 3.11395 -1.06470 1.00607 2.98034 -0.17336 -2.89289 0.28744 0.39798 -2.70488 -2.67322 0.61537 0.32134 -2.67325 -3.09598 0.02425 0.04701 -3.11594 0.03925 -3.10961 -3.10382 0.03052 3.03320 -0.09650 -0.00533 -3.13951 -0.01630 3.13448 3.08880 -0.04361 -3.13280 0.11916 0.04802 -2.98320 -3.12398 0.02202 0.00728 -3.12990 -0.00503 -3.12458 3.00271 -0.11684 0.01988 -3.13499 -2.96809 0.16022 -0.01645 -3.14057 3.01514 -0.10898 0.02529 -3.13470 -3.12068 0.00252 -0.02082 3.13933 3.10310 -0.01993 3.13965 -1.05140 1.04831 1.06230 -3.12876 -1.02905 -1.06307 1.02906 3.12876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000075 0.006216 0.001361 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.948429e-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 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 15 15 15 17 17 17 18 8 15 16 31 14 7 9 19 14 18 26 16 18 8 10 11 14 16 12 20 13 21 13 22 23 17 24 25 27 28 29 30 1.404 1.4778 1.388 0.9981 1.2743 1.4038 1.4002 1.0279 1.4193 1.3858 1.0246 1.3837 1.3229 1.4357 1.4214 1.4072 1.4674 1.4121 1.4176 1.0949 1.4189 1.094 1.408 1.0948 1.0947 1.5258 1.1091 1.1091 1.1051 1.1032 1.1032 1.0934 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 16 7 7 9 14 14 18 16 4 4 8 1 1 7 4 4 14 7 7 12 8 8 13 10 10 13 11 11 12 3 3 5 1 1 1 17 17 24 2 2 6 15 15 15 27 27 28 5 5 6 1 2 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 15 31 9 19 19 18 26 26 18 8 10 10 7 11 11 14 16 16 12 20 20 13 21 21 13 22 22 12 23 23 5 9 9 17 24 25 24 25 25 6 9 9 27 28 29 28 29 29 6 30 30 118.0832 112.3029 128.4124 116.5046 114.5838 122.9225 116.022 121.0554 118.1117 117.2266 124.1443 118.5919 113.8193 125.5312 120.6469 113.6493 127.0744 118.7629 120.3617 119.8207 119.5296 119.9797 120.4567 119.5631 120.3772 119.2455 120.3696 119.9775 119.5626 120.4519 121.6709 124.3451 113.9701 106.9129 108.9955 109.0974 111.4353 111.5634 108.7723 112.7725 124.4277 122.798 109.9138 110.7719 110.7312 108.4755 108.464 108.4149 122.8921 117.4018 119.7043 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 15 15 8 8 8 31 31 9 9 19 19 7 7 19 19 18 18 26 26 14 14 26 26 18 18 16 16 4 4 10 10 4 4 8 8 1 1 7 7 4 4 16 16 4 4 14 14 7 7 20 20 8 8 21 21 10 10 22 22 1 1 1 24 24 24 25 25 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 8 8 15 15 15 16 16 7 7 7 7 9 9 9 9 14 14 14 14 18 18 18 18 16 16 18 18 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 7 11 17 24 25 6 9 8 10 8 10 14 16 14 16 3 9 3 9 6 30 6 30 2 9 5 30 1 11 1 11 12 20 12 20 13 21 13 21 3 5 3 5 2 6 2 6 13 22 13 22 12 23 12 23 11 23 11 23 27 28 29 27 28 29 27 28 -176.7472 2.6687 178.3686 -61.058 57.585 171.0534 -9.4277 -165.6299 16.6248 22.9828 -154.7625 -153.2052 35.192 18.32 -153.2828 -177.3984 1.3036 2.6938 -178.6042 2.3273 -178.168 -177.7693 1.7354 173.9862 -5.5417 -0.3303 -179.8241 -0.89 179.6625 176.9849 -2.4626 -179.554 6.6373 2.7293 -171.0794 -178.9718 1.2641 0.4071 -179.357 -0.3455 -179.0075 172.0165 -6.6455 0.926 -179.6018 -170.2965 9.1758 -0.9589 -179.9532 172.8678 -6.1265 1.4189 -179.608 -178.8149 0.1583 -1.1497 179.8864 177.8332 -1.1307 179.919 -60.2203 60.0984 60.9151 -179.2242 -58.9055 -60.8806 58.9801 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:17,15,12,13,10,11,18,7,8,9,14,16,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:31OOO1NNN2C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s4;s7;s8;s10;s11s12;s3s5s9;s1;s2s6s9;s15;s5s6;s4;s10;s11;s12;s13;s15;s15;s5;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.362014 0.000000 4.167713 4.819685 0.000000 2.672111 2.825090 3.012004 0.000000 5.898977 4.079311 2.272677 3.793859 0.000000 6.380579 2.281164 4.100352 3.744195 2.394961 0.000000 2.344794 3.599510 3.538969 1.442410 4.544890 4.592878 0.000000 1.378656 4.913224 4.182350 2.472037 5.663713 5.971090 1.428300 0.000000 3.951376 2.421445 2.416945 1.439893 2.437015 2.462513 2.435153 3.669388 0.000000 3.631057 3.584767 4.220833 2.488842 4.750362 4.509146 1.397040 2.427036 2.943201 0.000000 2.462722 5.907065 5.252269 3.757664 6.713880 7.002630 2.459784 1.393260 4.848109 2.817664 0.000000 4.157349 4.857115 5.279144 3.763640 5.961969 5.806034 2.428039 2.784000 4.321287 1.402902 2.426967 0.000000 3.710652 5.872339 5.719295 4.252670 6.832346 6.921028 2.814908 2.408677 5.100366 2.427610 1.403021 1.392441 0.000000 4.439715 3.726624 1.210998 2.526523 1.464144 2.899042 3.274279 4.277340 1.448927 3.772717 5.399278 5.005902 5.695759 0.000000 1.465358 6.826471 5.043376 4.104895 7.028003 7.759376 3.676967 2.433562 5.303087 4.840050 2.900105 5.082855 4.291859 5.569453 0.000000 5.093733 1.346089 3.624041 2.424411 2.739794 1.402241 3.336396 4.699189 1.392775 3.440961 5.781303 4.813044 5.816790 2.464390 6.512928 0.000000 2.334029 7.284836 5.190957 4.589656 7.221179 8.086285 4.609275 3.631640 5.675583 5.920455 4.360928 6.389373 5.736465 5.807901 1.515624 6.900756 0.000000 6.665090 3.497712 3.550901 4.217140 1.392369 1.327178 5.028449 6.321168 2.781664 5.015252 7.353807 6.266311 7.319190 2.496675 7.930679 2.331977 8.178196 0.000000 2.196049 3.646827 2.874321 1.036856 4.090566 4.404713 2.059554 2.547199 2.049307 3.339350 3.936951 4.486655 4.720561 2.721319 3.518172 3.174131 3.732396 4.713720 0.000000 4.503354 2.947553 4.284791 2.734593 4.264427 3.684609 2.160184 3.422704 2.695288 1.089176 3.906706 2.159482 3.408993 3.576747 5.794037 2.800544 6.755884 4.277713 3.720544 0.000000 2.761480 6.903865 5.974774 4.634068 7.621582 8.025046 3.449308 2.165284 5.790732 3.902797 1.085205 3.406236 2.158430 6.263619 2.634017 6.785056 4.146741 8.339571 4.636841 4.991781 0.000000 5.245066 5.252516 6.009419 4.639162 6.409682 6.094729 3.407827 3.872279 4.991020 2.155399 3.413388 1.088284 2.155513 5.647428 6.150919 5.271753 7.472520 6.571385 5.447035 2.472898 4.304075 0.000000 4.608218 6.858521 6.691619 5.340931 7.809666 7.905506 3.903655 3.393525 6.166575 3.414499 2.156149 2.156303 1.088753 6.715166 4.959227 6.844746 6.457826 8.291202 5.789634 4.306400 2.474943 2.487047 0.000000 2.083691 7.264814 6.038588 4.713718 7.925277 8.441345 4.141291 2.786486 6.026057 5.181046 2.884607 5.226069 4.261547 6.463030 1.103270 7.130586 2.195466 8.735698 4.241133 6.192050 2.340557 6.258957 4.778087 0.000000 2.101272 7.256611 4.897650 4.486882 6.989239 7.962616 3.871145 2.634651 5.520862 4.875476 2.816229 4.966412 4.104279 5.572489 1.103305 6.802259 2.194162 7.996358 3.990615 5.847848 2.477023 5.983517 4.673851 1.817246 0.000000 6.487630 5.102534 2.469473 4.636020 1.024327 3.312091 5.305250 6.307040 3.364586 5.521234 7.308276 6.640449 7.445827 2.136095 7.484519 3.764065 7.606840 2.111006 4.812050 5.092441 8.160837 7.068194 8.381226 8.444774 7.337175 0.000000 3.321777 8.379575 6.076850 5.675708 8.183359 9.154035 5.618719 4.535205 6.742014 6.885415 5.054537 7.233631 6.444374 6.790304 2.170322 7.986047 1.095730 9.195731 4.822056 7.762458 4.635923 8.303706 7.048179 2.565360 2.590890 8.497867 0.000000 2.602074 7.070322 4.401214 4.362188 6.481784 7.579428 4.575146 3.841866 5.225355 5.902555 4.743975 6.522098 6.037498 5.131381 2.171421 6.508472 1.099662 7.525579 3.427399 6.633389 4.703876 7.589510 6.836651 3.108420 2.526020 6.774693 1.776441 0.000000 2.551186 7.015383 5.565243 4.529520 7.400026 8.004717 4.755382 3.914566 5.682404 6.110850 4.771334 6.689102 6.127395 6.007468 2.171055 6.778876 1.099132 8.226390 3.644373 6.885093 4.637887 7.775687 6.899523 2.553753 3.105277 7.878718 1.776548 1.762884 0.000000 7.755108 4.370268 4.421849 5.321867 2.150418 2.089609 6.102507 7.398395 3.886612 5.996117 8.393573 7.188186 8.290320 3.485535 8.998124 3.337936 9.216046 1.105008 5.803391 5.190381 9.384833 7.392708 9.226993 9.821492 9.025659 2.447394 10.216061 8.518385 9.275697 0.000000 4.615684 1.021102 4.873792 2.329172 4.605063 3.172466 3.025612 4.204389 2.494232 3.199140 5.198446 4.422839 5.277962 3.932638 6.073773 1.952481 6.575978 4.273658 3.129209 2.847519 6.145376 4.951247 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29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13227 0.85942 0.93825 0.90420 1.13773 1.06679 1.25017 0.32020 0.26378 0.42325 1.13231 0.85938 0.95506 0.88205 1.13127 1.26422 1.06386 0.31870 0.47801 0.26892 1.13241 0.85926 0.96914 0.83503 1.22018 1.05663 1.14426 0.36542 0.36243 0.27041 1.15927 0.83098 0.82252 0.82936 0.92113 0.96857 1.18399 0.09497 0.18441 0.46677 1.15928 0.83102 0.83944 0.72594 0.99087 1.10494 0.99255 0.12192 0.43106 0.16884 1.15973 0.83035 0.88967 0.72203 0.99954 0.90921 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0.48342 0.19115 0.51808 0.22832 0.51970 0.23445 0.51909 0.25205 0.51914 0.25400 0.51763 0.27383 0.51525 0.26431 0.48650 0.17873 0.51157 0.27646 0.50943 0.24989 0.50990 0.25803 0.50813 0.24135 0.45345 0.15295 -1.4002 -0.7250 -2.0149 2.5585 -86.2466 -99.4164 -111.0505 3.4490 -13.6667 -1.3516 12.6579 -0.5119 -12.1460 3.4490 -13.6667 -1.3516 -14.5598 24.0530 -52.5719 -13.7277 -8.1145 -111.3425 5.5663 3.5529 -11.4730 -13.3333 -3800.9324 -1327.9104 -880.6872 -71.7058 -324.2187 -119.4545 -190.0058 -85.0650 -257.4006 -897.2658 -880.2276 -396.0491 -72.8629 4.3380 -29.4630 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:17,15,12,13,10,11,18,7,8,9,14,16,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:31OOO1NNN2C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s4;s7;s8;s10;s11s12;s3s5s9;s1;s2s6s9;s15;s5s6;s4;s10;s11;s12;s13;s15;s15;s5;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.080687 0.000000 4.505877 4.878250 0.000000 2.645253 3.041163 2.757677 0.000000 6.094898 4.105794 2.353152 3.666423 0.000000 6.310242 2.308236 4.148999 3.772851 2.379427 0.000000 2.379175 3.163936 4.078527 1.403783 4.902602 4.548534 0.000000 1.404002 4.360070 4.873053 2.424023 6.089569 5.886691 1.435675 0.000000 4.006603 2.477283 2.426337 1.400209 2.420686 2.454725 2.524619 3.759715 0.000000 3.688730 2.925853 4.988950 2.496127 5.337023 4.505282 1.421351 2.456529 3.090061 0.000000 2.499589 5.111525 6.229284 3.722865 7.350642 6.901281 2.470058 1.407235 4.973732 2.833960 0.000000 4.225095 3.964720 6.327931 3.774681 6.750111 5.777251 2.463051 2.825811 4.496412 1.417575 2.447936 0.000000 3.771226 4.940911 6.857208 4.250104 7.635026 6.851561 2.848120 2.447296 5.271013 2.451667 1.418940 1.408007 0.000000 4.723681 3.780986 1.274319 2.400473 1.419253 2.877072 3.720445 4.795818 1.467403 4.396931 6.104061 5.804355 6.529885 0.000000 1.477796 6.452191 5.736363 4.120401 7.489176 7.766892 3.744841 2.471552 5.474024 4.923273 2.922351 5.157825 4.339779 6.106574 0.000000 4.993721 1.387986 3.664997 2.517690 2.728088 1.383709 3.195518 4.513701 1.412143 3.274530 5.531394 4.584302 5.557135 2.478232 6.449307 0.000000 2.413248 7.257514 5.686950 4.741856 7.635348 8.265221 4.777026 3.734995 5.961222 6.098770 4.416930 6.533967 5.826335 6.284520 1.525770 7.052314 0.000000 6.733544 3.527509 3.622690 4.172053 1.385761 1.322944 5.205230 6.510699 2.774406 5.352418 7.654852 6.707418 7.738184 2.464240 8.178071 2.321623 8.483548 0.000000 2.260336 3.989760 2.340454 1.027916 3.873110 4.484727 2.077289 2.580854 2.052988 3.356295 3.974458 4.520161 4.766753 2.476764 3.641700 3.347010 4.000807 4.652108 0.000000 4.555391 2.581212 4.863047 2.764548 4.800697 3.811339 2.183283 3.448925 2.853343 1.094868 3.923396 2.176738 3.435733 4.090660 5.878653 2.783824 6.949226 4.661504 3.712924 0.000000 2.784932 6.104985 6.967726 4.599351 8.263211 7.909269 3.464034 2.176625 5.912939 3.927843 1.093952 3.435234 2.177574 6.968022 2.613212 6.529553 4.130475 8.633975 4.680177 5.016541 0.000000 5.318835 4.334950 7.108460 4.663696 7.283851 6.096683 3.448644 3.920389 5.179627 2.173588 3.443071 1.094786 2.177084 6.483851 6.232273 5.055701 7.623409 7.088008 5.477947 2.494153 4.342558 0.000000 4.669273 5.852103 7.939431 5.344430 8.706119 7.832931 3.942727 3.435244 6.350783 3.445969 2.178143 2.177849 1.094650 7.618283 4.995845 6.568076 6.518256 8.764208 5.840216 4.341987 2.498750 2.516359 0.000000 2.116800 6.541639 6.533557 4.642801 8.089056 8.093893 4.100877 2.761430 5.960737 5.148480 2.868725 5.197842 4.235838 6.756177 1.109059 6.752950 2.189701 8.640678 4.332568 6.167071 2.351696 6.235407 4.757294 0.000000 2.118111 7.022410 6.181265 4.600668 8.017906 8.339769 4.054480 2.738419 5.992441 5.073559 2.855874 5.131118 4.200101 6.608384 1.109073 7.011052 2.191320 8.739381 4.153093 6.044900 2.384767 6.155094 4.732515 1.803253 0.000000 6.756417 5.127772 2.543560 4.474190 1.024640 3.299202 5.759996 6.878423 3.345153 6.256651 8.174898 7.669134 8.521863 2.083302 8.090242 3.752331 8.086460 2.105988 4.509109 5.726194 9.050422 8.212430 9.598243 8.761632 8.600105 0.000000 3.384599 8.283137 6.742924 5.824157 8.728599 9.358367 5.761737 4.602624 7.061378 7.028865 5.050856 7.324280 6.466600 7.380600 2.167466 8.134988 1.105123 9.585571 5.098087 7.928834 4.546160 8.397479 7.027426 2.535154 2.536852 9.155663 0.000000 2.668792 7.410348 5.110461 4.628930 7.240483 8.156219 4.851503 3.998042 5.783950 6.196079 4.833683 6.762891 6.191559 5.886178 2.176911 7.011125 1.103203 8.222396 3.749126 6.946475 4.683453 7.842200 6.950347 3.106837 2.536778 7.587043 1.791944 0.000000 2.667153 6.959040 5.529252 4.670089 7.319091 7.906279 4.888880 4.012312 5.751154 6.255572 4.839295 6.811310 6.213543 6.050852 2.176360 6.754530 1.103152 8.118338 3.945719 7.050863 4.664837 7.902848 6.964801 2.533725 3.107569 7.769093 1.791773 1.789663 0.000000 7.818850 4.398625 4.475868 5.263700 2.123777 2.092646 6.284241 7.601133 3.866764 6.356048 8.730016 7.680888 8.763461 3.427906 9.257129 3.323186 9.517602 1.093373 5.717292 5.592459 9.717800 7.981478 9.771048 9.718840 9.823386 2.419485 10.616419 9.231246 9.120972 0.000000 4.336767 0.998107 4.959778 2.649149 4.647419 3.179479 2.399254 3.486531 2.582111 2.157990 4.140448 3.108430 3.979437 4.028832 5.656724 1.993544 6.590892 4.299079 3.616586 2.153129 5.129604 3.611805 4.899715 5.696342 6.183633 5.663422 7.580572 6.812947 6.376197 5.248544 0.000000 0.6232228 0.2750539 0.2056022 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= 202 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 8071 LenP2D= 26431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -853.582540357523 -853.461108656880 0.121431700643 -853.812888206778 -0.351779549898 -853.868435799589 -0.055547592810 -853.912567753398 -0.044131953809 -853.917549707626 -0.004981954229 -853.918343381868 -0.000793674242 -853.918409697631 -0.000066315763 -853.918427332655 -0.000017635024 -853.918485572728 -0.000058240073 -853.918484658269 0.000000914459 -853.918485961231 -0.000001302962 -853.918485991775 -0.000000030544 -853.918486024943 -0.000000033168 -853.918486027005 -0.000000002062 -853.918486027113 -0.000000000108 -853.918486027135 -0.000000000022 -853.918486027171 -0.000000000036 -853.918486027 18 8.504834592104e+02 -4.582276550347e+03 1.583798253684e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.50866274e-01 -2.85240595e-01 -7.92724165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003290703 -0.009288486 -0.002087215 -0.024852714 -0.004129166 0.026696844 -0.057948801 -0.023098950 -0.055331279 -0.002060501 -0.000690566 -0.017573405 0.012090206 0.006479496 0.025075633 -0.000823203 0.000035165 -0.001534182 -0.006028868 -0.007336221 0.006773892 0.015542454 0.001344974 0.006201635 0.001690725 -0.001782452 0.011581996 0.007455472 0.002860788 0.001054979 -0.003845206 0.002198226 -0.001968647 0.005610730 0.009096081 0.001099086 -0.010681543 0.006597951 -0.000626890 0.053346883 0.018448052 0.034222277 0.006518471 -0.005838209 0.004737679 0.024063561 0.004346769 -0.021292397 -0.003036794 -0.007501890 -0.004164814 -0.004846975 -0.001799468 -0.005069241 -0.004001077 0.003773537 0.005561299 0.003813519 0.000723574 0.001188545 -0.005416983 -0.002153734 -0.001493352 0.000998017 0.004468730 0.000900587 -0.003070420 0.003285558 0.000210677 -0.005730927 -0.001106235 -0.001860214 -0.002926553 0.000892363 -0.002085367 -0.002473705 -0.000847208 -0.000851752 -0.005319223 -0.002459017 -0.002753444 0.001507164 0.002513839 -0.002657035 -0.001344772 0.000088438 0.004152239 -0.006384601 -0.001845567 -0.000011333 0.014864962 0.002723625 -0.008096802 0.057948801 0.013411571 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -853.937256160463 -853.937941123782 -0.000684963318 -853.937922993325 0.000018130456 -853.937946835290 -0.000023841965 -853.937952582700 -0.000005747409 -853.937949985019 0.000002597681 -853.937953067376 -0.000003082357 -853.937953088441 -0.000000021066 -853.937953123499 -0.000000035057 -853.937953130599 -0.000000007100 -853.937953130830 -0.000000000231 -853.937953130859 -0.000000000029 -853.937953130840 0.000000000020 -853.937953131 13 8.499960748419e+02 -4.552169636102e+03 1.568802110470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802548 -18.798247 -18.742347 -14.070333 -14.037230 -14.013908 -10.016167 -10.009190 -9.993477 -9.972734 -9.966660 -9.964446 -9.962820 -9.915501 -9.914145 -9.910561 -9.909851 -9.900235 -0.989026 -0.978786 -0.962804 -0.912925 -0.878802 -0.836766 -0.780832 -0.725401 -0.711995 -0.680736 -0.666245 -0.629890 -0.604446 -0.592036 -0.564845 -0.550203 -0.530935 -0.515835 -0.503846 -0.485088 -0.477709 -0.458230 -0.439294 -0.423223 -0.418547 -0.415594 -0.407424 -0.397230 -0.372486 -0.365573 -0.363285 -0.358098 -0.355563 -0.338934 -0.337938 -0.328455 -0.322487 -0.319087 -0.293747 -0.290694 -0.283490 -0.249974 -0.238041 -0.229204 -0.220186 -0.209290 -0.169336 -0.074861 -0.046255 -0.041128 -0.028567 0.035078 0.043485 0.062395 0.072480 0.076746 0.085512 0.091920 0.102865 0.108495 0.115855 0.124962 0.134474 0.138713 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22.528372 22.536896 22.578855 22.618922 22.643838 22.658214 22.673923 22.769168 31.425373 31.501624 31.537997 41.511263 41.554746 41.565250 29.116195 29.115809 29.117994 22.044100 22.044995 22.045419 15.956602 15.957350 15.956826 15.955205 15.959664 15.955050 15.955549 15.954524 15.954609 15.955859 15.956133 15.956309 2.445368 2.508845 2.318166 2.192228 2.000161 2.204791 1.591121 1.714050 1.627758 1.692778 1.733880 1.738422 1.798635 1.574688 1.624143 1.509671 1.597118 1.464338 1.799682 1.503368 1.537645 1.602592 1.052551 1.266773 1.358243 1.450579 1.544162 1.353484 1.377732 1.622081 2.077100 1.664991 1.210914 1.428791 1.313531 1.694066 1.474248 1.826585 2.040503 1.727201 1.426422 2.028488 1.957199 1.549772 2.311617 1.732462 1.770903 1.809199 1.978004 1.740409 1.659612 2.011924 1.301241 2.083803 2.043954 1.331389 1.195855 1.743898 1.782453 1.474528 1.615505 1.402659 1.465774 1.364107 1.645317 1.729777 1.257779 1.340199 2.038738 1.226044 1.864329 1.583587 2.002764 1.542369 1.212612 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80.070377 105.845892 105.841512 105.842563 8.499960748420D+02 PT3593.500S 2018-01-26T04:19:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.296044 -0.353783 -0.215177 -0.461972 -0.365849 -0.004399 0.214415 0.199174 -0.064547 -0.307375 -0.345132 -0.251632 -0.244476 0.168345 -0.238200 0.111039 -0.699676 -0.217901 0.325427 0.253594 0.245844 0.228859 0.226860 0.208542 0.220437 0.334772 0.211970 0.240682 0.232073 0.250527 0.393602 0.00000 -14.01391 -10.01617 -10.00919 -9.99348 -9.97273 -9.96666 -9.96445 -9.96282 -9.91550 -9.91415 -9.91056 -9.90985 -9.90023 -0.98903 -0.97879 -0.96280 -0.91292 -0.87880 -0.83677 -0.78083 -0.72540 -0.71200 -0.68074 -0.66625 -0.62989 -0.60445 -0.59204 -0.56484 -0.55020 -0.53094 -0.51584 -0.50385 -0.48509 -0.47771 -0.45823 -0.43929 -0.42322 -0.41855 -0.41559 -0.40742 -0.39723 -0.37249 -0.36557 -0.36329 -0.35810 -0.35556 -0.33893 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80255 -18.79825 -18.74235 -14.07033 -14.03723 -14.01391 -10.01617 -10.00919 -9.99348 -9.97273 -9.96666 -9.96445 -9.96282 -9.91550 -9.91415 -9.91056 -9.90985 -9.90023 -0.98903 -0.97879 -0.96280 -0.91292 -0.87880 -0.83677 -0.78083 -0.72540 -0.71200 -0.68074 -0.66625 -0.62989 -0.60445 -0.59204 -0.56484 -0.55020 -0.53094 -0.51584 -0.50385 -0.48509 -0.47771 -0.45823 -0.43929 -0.42322 -0.41855 -0.41559 -0.40742 -0.39723 -0.37249 -0.36557 -0.36329 -0.35810 -0.35556 -0.33893 -0.33794 -0.32845 -0.32249 -0.31909 -0.29375 -0.29069 -0.28349 -0.24997 -0.23804 -0.22920 -0.22019 -0.20929 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-0.07197 -0.60464 0.48058 -0.12533 0.44301 0.00267 -0.13039 -2.44316 -0.82397 0.47391 -0.91877 0.41548 0.37746 -0.88232 0.54515 -0.12505 1.36204 0.51755 -0.14521 -0.00601 0.01699 0.24897 -0.64072 -0.56862 0.14711 -0.01934 0.05395 0.39262 0.13994 -0.10239 0.10724 -0.05525 0.00364 -0.01786 0.03760 0.01265 0.00480 0.03082 -0.03802 0.01638 -0.02936 -0.00352 -0.05482 0.00481 -0.04114 0.01310 -0.00363 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85938 0.94095 0.91005 1.09916 1.06245 1.27216 0.29705 0.27075 0.45016 1.13232 0.85939 0.95286 0.89126 1.07244 1.26707 1.11360 0.23876 0.48198 0.36410 1.13252 0.85920 0.97070 0.86638 1.24440 1.06196 1.06913 0.42516 0.35923 0.29737 1.15902 0.83123 0.81125 0.75899 0.94791 1.06856 1.12649 0.09885 0.29112 0.34672 1.15921 0.83108 0.83764 0.70958 0.99073 1.09236 1.02944 0.11220 0.37065 0.20276 1.15970 0.83039 0.88852 0.71130 0.95710 0.93580 1.05703 -0.02128 0.27793 0.18952 1.17432 0.81404 0.75776 0.34098 0.86343 0.89813 0.83014 -0.04015 -0.03533 0.18598 1.17438 0.81388 0.76783 0.33428 0.94487 0.76801 0.83622 -0.00505 0.02091 0.17054 1.17421 0.81423 0.74892 0.32140 0.83071 0.88800 0.90560 -0.02115 0.21550 0.03874 1.17431 0.81410 0.74349 0.54319 0.93806 0.87528 0.82552 0.20846 0.04746 0.24824 1.17432 0.81411 0.74682 0.53686 0.92223 0.90157 0.81376 0.14486 0.04550 0.23447 1.17440 0.81416 0.75273 0.53300 0.90131 0.91651 0.79074 -0.02968 0.15871 0.22344 1.17438 0.81416 0.75013 0.54277 0.92295 0.89100 0.79745 0.06292 0.07236 0.22789 1.17446 0.81406 0.78309 0.21865 0.83019 0.81735 0.86503 0.09884 0.15538 0.13234 1.17443 0.81420 0.74839 0.60968 0.72633 0.89108 0.95969 0.07456 0.08246 0.15896 1.17436 0.81419 0.77324 0.26776 0.87108 0.84848 0.81747 0.04722 0.19519 0.11453 1.17421 0.81433 0.72507 0.69270 0.92788 0.86846 0.92472 0.20613 0.13447 0.21439 1.17437 0.81443 0.77641 0.42080 0.96171 0.79921 0.81851 0.12539 0.18914 0.15610 0.47527 0.16262 0.51296 0.18064 0.51601 0.23634 0.51525 0.25271 0.51542 0.25625 0.51461 0.27440 0.51418 0.27211 0.48607 0.17342 0.50722 0.28260 0.50793 0.25585 0.50811 0.25760 0.51254 0.23549 0.46766 0.14423 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.294423 -0.373783 -0.286056 -0.440134 -0.335659 0.013995 0.210691 0.174127 0.083848 -0.418112 -0.334487 -0.235307 -0.256016 0.110602 -0.239785 0.076487 -0.682378 -0.236097 0.362106 0.306395 0.247649 0.232034 0.228333 0.210992 0.213709 0.340513 0.210177 0.236215 0.234290 0.251966 0.388106 0.00000 -8.98411195e-01 -3.40061592e-01 -4.08675925e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2835 -0.8644 -1.0388 2.6534 -75.2552 -101.5368 -117.7224 0.6078 -12.7155 -1.7694 22.9162 -3.3654 -19.5509 0.6078 -12.7155 -1.7694 33.8857 20.7578 -33.8589 -25.1706 -48.6125 -71.7620 -21.7012 7.7702 1.8129 -19.1860 -3672.3009 -1430.2858 -920.4813 -152.7603 -202.1390 -63.1684 -334.1493 74.4545 -410.4057 -956.8206 -935.0574 -403.0298 -85.1917 18.3095 -42.1330 0 -853.9379531 4.721E-9 1.504E-4 17.0376649,-2.5020607,-14.5356042,0.451868,-9.4536583,-1.315496 C01 [X(C12H13N3O3)] -0.8984112 -0.3400616 -0.4086759 @ -0.000164725 -0.000072167 -0.000138557 0.000114056 -0.000309113 -0.000208240 0.000246112 0.000157297 0.000286750 0.000122503 0.000132745 0.000259525 0.000477826 0.000134994 0.000216162 -0.000007314 0.000106542 0.000089473 0.000371522 -0.000102340 -0.000138199 -0.000217585 0.000222096 0.000115774 0.000060597 -0.000125846 -0.000182800 0.000057591 -0.000057226 0.000101213 0.000040728 -0.000216410 -0.000124484 -0.000105315 -0.000068522 -0.000017475 0.000063489 0.000146574 0.000059628 -0.000658991 -0.000117997 -0.000208572 0.000189891 -0.000003861 0.000092903 -0.000112617 0.000262585 0.000138111 -0.000085926 0.000011705 0.000034206 -0.000048847 -0.000256172 -0.000249563 -0.000125014 -0.000049058 -0.000032869 -0.000064534 0.000103912 -0.000064746 0.000011093 0.000005950 0.000003325 0.000002409 0.000012720 0.000001515 0.000017128 -0.000002201 0.000002505 -0.000011238 -0.000004817 -0.000016851 -0.000000997 -0.000009818 -0.000021293 -0.000094364 -0.000028016 -0.000056222 0.000019655 -0.000022604 -0.000014601 0.000017109 -0.000010014 0.000000160 0.000013712 -0.000001068 -0.000014236 -0.000002161 0.000060519 0.000031364 -0.000125795 0.000099608 0.000056097 234.1466999999999 AuxInfo=1/0/N:17,15,12,13,10,11,18,7,8,9,14,16,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:31OOO1NNN2C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s4;s7;s8;s10;s11s12;s3s5s9;s1;s2s6s9;s15;s5s6;s4;s10;s11;s12;s13;s15;s15;s5;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000247429 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:17,15,12,13,10,11,18,7,8,9,14,16,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:31OOO1NNN2C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s4;s7;s8;s10;s11s12;s3s5s9;s1;s2s6s9;s15;s5s6;s4;s10;s11;s12;s13;s15;s15;s5;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7594.inp" -scrdir="/scratch/" chk=000247429-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 000247429 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000679 0.000158 0.048092 0.013625 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.819924e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1279.4335183438 206 484 206 65 65 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:17,15,12,13,10,11,18,7,8,9,14,16,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:31OOO1NNN2C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s4;s7;s8;s10;s11s12;s3s5s9;s1;s2s6s9;s15;s5s6;s4;s10;s11;s12;s13;s15;s15;s5;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.080687 0.000000 4.505877 4.878249 0.000000 2.645253 3.041163 2.757677 0.000000 6.094899 4.105793 2.353152 3.666423 0.000000 6.310242 2.308236 4.148999 3.772851 2.379427 0.000000 2.379175 3.163936 4.078526 1.403784 4.902603 4.548535 0.000000 1.404003 4.360070 4.873053 2.424023 6.089570 5.886691 1.435675 0.000000 4.006604 2.477283 2.426337 1.400209 2.420685 2.454725 2.524620 3.759715 0.000000 3.688730 2.925854 4.988949 2.496127 5.337023 4.505282 1.421351 2.456529 3.090061 0.000000 2.499590 5.111525 6.229283 3.722866 7.350642 6.901281 2.470058 1.407235 4.973733 2.833960 0.000000 4.225096 3.964721 6.327931 3.774681 6.750111 5.777251 2.463052 2.825811 4.496413 1.417575 2.447936 0.000000 3.771226 4.940911 6.857207 4.250104 7.635026 6.851561 2.848119 2.447296 5.271013 2.451666 1.418940 1.408007 0.000000 4.723681 3.780986 1.274319 2.400473 1.419253 2.877072 3.720445 4.795818 1.467403 4.396931 6.104061 5.804355 6.529885 0.000000 1.477797 6.452191 5.736363 4.120401 7.489177 7.766892 3.744840 2.471552 5.474024 4.923272 2.922351 5.157825 4.339778 6.106575 0.000000 4.993720 1.387986 3.664997 2.517690 2.728088 1.383709 3.195519 4.513701 1.412143 3.274530 5.531394 4.584302 5.557135 2.478232 6.449307 0.000000 2.413247 7.257513 5.686950 4.741856 7.635348 8.265220 4.777025 3.734995 5.961222 6.098769 4.416929 6.533967 5.826335 6.284520 1.525770 7.052314 0.000000 6.733544 3.527509 3.622691 4.172054 1.385761 1.322944 5.205231 6.510700 2.774406 5.352419 7.654852 6.707418 7.738184 2.464241 8.178072 2.321623 8.483548 0.000000 2.260336 3.989760 2.340454 1.027916 3.873111 4.484727 2.077289 2.580853 2.052989 3.356295 3.974457 4.520162 4.766752 2.476765 3.641699 3.347011 4.000806 4.652109 0.000000 4.555390 2.581212 4.863046 2.764547 4.800697 3.811338 2.183283 3.448924 2.853343 1.094868 3.923395 2.176738 3.435732 4.090659 5.878652 2.783824 6.949225 4.661504 3.712923 0.000000 2.784932 6.104985 6.967725 4.599351 8.263211 7.909268 3.464033 2.176625 5.912939 3.927843 1.093952 3.435235 2.177574 6.968022 2.613211 6.529553 4.130475 8.633976 4.680176 5.016540 0.000000 5.318835 4.334950 7.108460 4.663696 7.283850 6.096683 3.448645 3.920389 5.179628 2.173588 3.443072 1.094786 2.177085 6.483851 6.232273 5.055701 7.623409 7.088009 5.477947 2.494153 4.342559 0.000000 4.669273 5.852103 7.939430 5.344429 8.706118 7.832930 3.942727 3.435244 6.350783 3.445968 2.178143 2.177848 1.094650 7.618283 4.995845 6.568076 6.518255 8.764208 5.840215 4.341986 2.498750 2.516359 0.000000 2.116800 6.541640 6.533557 4.642802 8.089057 8.093893 4.100877 2.761431 5.960737 5.148480 2.868725 5.197843 4.235838 6.756177 1.109059 6.752951 2.189701 8.640678 4.332567 6.167071 2.351696 6.235408 4.757295 0.000000 2.118111 7.022410 6.181264 4.600669 8.017907 8.339770 4.054480 2.738420 5.992441 5.073559 2.855874 5.131118 4.200101 6.608384 1.109073 7.011052 2.191319 8.739381 4.153093 6.044900 2.384767 6.155095 4.732515 1.803253 0.000000 6.756417 5.127771 2.543560 4.474190 1.024640 3.299202 5.759996 6.878423 3.345152 6.256651 8.174897 7.669134 8.521863 2.083301 8.090242 3.752331 8.086460 2.105988 4.509110 5.726194 9.050421 8.212430 9.598243 8.761632 8.600105 0.000000 3.384598 8.283137 6.742923 5.824157 8.728599 9.358366 5.761737 4.602624 7.061378 7.028864 5.050856 7.324280 6.466599 7.380600 2.167466 8.134988 1.105123 9.585571 5.098086 7.928833 4.546160 8.397479 7.027426 2.535153 2.536851 9.155662 0.000000 2.668792 7.410347 5.110460 4.628930 7.240483 8.156218 4.851503 3.998042 5.783950 6.196079 4.833683 6.762892 6.191559 5.886178 2.176912 7.011124 1.103203 8.222396 3.749126 6.946474 4.683453 7.842200 6.950347 3.106837 2.536778 7.587043 1.791944 0.000000 2.667152 6.959040 5.529252 4.670089 7.319091 7.906279 4.888880 4.012312 5.751154 6.255571 4.839295 6.811310 6.213542 6.050852 2.176360 6.754530 1.103152 8.118339 3.945719 7.050862 4.664837 7.902848 6.964801 2.533724 3.107569 7.769093 1.791773 1.789662 0.000000 7.818850 4.398624 4.475868 5.263699 2.123776 2.092646 6.284242 7.601132 3.866764 6.356048 8.730015 7.680888 8.763461 3.427906 9.257128 3.323185 9.517601 1.093372 5.717292 5.592459 9.717799 7.981478 9.771047 9.718840 9.823386 2.419485 10.616418 9.231245 9.120972 0.000000 4.336767 0.998106 4.959778 2.649149 4.647418 3.179478 2.399255 3.486531 2.582112 2.157990 4.140449 3.108431 3.979438 4.028832 5.656724 1.993544 6.590892 4.299079 3.616586 2.153129 5.129604 3.611805 4.899715 5.696342 6.183634 5.663421 7.580572 6.812947 6.376198 5.248543 0.000000 C12H13N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.1466999999999 AuxInfo=1/0/N:17,15,12,13,10,11,18,7,8,9,14,16,5,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.1/rA:31OOO1NNN2C3C3C3C3C3C3C3C3CC3CC3HHHHHHHHHHHHH/rB:;;;;;s4;s1s7;s4;s7;s8;s10;s11s12;s3s5s9;s1;s2s6s9;s15;s5s6;s4;s10;s11;s12;s13;s15;s15;s5;s17;s17;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6232229 0.2750539 0.2056022 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= 9045 NPrTT= 46777 LenC2= 8071 LenP2D= 26431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.86D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 203 203 203 203 203 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -853.604066360562 -853.331956261915 0.272110098647 -853.771007342374 -0.439051080460 -853.813277416673 -0.042270074299 -853.914240765850 -0.100963349177 -853.935435123381 -0.021194357531 -853.937649137729 -0.002214014348 -853.937898430108 -0.000249292379 -853.937937951271 -0.000039521164 -853.937943116533 -0.000005165261 -853.937961018551 -0.000017902018 -853.937960954767 0.000000063784 -853.937961235611 -0.000000280844 -853.937961305682 -0.000000070071 -853.937961325616 -0.000000019934 -853.937961326398 -0.000000000782 -853.937961326417 -0.000000000019 -853.937961326470 -0.000000000053 -853.937961326464 0.000000000005 -853.937961326 19 8.499961333530e+02 -4.552169896710e+03 1.568802283687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747230. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 7.69D+02 2.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 1.70D+02 2.00D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 9.97D-01 8.95D-02. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 5.08D-04 1.73D-03. 73 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 1.78D-07 4.04D-05. 14 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 1.73D-11 3.65D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 2.30D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 462 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.124 -18.513 189.489 -4.659 -5.905 92.329 494.271 -20.265 412.025 -26.217 -44.705 172.049 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2010.300S 2018-01-26T04:27:47.000+01:00 -18.80256 -18.79825 -18.74235 -14.07034 -14.03723 -14.01391 -10.01617 -10.00919 -9.99348 -9.97273 -9.96666 -9.96444 -9.96281 -9.91549 -9.91414 -9.91055 -9.90984 -9.90023 -0.98902 -0.97878 -0.96281 -0.91293 -0.87880 -0.83677 -0.78083 -0.72540 -0.71199 -0.68073 -0.66624 -0.62989 -0.60445 -0.59204 -0.56484 -0.55020 -0.53094 -0.51583 -0.50385 -0.48509 -0.47771 -0.45823 -0.43929 -0.42322 -0.41855 -0.41559 -0.40742 -0.39723 -0.37248 -0.36557 -0.36329 -0.35810 -0.35556 -0.33893 -0.33794 -0.32845 -0.32248 -0.31908 -0.29375 -0.29069 -0.28349 -0.24998 -0.23804 -0.22920 -0.22019 -0.20929 -0.16934 -0.07486 -0.04625 -0.04112 -0.02857 0.03508 0.04348 0.06240 0.07248 0.07675 0.08552 0.09192 0.10287 0.10851 0.11586 0.12496 0.13448 0.13870 0.14440 0.15314 0.15509 0.16268 0.16957 0.17747 0.17832 0.18983 0.19695 0.20337 0.21319 0.23131 0.23420 0.23781 0.24893 0.25371 0.25558 0.26297 0.26877 0.27125 0.28267 0.29395 0.29932 0.30347 0.30919 0.31694 0.32266 0.33001 0.34105 0.35037 0.35693 0.36342 0.36904 0.38359 0.38685 0.39020 0.39463 0.40062 0.40947 0.42121 0.42596 0.43084 0.44086 0.44985 0.46456 0.47661 0.48327 0.50011 0.51620 0.52224 0.53033 0.53712 0.56073 0.58863 0.60392 0.60719 0.61850 0.63255 0.63814 0.65615 0.66858 0.67622 0.69840 0.70762 0.73293 0.75398 0.78068 0.79320 0.80698 0.81806 0.82949 0.84830 0.85669 0.86776 0.87770 0.88811 0.90322 0.92891 0.93925 0.96237 0.97124 0.99246 0.99924 1.01758 1.05078 1.05395 1.06252 1.06586 1.07377 1.07643 1.09946 1.12630 1.15589 1.17005 1.21039 1.22196 1.27131 1.30166 1.33180 1.34577 1.36560 1.47308 1.54286 1.67732 1.75534 1.78824 22.27968 22.34278 22.43191 22.49126 22.52837 22.53690 22.57886 22.61892 22.64384 22.65822 22.67393 22.76918 31.42537 31.50162 31.53799 41.51126 41.55474 41.56525 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H -0.294388 -0.373789 -0.286056 -0.440262 -0.335642 0.013983 0.210736 0.174038 0.083968 -0.418128 -0.334413 -0.235290 -0.255997 0.110580 -0.239808 0.076441 -0.682496 -0.236081 0.362148 0.306404 0.247637 0.232037 0.228317 0.211003 0.213727 0.340513 0.210203 0.236242 0.234318 0.251960 0.388095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N N C C C C C C C C C C C C -0.294388 0.014306 -0.286056 -0.078114 0.004871 0.013983 0.210736 0.174038 0.083968 -0.111724 -0.086775 -0.003253 -0.027680 0.110580 0.184922 0.076441 -0.001733 0.015879 0.00000 9.00246961e-01 4.83798497e-01 -2.12530396e-01 2.61123522e+02 -1.85129196e+01 1.89488920e+02 -4.65881993e+00 -5.90474905e+00 9.23294462e+01 -5.3756 -2.8321 -0.0010 -0.0006 -0.0005 6.8411 35.6874 47.3308 64.4538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6771 47.3177 64.4527 82.6175 106.4831 114.3551 156.7393 188.1605 214.4408 222.0749 240.4330 245.7483 287.6176 311.7810 327.2313 379.5089 398.7878 455.9330 465.5634 499.9480 525.5002 536.9989 543.5192 555.8660 590.4339 609.5505 632.2458 644.6920 708.5539 718.9365 735.7651 750.4842 753.6726 767.8661 813.7535 824.4803 854.4662 857.3707 874.0825 908.6299 926.8873 967.0635 1021.7084 1035.0528 1047.5883 1074.1436 1108.0023 1118.7920 1137.4881 1170.3472 1176.2246 1194.5523 1220.9345 1261.2360 1267.0384 1278.8062 1316.1229 1351.7075 1366.3408 1389.5485 1398.0493 1402.8080 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