Gaussian 09 GINC-KIMIK2020 CBGUSER 000250765 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.15859999999992 0 1 AuxInfo=1/0/N:10,13,14,17,15,16,11,12,6,7,5,9,8,2,4,3,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:32O1NNN2C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s1s4s6;s6;s7;s7;s3;s3;s11;s12;s15s16;s2;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28537.inp" -scrdir="/scratch/" chk=000250765.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 000250765 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 16 14 14 14 12 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 0 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 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 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 R33 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 9 5 8 18 8 13 14 8 9 6 7 9 10 11 12 19 20 21 15 22 16 23 24 25 26 27 28 29 17 30 17 31 32 1.21 1.415 1.4173 1.0195 1.4542 1.4951 1.494 1.3134 1.4369 1.3622 1.4832 1.4915 1.4874 1.4024 1.4024 1.1048 1.0981 1.0995 1.3974 1.0899 1.3975 1.0899 1.1011 1.1032 1.103 1.1007 1.1037 1.1041 1.399 1.0895 1.3989 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 5 5 8 8 8 13 8 2 2 6 5 5 9 5 5 11 2 2 3 1 1 4 6 6 6 19 19 20 7 7 15 7 7 16 3 3 3 24 24 25 3 3 3 27 27 28 11 11 17 12 12 17 15 15 16 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 8 18 18 13 14 14 9 6 7 7 9 10 10 11 12 12 3 4 4 4 6 6 19 20 21 20 21 21 15 22 22 16 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 17 31 31 16 32 32 118.6792 120.1137 121.1269 111.0307 112.0378 111.7905 121.7439 120.4343 114.8426 124.7231 120.5361 122.7113 116.7526 119.7739 119.8798 120.346 112.2022 122.801 124.9576 119.5341 124.6917 115.7731 111.0147 112.3014 111.2875 107.4883 106.7305 107.7601 119.6401 120.0073 120.3518 119.6412 120.1109 120.2453 110.148 108.3841 113.9081 107.5431 108.3347 108.3242 108.6577 109.2155 114.1528 108.0946 109.2512 107.3081 120.1406 119.8604 119.9988 120.1377 119.8525 120.0097 120.0939 119.9515 119.9544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 8 8 18 18 5 5 18 18 13 13 14 14 8 8 8 14 14 14 8 8 8 13 13 13 9 9 8 8 2 2 7 7 2 2 6 6 5 5 10 10 5 5 5 9 9 9 5 5 12 12 5 5 11 11 7 7 22 22 7 7 23 23 11 11 30 30 12 12 31 31 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 5 5 5 5 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 6 7 3 4 3 4 2 4 2 4 24 25 26 24 25 26 27 28 29 27 28 29 2 3 1 6 9 10 9 10 11 12 11 12 1 4 1 4 19 20 21 19 20 21 15 22 15 22 16 23 16 23 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 32 -0.161 179.8125 176.6189 -3.4075 177.3651 -0.4608 0.6191 -177.2068 87.8758 -94.354 -146.3432 31.427 -54.8684 -172.2733 67.081 179.2129 61.808 -58.8377 173.9534 56.2534 -63.8516 -60.6821 -178.3821 61.5129 1.7113 -175.8324 178.1637 -2.1926 -0.4556 179.5362 179.5736 -0.4346 -103.0087 77.1844 76.9636 -102.8434 -178.8121 1.5649 1.1956 -178.4274 164.2003 43.8349 -77.0722 -15.8075 -136.173 102.9199 179.9606 -0.3779 -0.2334 179.4282 179.9667 0.5519 0.1609 -179.254 0.1119 179.9539 -179.5485 0.2935 0.0333 -179.8045 179.4474 -0.3905 0.0812 179.9115 -179.7606 0.0697 -0.1543 -179.9846 179.6833 -0.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7968 LenP2D= 26278. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.01D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00217 0.00516 0.00669 0.00833 0.01024 0.01230 0.01422 0.01536 0.01697 0.01884 0.01973 0.02074 0.02101 0.02106 0.02107 0.02112 0.02114 0.02116 0.02133 0.02577 0.03477 0.05724 0.06797 0.07034 0.07123 0.07215 0.07611 0.07628 0.14729 0.15475 0.15714 0.15898 0.15956 0.15999 0.16000 0.16007 0.16032 0.16060 0.16080 0.16109 0.16129 0.16246 0.16369 0.21972 0.22000 0.22734 0.23487 0.24281 0.24449 0.24920 0.24997 0.25129 0.25432 0.26379 0.29825 0.31808 0.32682 0.33134 0.33175 0.33235 0.33305 0.33365 0.33575 0.33620 0.33672 0.33780 0.34051 0.34455 0.34780 0.34841 0.34868 0.34871 0.35037 0.35800 0.36932 0.39216 0.41138 0.41679 0.41857 0.42928 0.44247 0.45424 0.45858 0.46186 0.48807 0.50528 0.53486 0.61002 0.84502 RFO step: Lambda=-4.35302866D-08. 1 2 0.00071167 0.00000040 0.00000086 0.00000078 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 R33 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 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.40296 2.67572 2.64200 1.92849 2.62362 2.77316 2.78435 2.51547 2.67080 2.61281 2.81596 2.83381 2.85257 2.68481 2.68950 2.08593 2.08270 2.09192 2.66650 2.06861 2.66814 2.07300 2.09660 2.08002 2.09948 2.09146 2.07972 2.09145 2.67303 2.07012 2.67225 2.07043 2.07003 2.10995 2.05317 2.11454 2.12633 2.08394 2.07291 2.10190 2.07503 1.99336 2.21473 2.07867 2.17852 2.02569 2.11261 2.09988 2.07027 2.03993 2.13699 2.10626 2.11412 2.10617 2.06284 1.89871 1.96604 1.93778 1.91639 1.84308 1.89784 2.10513 2.08328 2.09457 2.10667 2.08946 2.08603 1.95707 1.89532 1.96621 1.87114 1.89979 1.86989 1.93295 1.87791 1.93245 1.90583 1.90287 1.91152 2.10044 2.08771 2.09500 2.09731 2.09022 2.09559 2.08654 2.09859 2.09806 -0.00085 -3.13075 -3.03092 0.12236 3.13150 -0.01327 -0.12555 3.01286 -0.03884 3.10588 3.10115 -0.03732 -0.99423 -3.05862 1.15620 2.14896 0.08457 -1.98380 2.07187 -0.00990 -2.09829 -1.07128 3.13014 1.04175 -0.00652 3.13177 -3.11434 0.03730 0.03179 -3.08247 -3.12313 0.04580 -2.31819 0.79149 0.83619 -2.33731 3.10139 -0.05021 -0.06518 3.06640 2.43421 0.30524 -1.82803 -0.68079 -2.80977 1.34016 3.11698 -0.00272 0.00676 -3.11294 -3.11769 0.07270 -0.00724 -3.10003 -0.00401 -3.13701 3.11555 -0.01746 0.00494 -3.12440 3.09782 -0.03152 0.00155 3.14111 3.13453 -0.00910 -0.00201 -3.14157 3.12728 -0.01227 0.00005 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0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00028 0.00037 0.00096 0.00106 -0.00014 -0.00036 -0.00084 -0.00106 -0.00023 -0.00001 -0.00080 -0.00059 0.00111 0.00108 0.00104 0.00168 0.00165 0.00161 0.00051 0.00056 0.00046 -0.00004 0.00000 -0.00010 0.00002 -0.00021 0.00047 0.00037 0.00011 0.00010 0.00000 0.00000 -0.00026 -0.00028 -0.00016 -0.00017 -0.00053 -0.00043 -0.00052 -0.00042 0.00045 0.00041 0.00046 0.00045 0.00041 0.00045 0.00000 0.00004 0.00002 0.00006 -0.00004 -0.00006 -0.00005 -0.00008 0.00002 0.00007 -0.00002 0.00003 0.00004 0.00006 0.00006 0.00008 -0.00003 -0.00001 -0.00008 -0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 0.00003 0.00008 -0.00002 0.00013 0.00002 0.00006 -0.00001 0.00005 -0.00001 0.00000 -0.00006 0.00000 -0.00001 0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 -0.00010 0.00009 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00001 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-0.00045 -0.00038 -0.00037 -0.00030 -0.00030 0.00155 0.00158 0.00160 0.00147 0.00150 0.00151 0.00002 0.00017 -0.00002 0.00012 -0.00010 0.00000 -0.00005 0.00005 0.00008 0.00007 -0.00007 -0.00008 0.00007 0.00007 -0.00003 -0.00003 -0.00005 -0.00007 -0.00005 -0.00006 -0.00002 0.00000 -0.00002 0.00000 2.40297 2.67574 2.64214 1.92848 2.62368 2.77314 2.78438 2.51548 2.67086 2.61283 2.81597 2.83372 2.85258 2.68481 2.68953 2.08591 2.08271 2.09192 2.66647 2.06858 2.66812 2.07299 2.09657 2.08000 2.09951 2.09143 2.07973 2.09148 2.67301 2.07011 2.67223 2.07042 2.07003 2.10994 2.05317 2.11445 2.12625 2.08404 2.07289 2.10190 2.07504 1.99332 2.21475 2.07868 2.17857 2.02564 2.11270 2.09980 2.07026 2.03984 2.13694 2.10640 2.11406 2.10621 2.06286 1.89870 1.96603 1.93784 1.91638 1.84310 1.89780 2.10512 2.08329 2.09457 2.10667 2.08943 2.08605 1.95689 1.89533 1.96631 1.87124 1.89979 1.86987 1.93289 1.87791 1.93260 1.90591 1.90285 1.91137 2.10045 2.08774 2.09497 2.09730 2.09026 2.09556 2.08655 2.09858 2.09806 -0.00066 -3.13051 -3.02969 0.12365 3.13135 -0.01358 -0.12678 3.01148 -0.03894 3.10592 3.10047 -0.03786 -0.99402 -3.05842 1.15635 2.14975 0.08534 -1.98307 2.07335 -0.00847 -2.09677 -1.07037 3.13100 1.04270 -0.00645 3.13169 -3.11408 0.03757 0.03194 -3.08240 -3.12306 0.04579 -2.31876 0.79097 0.83569 -2.33775 3.10102 -0.05058 -0.06548 3.06611 2.43576 0.30682 -1.82643 -0.67932 -2.80827 1.34167 3.11700 -0.00255 0.00674 -3.11281 -3.11779 0.07270 -0.00729 -3.09998 -0.00393 -3.13695 3.11548 -0.01753 0.00501 -3.12433 3.09779 -0.03154 0.00150 3.14104 3.13448 -0.00916 -0.00203 -3.14158 3.12727 -0.01228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000012 0.002588 0.000712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.056920e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 9 5 8 18 8 13 14 8 9 6 7 9 10 11 12 19 20 21 15 22 16 23 24 25 26 27 28 29 17 30 17 31 32 1.2716 1.4159 1.3981 1.0205 1.3884 1.4675 1.4734 1.3311 1.4133 1.3826 1.4901 1.4996 1.5095 1.4207 1.4232 1.1038 1.1021 1.107 1.411 1.0947 1.4119 1.097 1.1095 1.1007 1.111 1.1068 1.1005 1.1067 1.4145 1.0955 1.4141 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 5 5 8 8 8 13 8 2 2 6 5 5 9 5 5 11 2 2 3 1 1 4 6 6 6 19 19 20 7 7 15 7 7 16 3 3 3 24 24 25 3 3 3 27 27 28 11 11 17 12 12 17 15 15 16 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 8 18 18 13 14 14 9 6 7 7 9 10 10 11 12 12 3 4 4 4 6 6 19 20 21 20 21 21 15 22 22 16 23 23 24 25 26 25 26 26 27 28 29 28 29 29 17 30 30 17 31 31 16 32 32 120.8914 117.6378 121.1541 121.8298 119.4012 118.7689 120.4297 118.8906 114.2109 126.8946 119.0993 124.8202 116.0634 121.0439 120.314 118.6175 116.8794 122.4407 120.6797 121.1304 120.6748 118.1922 108.7883 112.6456 111.0264 109.801 105.6006 108.7381 120.6148 119.3632 120.0101 120.7034 119.7172 119.5208 112.132 108.594 112.6555 107.2082 108.8501 107.1367 110.7499 107.5965 110.7211 109.196 109.0264 109.5219 120.3463 119.617 120.0349 120.167 119.7608 120.0685 119.5497 120.2401 120.2102 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 8 8 18 18 5 5 18 18 13 13 14 14 8 8 8 14 14 14 8 8 8 13 13 13 9 9 8 8 2 2 7 7 2 2 6 6 5 5 10 10 5 5 5 9 9 9 5 5 12 12 5 5 11 11 7 7 22 22 7 7 23 23 11 11 30 30 12 12 31 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 5 5 5 5 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 8 8 9 9 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 6 7 3 4 3 4 2 4 2 4 24 25 26 24 25 26 27 28 29 27 28 29 2 3 1 6 9 10 9 10 11 12 11 12 1 4 1 4 19 20 21 19 20 21 15 22 15 22 16 23 16 23 17 30 17 30 17 31 17 31 16 32 16 32 15 32 15 -0.0484 -179.379 -173.6587 7.0107 179.422 -0.7605 -7.1935 172.624 -2.2252 177.9538 177.6829 -2.138 -56.9652 -175.2459 66.2453 123.1261 4.8454 -113.6634 118.7093 -0.5672 -120.2232 -61.3798 179.3437 59.6877 -0.3733 179.4374 -178.4388 2.1372 1.8212 -176.6126 -178.9422 2.624 -132.8228 45.3493 47.9101 -133.9178 177.6966 -2.8766 -3.7347 175.6921 139.4701 17.4888 -104.7382 -39.0064 -160.9877 76.7853 178.5899 -0.1557 0.3875 -178.3581 -178.6305 4.1657 -0.4145 -177.6184 -0.2295 -179.7377 178.508 -1.0002 0.2828 -179.0151 177.492 -1.8058 0.089 179.9725 179.5952 -0.5213 -0.1154 -179.999 179.1802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.15859999999992 AuxInfo=1/0/N:10,13,14,17,15,16,11,12,6,7,5,9,8,2,4,3,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:32O1NNN2C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s1s4s6;s6;s7;s7;s3;s3;s11;s12;s15s16;s2;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.046472 0.000000 4.742874 2.383453 0.000000 2.289778 2.398036 2.455244 0.000000 3.598761 1.415021 3.700478 2.811248 0.000000 2.396511 2.410559 4.230306 2.480578 1.362232 0.000000 4.911016 2.442490 4.817870 4.287937 1.483223 2.521391 0.000000 3.482662 1.417293 1.454151 1.313408 2.436371 2.786079 3.754232 0.000000 1.210017 2.837587 3.774075 1.436933 2.478917 1.491540 3.880650 2.403269 0.000000 2.869298 3.797250 5.717517 3.825654 2.501597 1.487407 3.011084 4.271438 2.536604 0.000000 5.600161 3.395600 5.685970 5.142638 2.496514 3.294833 1.402415 4.655161 4.659644 3.463147 0.000000 5.776122 3.184808 5.391886 5.117785 2.497841 3.476517 1.402406 4.495101 4.773385 3.842252 2.433270 0.000000 5.485759 3.148875 1.495067 3.295368 4.424718 4.992826 5.424725 2.431085 4.565302 6.437810 5.981496 6.194478 0.000000 4.959943 3.628888 1.493999 2.861863 4.799793 5.055531 6.028213 2.444772 4.250759 6.495239 7.008978 6.487812 2.474987 0.000000 6.917548 4.606967 6.874073 6.502805 3.777447 4.589613 2.420319 5.942768 6.006489 4.539954 1.397418 2.802041 7.142780 8.222381 0.000000 7.059898 4.454983 6.634499 6.483409 3.778414 4.720984 2.420403 5.819155 6.094661 4.833594 2.802103 1.397507 7.322225 7.785191 2.424189 0.000000 7.555908 5.037900 7.286452 7.076571 4.276688 5.174925 2.793465 6.435036 6.617622 5.128045 2.423476 2.423436 7.741255 8.564378 1.398992 1.398897 0.000000 5.064155 1.019530 2.538411 3.310380 2.118806 3.327442 2.592374 2.131214 3.855877 4.615816 3.471709 3.083406 3.156974 3.888396 4.484611 4.193193 4.782745 0.000000 2.437577 4.548730 6.186856 4.016206 3.393446 2.147472 4.072635 4.743877 2.592735 1.104826 4.564452 4.804484 6.965497 6.752476 5.619965 5.815104 6.170628 5.448537 0.000000 3.773202 4.131915 6.223106 4.561179 2.763511 2.158202 2.819712 4.827356 3.375173 1.098104 3.361996 3.297659 7.050336 7.023396 4.191234 4.139071 4.526059 4.804402 1.776411 0.000000 3.441224 4.244110 6.209360 4.386642 2.952384 2.146781 3.234421 4.785068 3.158609 1.099479 3.218786 4.264017 6.706278 7.111892 4.240641 5.076236 5.067836 5.004546 1.768860 1.775174 0.000000 5.323369 3.539419 5.658869 4.958223 2.705946 3.256519 2.164153 4.598957 4.460317 3.427960 1.089922 3.419716 5.753059 6.991594 2.163320 3.891997 3.413196 3.761735 4.466047 3.635307 2.924879 0.000000 5.648070 3.175623 5.125848 4.914550 2.709928 3.576975 2.165203 4.309928 4.670208 4.082047 3.420355 1.089865 6.143260 6.036200 3.891868 2.162223 3.412379 3.107166 4.892012 3.528055 4.736231 4.318788 0.000000 5.703965 2.884724 2.140487 3.641935 4.073165 4.816898 4.858100 2.652865 4.689932 6.192147 5.224411 5.703581 1.101091 3.429352 6.313809 6.715132 6.982176 2.734429 6.857699 6.761697 6.329087 4.963821 5.828333 0.000000 6.501571 4.019738 2.119570 4.270316 5.370448 6.022800 6.270847 3.368484 5.596166 7.483088 6.841386 6.909490 1.103180 2.719676 7.914375 7.974058 8.427153 3.827551 8.018637 8.043906 7.776762 6.674413 6.801160 1.778112 0.000000 5.240578 3.745674 2.188278 3.255853 4.844779 5.155296 5.972654 2.804295 4.499253 6.537741 6.435090 6.887416 1.103029 2.779747 7.672788 8.055222 8.402152 3.978364 6.948195 7.287273 6.734135 6.043857 6.874891 1.786947 1.788521 0.000000 6.056545 4.414420 2.120340 3.939339 5.690842 6.077184 6.811189 3.379464 5.338584 7.534815 7.768343 7.186711 2.713377 1.100734 8.915686 8.416425 9.205052 4.463230 7.833198 8.024604 8.132471 7.778394 6.716360 3.711977 2.491094 3.112390 0.000000 4.810346 3.718706 2.129691 2.946519 4.738099 4.923450 5.944820 2.667596 4.151461 6.290732 7.078148 6.223486 3.424155 1.103700 8.257778 7.541380 8.460585 4.026948 6.480018 6.706727 7.046785 7.188591 5.615342 4.253559 3.709107 3.796585 1.784494 0.000000 4.613913 4.167583 2.191121 2.756909 5.188771 5.190859 6.540124 2.800355 4.125742 6.566356 7.441991 7.148025 2.803898 1.104118 8.733296 8.485627 9.196677 4.608566 6.685419 7.227099 7.135675 7.289033 6.749539 3.813998 3.159399 2.657485 1.797808 1.778295 0.000000 7.598854 5.458371 7.654917 7.267100 4.652290 5.367142 3.408360 6.742368 6.745669 5.208352 2.157750 3.891547 7.760229 9.044778 1.089511 3.411172 2.160642 5.338271 6.255398 4.939990 4.706201 2.490628 4.981367 6.855433 8.527545 8.222265 9.726227 9.160697 9.504833 0.000000 7.827719 5.229404 7.269656 7.236116 4.653562 5.565684 3.408391 6.547955 6.884523 5.658062 3.891621 2.157758 8.052536 8.328755 3.411273 1.089527 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4.583111 4.861972 2.740731 3.926041 2.185596 3.962712 4.909554 4.744028 3.441908 1.096985 4.305845 5.987664 3.917600 2.173307 3.439423 2.431351 5.373232 4.375376 5.574301 4.347939 0.000000 6.276263 2.774534 2.147381 4.075709 4.090202 5.074547 4.641873 2.824572 5.089538 6.496729 5.928574 4.312646 1.109473 3.302577 6.755940 5.396600 6.534905 2.273704 6.982392 6.707185 7.173032 6.456095 3.549579 0.000000 6.796824 3.873208 2.096463 4.457851 5.288260 6.080874 6.049733 3.382075 5.735684 7.581130 7.226831 5.936542 1.100698 2.541645 8.140006 7.022013 8.055375 3.518935 8.027824 7.977137 8.116460 7.582864 5.274825 1.779054 0.000000 6.350748 2.873259 2.154962 4.143901 4.207090 5.192834 4.763996 2.893583 5.175843 6.642945 5.778383 4.769861 1.110997 3.250532 6.633274 5.778379 6.638498 2.278766 7.292811 6.950348 7.067763 6.125597 4.373634 1.806031 1.779465 0.000000 5.623126 4.378717 2.133386 3.532288 5.585968 5.818991 6.785939 3.197587 4.914791 7.245505 7.993608 6.974368 2.839821 1.106753 9.159995 8.287587 9.296033 4.625695 7.364388 7.891147 7.789993 8.139874 6.283754 3.383864 2.564271 3.768278 0.000000 4.118037 3.885021 2.088674 2.248949 4.836498 4.738406 6.222477 2.492895 3.582143 6.086051 7.252028 6.769842 3.430164 1.100538 8.550980 8.147827 8.951704 4.442499 6.177031 6.895960 6.465793 7.174970 6.304960 4.117161 3.608802 4.080716 1.799183 0.000000 5.656081 4.363786 2.133022 3.569651 5.581925 5.838743 6.770070 3.206264 4.943136 7.287802 7.776970 7.168739 2.827293 1.106748 8.959853 8.439222 9.260635 4.550173 7.578449 8.001772 7.604246 7.776323 6.695569 3.804715 2.603789 3.276311 1.802342 1.802809 0.000000 7.466815 5.719737 8.014304 7.412675 4.704709 5.277228 3.448410 6.987587 6.711044 4.967478 2.172304 3.916666 8.017092 9.356244 1.095460 3.438405 2.179913 5.641450 5.956272 4.218012 4.946737 2.499981 5.013049 7.770670 9.083632 7.514206 10.089918 9.376514 9.781542 0.000000 8.197469 4.992662 6.887060 7.223895 4.700640 5.856057 3.453278 6.317901 7.096915 6.263436 3.920390 2.174775 6.348945 8.336537 3.438824 1.095624 2.180040 4.470037 7.004747 5.541773 6.943822 5.014903 2.496477 5.575634 7.245585 6.142545 8.649218 8.717910 8.927158 4.346853 0.000000 8.766128 6.135036 8.324183 8.250061 5.434491 6.375520 3.944640 7.529298 7.811633 6.357134 3.443931 3.442658 7.963154 9.779646 2.182075 2.181385 1.095413 5.753031 7.243565 5.485599 6.709958 4.346912 4.343669 7.428270 8.950490 7.525300 10.308942 10.019331 10.268905 2.514504 2.514250 0.000000 0.7176317 0.3124877 0.2273473 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= 195 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7964 LenP2D= 26280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.03D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -742.511767772612 -741.867441989619 0.644325782993 -742.543547495557 -0.676105505938 -742.837640576051 -0.294093080494 -742.838663681356 -0.001023105305 -742.869120165203 -0.030456483847 -742.869670892304 -0.000550727100 -742.869756290899 -0.000085398596 -742.869785243400 -0.000028952500 -742.869795882210 -0.000010638810 -742.869811157506 -0.000015275297 -742.869812730744 -0.000001573238 -742.869868918721 -0.000056187977 -742.869869190425 -0.000000271704 -742.869869188791 0.000000001634 -742.869869342866 -0.000000154075 -742.869869376118 -0.000000033252 -742.869869377398 -0.000000001280 -742.869869377519 -0.000000000121 -742.869869377561 -0.000000000042 -742.869869377540 0.000000000021 -742.869869378 21 7.397274476732e+02 -4.035091037341e+03 1.399658637643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79187648e+00 -2.18544330e+00 1.49792941e-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 32 8 7 7 7 6 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 1 1 0.029516486 0.073103063 -0.011109317 0.012518490 0.018187936 -0.004173167 0.005422672 0.017153170 -0.008614569 0.007049693 -0.010931841 0.004088181 0.002285343 -0.024456114 0.001629530 0.013858971 0.011470453 -0.002062096 0.010548266 0.003821203 -0.001557977 -0.017073289 -0.013753767 0.007037968 -0.027987825 -0.070739487 0.010140270 -0.006108081 0.014028675 0.001335379 0.000989492 0.001404228 -0.006752204 0.003068057 -0.001329316 0.006646614 -0.003621761 -0.009649812 0.005049271 -0.002438363 0.000065054 0.004833956 -0.006047793 -0.000529669 -0.009398981 -0.005027459 -0.002075633 0.010091166 -0.010971925 -0.002509629 0.000935551 0.002381355 -0.002389991 0.001868189 0.002363288 -0.002962366 -0.000597598 -0.004653932 -0.000935697 0.001487207 -0.002926622 0.000980662 -0.003961819 0.002051927 0.000526479 -0.003051940 0.002548204 0.000568524 0.002983547 -0.001949098 0.000308970 -0.000664135 0.000333583 -0.000789913 0.000031697 0.003215205 0.005078447 -0.001396849 -0.000223848 -0.002875660 -0.000512515 -0.000692360 -0.000337765 -0.000953541 -0.000138272 0.001285384 -0.003919489 -0.002377569 -0.000272228 -0.003347071 -0.001850187 -0.000583817 0.003620711 -0.004062650 -0.000859543 0.000294030 0.073103063 0.012920217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.892363643854 -742.892371045259 -0.000007401404 -742.892370952108 0.000000093151 -742.892371079969 -0.000000127861 -742.892371086450 -0.000000006482 -742.892371088587 -0.000000002137 -742.892371088717 -0.000000000130 -742.892371088758 -0.000000000041 -742.892371088761 -0.000000000003 -742.892371089 9 7.392356574493e+02 -4.028062993306e+03 1.396410764451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 -18.701087 -14.058448 -14.042967 -13.971122 -10.016459 -9.970880 -9.965085 -9.955378 -9.939292 -9.927654 -9.925998 -9.924694 -9.924067 -9.923765 -9.923668 -9.912731 -9.880003 -0.940906 -0.903134 -0.866459 -0.810511 -0.793944 -0.736894 -0.695925 -0.691386 -0.675398 -0.658456 -0.613512 -0.584247 -0.567377 -0.555051 -0.540990 -0.512649 -0.491290 -0.465702 -0.456854 -0.440059 -0.431533 -0.421940 -0.417540 -0.395113 -0.393625 -0.386764 -0.376159 -0.373777 -0.354395 -0.352340 -0.347597 -0.344176 -0.335413 -0.325882 -0.321251 -0.310222 -0.309513 -0.281012 -0.245951 -0.242623 -0.205770 -0.192097 -0.188865 -0.170297 -0.075071 -0.057659 -0.028567 -0.021170 0.033922 0.062392 0.073917 0.079803 0.085155 0.090300 0.093608 0.111227 0.116205 0.118438 0.126509 0.128345 0.137092 0.141309 0.149525 0.155713 0.161814 0.168356 0.180937 0.184919 0.191224 0.193673 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6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13252 0.85918 0.97310 0.85988 1.28762 1.07354 1.01057 0.41698 0.25781 0.38174 1.15909 0.83117 0.82035 0.75159 0.97337 0.98965 1.17168 0.11567 0.20497 0.47598 1.15909 0.83124 0.81085 0.68655 0.94781 0.93275 1.21736 0.07672 0.04877 0.43385 1.15964 0.83043 0.87603 0.71607 1.13390 0.90111 0.93217 0.32746 -0.13561 0.32117 1.17436 0.81386 0.75724 0.36479 0.86913 0.88280 0.82185 -0.12009 -0.05855 0.23333 1.17436 0.81393 0.74773 0.46338 0.89868 0.90235 0.78602 -0.00878 -0.07146 0.22714 1.17434 0.81385 0.75128 0.46016 0.89665 0.84160 0.86756 -0.10452 0.08309 -0.08067 1.17437 0.81443 0.77880 0.17068 0.82679 0.90406 0.81680 0.12307 -0.01992 0.17991 1.17451 0.81401 0.78555 0.29777 0.89076 0.85641 0.75118 0.23493 0.05376 0.19635 1.17418 0.81430 0.72202 0.73799 0.91577 0.89157 0.92891 0.19792 0.17972 0.23952 1.17440 0.81398 0.75397 0.56049 0.90903 0.83731 0.86204 0.05028 0.21868 0.19496 1.17438 0.81401 0.74956 0.56143 0.91918 0.82968 0.86357 0.13186 0.19592 0.18885 1.17424 0.81441 0.73087 0.71484 0.94557 0.80258 0.94547 0.22476 0.11022 0.20793 1.17425 0.81437 0.73243 0.71326 0.74424 1.00030 0.94372 0.07250 0.24743 0.19605 1.17442 0.81413 0.75554 0.52827 0.91647 0.82524 0.86256 0.07355 0.13400 0.14869 1.17442 0.81414 0.75530 0.52812 0.90499 0.83480 0.86361 0.00442 0.20242 0.14417 1.17443 0.81416 0.75624 0.53687 0.92979 0.82378 0.84642 0.14569 0.14003 0.06840 0.49317 0.16278 0.50412 0.23149 0.51106 0.26315 0.50654 0.25750 0.51505 0.22386 0.51582 0.23337 0.51001 0.25556 0.51061 0.23690 0.51006 0.25654 0.51164 0.26544 0.49922 0.18491 0.51180 0.26642 0.51533 0.25079 0.51563 0.25316 0.51524 0.24942 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 32 O N N N C 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 H H -0.252951 -0.493511 -0.144998 -0.062359 0.261276 0.066663 0.296650 0.231003 -0.055220 -0.801893 -0.375131 -0.428457 -0.670890 -0.638543 -0.232867 -0.226386 -0.235798 0.344051 0.264390 0.225790 0.235959 0.261088 0.250808 0.234431 0.252490 0.233397 0.222925 0.315879 0.221780 0.233887 0.231201 0.235336 0.00000 -1.57202114e+00 -3.24465896e+00 2.02015495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9957 -8.2471 0.5135 9.1784 -95.3988 -103.0625 -98.7694 -21.2041 3.8797 -3.5549 3.6781 -3.9856 0.3075 -21.2041 3.8797 -3.5549 -56.0545 -58.3472 9.5164 -25.0851 -74.5599 0.2937 -9.3040 3.9020 15.8466 15.1485 -3861.4093 -1874.1582 -290.0255 -87.5745 12.3483 -160.9192 127.8562 -53.7459 108.6248 -1039.6491 -745.3640 -332.9297 0.3114 -14.0158 7.4910 0 -742.8923711 3.235E-9 1.489E-5 2.7345812,-2.9632021,0.2286209,-15.7647116,2.8844456,-2.6430078 C01 [X(C13H15N3O1)] -1.5720211 -3.244659 0.2020155 @ 0.000019213 0.000041480 -0.000000921 -0.000012577 -0.000030953 0.000021495 0.000034076 -0.000003882 0.000018556 -0.000008543 0.000023290 -0.000015692 -0.000024321 0.000016504 -0.000001534 0.000021783 0.000000918 0.000001221 0.000015084 0.000018248 -0.000028871 0.000019783 0.000012378 0.000017468 -0.000058450 -0.000041203 0.000011503 0.000014300 -0.000009055 -0.000001608 -0.000014419 0.000006474 0.000010931 -0.000009605 -0.000025131 -0.000000490 -0.000010782 -0.000017482 -0.000024310 0.000025061 -0.000023917 0.000009921 0.000013338 0.000000266 0.000000427 0.000012233 0.000000722 0.000002595 -0.000001667 -0.000003243 0.000000284 0.000004675 0.000004521 -0.000021036 -0.000002752 0.000003041 -0.000002120 0.000004460 0.000008569 0.000019326 -0.000008973 -0.000000126 0.000001829 -0.000006579 -0.000011796 0.000000016 -0.000004326 0.000000667 0.000002111 -0.000000287 0.000006283 0.000008884 -0.000009527 0.000014398 -0.000005752 -0.000006231 -0.000003738 -0.000002633 -0.000005623 -0.000001131 -0.000004596 -0.000001754 0.000005929 -0.000009787 0.000007389 0.000015744 -0.000004894 -0.000003195 -0.000002825 0.000003278 -0.000002851 -0.000003556 -0.000004959 0.000001066 -0.000001396 -0.000000643 214.15859999999992 AuxInfo=1/0/N:10,13,14,17,15,16,11,12,6,7,5,9,8,2,4,3,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:32O1NNN2C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s1s4s6;s6;s7;s7;s3;s3;s11;s12;s15s16;s2;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000250765 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.15859999999992 0 1 AuxInfo=1/0/N:10,13,14,17,15,16,11,12,6,7,5,9,8,2,4,3,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:32O1NNN2C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s1s4s6;s6;s7;s7;s3;s3;s11;s12;s15s16;s2;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28180.inp" -scrdir="/scratch/" chk=000250765-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000250765 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 16 14 14 14 12 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 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 2 2 2 0 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 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 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| 0.000185 0.000044 0.043311 0.012495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.753293e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1149.5241788983 200 468 200 61 61 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 32 32 32 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 0 214.15859999999992 AuxInfo=1/0/N:10,13,14,17,15,16,11,12,6,7,5,9,8,2,4,3,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:32O1NNN2C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s1s4s6;s6;s7;s7;s3;s3;s11;s12;s15s16;s2;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.068610 0.000000 4.702128 2.374306 0.000000 2.339373 2.392314 2.363343 0.000000 3.640410 1.415931 3.687376 2.840616 0.000000 2.410676 2.410032 4.188041 2.499761 1.382640 0.000000 4.972886 2.440480 4.807740 4.319921 1.490141 2.570220 0.000000 3.540398 1.398084 1.388362 1.331131 2.447895 2.801751 3.752529 0.000000 1.271594 2.797202 3.662351 1.413324 2.485387 1.499590 3.911375 2.382247 0.000000 2.824870 3.836260 5.692678 3.843300 2.563948 1.509515 3.140030 4.305184 2.552753 0.000000 5.501081 3.625727 5.959049 5.262806 2.534283 3.196875 1.420742 4.857828 4.623599 3.247486 0.000000 6.059253 2.954071 5.098497 5.110498 2.527248 3.721521 1.423223 4.306196 4.936924 4.331942 2.445613 0.000000 6.018479 2.794824 1.467492 3.713787 4.208161 5.070035 4.953441 2.496023 4.877807 6.559175 6.132477 4.903204 0.000000 4.956240 3.732301 1.473413 2.794703 4.918153 5.122621 6.167554 2.471232 4.206767 6.569973 7.272437 6.531919 2.530957 0.000000 6.882656 4.790258 7.106082 6.620872 3.828812 4.567666 2.459969 6.107999 6.016653 4.465568 1.411049 2.821236 7.069748 8.483023 0.000000 7.337495 4.306660 6.403794 6.502120 3.826158 4.950439 2.463968 5.681160 6.261984 5.307494 2.824830 1.411920 6.036977 7.859410 2.444062 0.000000 7.697938 5.070943 7.303224 7.156941 4.339092 5.298769 2.849229 6.459974 6.723577 5.368131 2.451259 2.449457 7.034242 8.747158 1.414504 1.414094 0.000000 5.083301 1.020511 2.582988 3.307687 2.094491 3.316356 2.545102 2.114787 3.812938 4.650091 3.725474 2.676395 2.424834 4.048869 4.676478 3.895454 4.751431 0.000000 2.535031 4.476977 6.070185 4.016771 3.351126 2.137843 4.062625 4.708733 2.662506 1.103827 4.295836 5.113749 7.063861 6.780894 5.457277 6.122687 6.274792 5.369140 0.000000 3.889203 4.136516 6.239131 4.653466 2.745416 2.185046 2.777914 4.882803 3.487466 1.102120 2.712180 3.829394 6.915615 7.265130 3.718061 4.597756 4.557120 4.788402 1.804806 0.000000 3.015615 4.421860 6.198734 4.285399 3.197232 2.168684 3.711081 4.828333 2.971212 1.106994 3.464780 5.038643 7.102679 7.006163 4.653343 5.919688 5.764912 5.210738 1.760993 1.795539 0.000000 5.048814 3.912355 6.130883 5.131727 2.744996 3.003286 2.177611 4.948448 4.335590 2.846622 1.094661 3.437899 6.498191 7.324469 2.175875 3.919301 3.442094 4.195107 3.938036 2.532554 2.728985 0.000000 6.071130 2.760763 4.583111 4.861972 2.740731 3.926041 2.185597 3.962712 4.909553 4.744029 3.441909 1.096986 4.305844 5.987664 3.917601 2.173307 3.439424 2.431351 5.373232 4.375376 5.574301 4.347940 0.000000 6.276263 2.774533 2.147380 4.075709 4.090201 5.074547 4.641873 2.824572 5.089537 6.496729 5.928573 4.312645 1.109473 3.302576 6.755940 5.396600 6.534905 2.273704 6.982391 6.707184 7.173031 6.456095 3.549579 0.000000 6.796824 3.873208 2.096463 4.457851 5.288260 6.080874 6.049734 3.382075 5.735684 7.581130 7.226831 5.936542 1.100698 2.541645 8.140007 7.022013 8.055375 3.518935 8.027824 7.977136 8.116459 7.582864 5.274825 1.779054 0.000000 6.350748 2.873259 2.154962 4.143901 4.207090 5.192834 4.763997 2.893583 5.175842 6.642945 5.778382 4.769861 1.110997 3.250532 6.633274 5.778379 6.638498 2.278766 7.292811 6.950347 7.067762 6.125597 4.373634 1.806031 1.779465 0.000000 5.623126 4.378716 2.133385 3.532288 5.585968 5.818991 6.785939 3.197586 4.914790 7.245505 7.993608 6.974368 2.839821 1.106753 9.159996 8.287586 9.296033 4.625695 7.364387 7.891146 7.789993 8.139875 6.283753 3.383864 2.564271 3.768278 0.000000 4.118038 3.885020 2.088673 2.248949 4.836498 4.738406 6.222477 2.492894 3.582143 6.086051 7.252028 6.769842 3.430164 1.100538 8.550981 8.147827 8.951703 4.442498 6.177031 6.895959 6.465793 7.174970 6.304960 4.117161 3.608802 4.080715 1.799183 0.000000 5.656081 4.363785 2.133022 3.569651 5.581925 5.838743 6.770070 3.206264 4.943136 7.287802 7.776970 7.168739 2.827293 1.106749 8.959853 8.439221 9.260634 4.550173 7.578449 8.001772 7.604246 7.776323 6.695568 3.804714 2.603789 3.276310 1.802343 1.802809 0.000000 7.466815 5.719738 8.014305 7.412675 4.704709 5.277228 3.448410 6.987587 6.711044 4.967478 2.172305 3.916666 8.017092 9.356244 1.095459 3.438405 2.179913 5.641450 5.956272 4.218012 4.946736 2.499981 5.013050 7.770670 9.083632 7.514206 10.089918 9.376514 9.781542 0.000000 8.197469 4.992663 6.887060 7.223896 4.700640 5.856058 3.453278 6.317901 7.096916 6.263437 3.920391 2.174775 6.348945 8.336537 3.438825 1.095624 2.180041 4.470038 7.004748 5.541773 6.943822 5.014904 2.496478 5.575634 7.245585 6.142545 8.649218 8.717910 8.927159 4.346853 0.000000 8.766129 6.135036 8.324184 8.250061 5.434491 6.375520 3.944640 7.529298 7.811633 6.357134 3.443931 3.442658 7.963154 9.779646 2.182075 2.181386 1.095414 5.753032 7.243565 5.485599 6.709958 4.346912 4.343670 7.428270 8.950491 7.525300 10.308943 10.019331 10.268905 2.514504 2.514250 0.000000 C13H15N3O 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 0 214.15859999999992 AuxInfo=1/0/N:10,13,14,17,15,16,11,12,6,7,5,9,8,2,4,3,1/E:(2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,17.1/rA:32O1NNN2C3C3C3C3C3CC3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2s3s4;s1s4s6;s6;s7;s7;s3;s3;s11;s12;s15s16;s2;s10;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7176317 0.3124877 0.2273473 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= 8778 NPrTT= 44953 LenC2= 7964 LenP2D= 26280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.03D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -742.538720688911 -741.764127681200 0.774593007711 -742.573114191442 -0.808986510243 -742.882570405060 -0.309456213618 -742.886952180132 -0.004381775072 -742.890629195629 -0.003677015496 -742.891853462939 -0.001224267310 -742.892068879777 -0.000215416838 -742.892323675560 -0.000254795783 -742.892377564546 -0.000053888986 -742.892394964288 -0.000017399742 -742.892403133631 -0.000008169342 -742.892402976508 0.000000157122 -742.892403409571 -0.000000433062 -742.892403425757 -0.000000016186 -742.892403478259 -0.000000052502 -742.892403481733 -0.000000003474 -742.892403481834 -0.000000000101 -742.892403481858 -0.000000000025 -742.892403481839 0.000000000019 -742.892403482 20 7.392354536471e+02 -4.028062483834e+03 1.396410447807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084747. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 4.93D+02 1.02D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 2.17D+02 3.05D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 5.59D-01 6.81D-02. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 1.95D-04 1.22D-03. 68 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 3.11D-08 1.57D-05. 8 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 2.58D-12 1.15D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 8.54D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 462 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.559 -10.078 193.452 6.101 10.963 97.567 368.213 -55.923 430.452 20.157 34.138 173.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1924.700S 2018-02-10T06:23:44.000+01:00 -18.70109 -14.05845 -14.04297 -13.97112 -10.01646 -9.97088 -9.96510 -9.95538 -9.93930 -9.92766 -9.92600 -9.92470 -9.92407 -9.92377 -9.92367 -9.91274 -9.88000 -0.94091 -0.90314 -0.86646 -0.81051 -0.79395 -0.73690 -0.69593 -0.69139 -0.67540 -0.65846 -0.61351 -0.58425 -0.56738 -0.55505 -0.54099 -0.51265 -0.49129 -0.46571 -0.45686 -0.44006 -0.43153 -0.42194 -0.41754 -0.39512 -0.39363 -0.38677 -0.37616 -0.37378 -0.35440 -0.35234 -0.34760 -0.34418 -0.33541 -0.32588 -0.32125 -0.31022 -0.30951 -0.28101 -0.24595 -0.24262 -0.20577 -0.19210 -0.18887 -0.17030 -0.07508 -0.05766 -0.02857 -0.02118 0.03392 0.06240 0.07392 0.07979 0.08515 0.09030 0.09360 0.11122 0.11620 0.11843 0.12651 0.12835 0.13710 0.14131 0.14952 0.15570 0.16181 0.16835 0.18092 0.18489 0.19121 0.19366 0.19976 0.20383 0.21382 0.22110 0.22512 0.23940 0.24384 0.25171 0.25876 0.26589 0.27718 0.28505 0.29013 0.29156 0.29689 0.30439 0.31586 0.32047 0.32469 0.33251 0.33689 0.34521 0.34907 0.35463 0.36814 0.37110 0.38151 0.39273 0.39691 0.40074 0.40961 0.41492 0.41940 0.42824 0.43829 0.44933 0.45247 0.46477 0.48192 0.49546 0.51224 0.52421 0.54295 0.54831 0.56538 0.57389 0.58960 0.60374 0.61077 0.62447 0.62824 0.64732 0.66583 0.68265 0.71069 0.72593 0.73544 0.76541 0.78644 0.80779 0.83176 0.84709 0.86343 0.86579 0.88286 0.88934 0.90592 0.91551 0.92638 0.95263 0.95802 0.96827 1.01877 1.02370 1.02959 1.03683 1.08540 1.09475 1.10070 1.11109 1.12392 1.12935 1.15579 1.16400 1.16534 1.19474 1.24252 1.24951 1.27450 1.30736 1.34408 1.38418 1.45424 1.47899 1.49025 1.74023 22.28663 22.42634 22.46364 22.51901 22.53610 22.54043 22.56414 22.59327 22.63582 22.65902 22.66126 22.75313 22.75987 31.46457 31.51777 31.57088 41.60287 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 32 O N N N C 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 H H -0.252961 -0.493469 -0.144995 -0.062275 0.261276 0.066515 0.296416 0.230961 -0.055155 -0.801805 -0.374907 -0.428425 -0.670917 -0.638552 -0.232901 -0.226368 -0.235795 0.344049 0.264376 0.225769 0.235939 0.261058 0.250817 0.234420 0.252496 0.233410 0.222936 0.315869 0.221785 0.233902 0.231203 0.235329 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 O N N N C C C C C C C C C C C C C -0.252961 -0.149420 -0.144995 -0.062275 0.261276 0.066515 0.296416 0.230961 -0.055155 -0.075721 -0.113849 -0.177608 0.049410 0.122038 0.001001 0.004835 -0.000466 0.00000 1.43846890e+00 -3.30065770e+00 2.77049856e-01 2.23559398e+02 -1.00780149e+01 1.93451662e+02 6.10135192e+00 1.09627367e+01 9.75671249e+01 -0.0004 -0.0002 0.0003 3.1871 6.2350 7.3660 44.7980 57.0874 75.6698 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 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|A|A|A 44.7640 57.0840 75.6652 77.8467 89.0666 100.0043 145.9178 160.5612 164.5556 191.5183 225.1149 257.8684 266.0105 294.8705 326.1774 331.9993 354.4364 407.3848 432.0925 480.6696 488.2634 544.7797 550.9799 609.5631 631.3797 637.7026 651.0855 688.0214 708.3389 729.9584 752.9751 777.3405 808.9316 860.0162 913.7222 930.8519 980.9466 984.4734 991.1012 1000.5593 1013.8379 1034.2517 1039.9715 1062.5320 1082.3318 1095.5617 1108.2702 1137.2188 1159.7152 1175.2605 1191.3201 1213.8339 1242.5121 1277.3802 1309.0721 1320.3759 1375.0057 1389.9079 1400.6592 1414.5955 1431.7994 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