Gaussian 09 GINC-KIMIK2072 CBGUSER 000051112 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.12529999999992 0 1 AuxInfo=1/0/N:16,15,13,14,10,11,8,9,7,12,4,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,14.1,15.1/rA:29OO1O1NNN2C3CCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s3s5;;s1s7;s4s5;s7;s7;s1s2s4;s10;s11;s13s14;s5;s8;s8;s9;s9;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29089.inp" -scrdir="/scratch/" chk=000051112.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051112 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 16 16 16 14 14 14 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 16 8 12 12 6 9 12 23 6 9 16 8 10 11 17 18 19 20 13 21 14 22 15 24 15 25 26 27 28 29 1.432 1.3658 1.2269 1.2369 1.4522 1.379 1.0152 1.3178 1.469 1.4731 1.5005 1.3905 1.3903 1.0971 1.0972 1.0981 1.0977 1.3949 1.0865 1.3949 1.0866 1.3947 1.0861 1.3949 1.0861 1.0861 1.0971 1.0954 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 12 6 6 9 3 8 8 10 1 1 1 7 7 17 4 4 4 5 5 19 7 7 13 7 7 14 1 1 2 10 10 15 11 11 15 13 13 14 5 5 5 27 27 28 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 12 23 23 9 16 16 5 10 11 11 7 17 18 17 18 18 5 19 20 19 20 20 13 21 21 14 22 22 2 4 4 15 24 24 15 25 25 14 26 26 27 28 29 28 29 29 115.8116 122.9825 118.4322 118.5181 111.6155 113.1857 110.449 111.121 119.6847 119.6832 120.6321 109.0475 109.7134 109.7108 110.2149 110.2133 107.9282 110.2528 109.4783 105.3996 112.3438 111.3873 107.7122 119.6875 120.9294 119.383 119.684 120.935 119.3808 124.7288 109.7926 125.4785 119.9942 120.0013 120.0044 119.9959 120.0088 119.9953 120.0062 119.9985 119.9952 112.0769 111.6528 110.4711 108.5288 107.9541 105.8975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 12 12 12 23 23 23 9 9 23 23 9 16 6 6 6 16 16 16 6 6 6 9 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 7 7 21 21 7 7 22 22 10 10 24 24 11 11 25 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 8 8 8 12 12 9 9 9 9 9 9 12 12 12 12 6 6 9 9 9 9 9 9 16 16 16 16 16 16 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 17 18 2 4 5 19 20 5 19 20 1 2 1 2 3 3 4 19 20 4 19 20 27 28 29 27 28 29 1 17 18 1 17 18 13 21 13 21 14 22 14 22 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26 -179.997 59.2041 -59.2017 -0.0009 179.8694 -154.7894 -30.7116 84.892 28.2386 152.3165 -92.0799 179.9998 -0.1311 -3.0307 176.8384 84.6462 -150.0065 -170.2227 67.3701 -53.576 62.9273 -59.4799 179.5739 -66.5816 171.4146 53.8479 59.3909 -62.6129 179.8203 -90.0203 30.4711 149.4926 89.9961 -149.5126 -30.4911 -179.9793 0.1451 0.0042 -179.8714 179.9812 -0.1424 -0.0023 179.8741 -0.0047 -179.9622 179.8728 -0.0846 0.001 179.9651 -179.8774 0.0868 0.0034 -179.9795 179.9609 -0.0221 -0.0015 179.9814 -179.9657 0.0172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6389 LenP2D= 20873. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.01D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00355 0.00507 0.00769 0.00857 0.01243 0.01316 0.01623 0.01962 0.02156 0.02157 0.02157 0.02158 0.02164 0.02173 0.02187 0.02189 0.02212 0.04209 0.05840 0.06615 0.06638 0.07040 0.07281 0.07383 0.07686 0.09892 0.11438 0.13003 0.13822 0.15622 0.15865 0.15986 0.15999 0.16000 0.16002 0.16006 0.16140 0.16574 0.21942 0.21998 0.22006 0.22229 0.22413 0.23516 0.24114 0.24939 0.25098 0.25285 0.25715 0.26035 0.32489 0.33189 0.33974 0.33989 0.33995 0.34082 0.34125 0.34420 0.34664 0.35215 0.35228 0.35266 0.35269 0.35363 0.36155 0.38952 0.40111 0.42337 0.42481 0.42775 0.45145 0.46489 0.46656 0.47154 0.48841 0.49470 0.51614 0.57920 0.88693 0.91825 RFO step: Lambda=-4.73687441D-08. 1 2 0.00105263 0.00000062 0.00000039 0.00000017 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 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 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 2.84379 2.64487 2.38416 2.44539 2.75027 2.61154 1.92967 2.60997 2.81204 2.78004 2.84948 2.67885 2.67906 2.08683 2.08671 2.07963 2.08298 2.66916 2.07251 2.66926 2.07261 2.67300 2.07027 2.67303 2.07031 2.07076 2.08922 2.08552 2.08132 2.00154 2.10666 2.07843 2.08315 2.10344 2.04519 2.13356 1.98275 2.10200 2.10336 2.07782 1.87450 1.88163 1.88113 1.96457 1.96447 1.89397 1.98402 1.90488 1.89396 1.86829 1.87641 1.93663 2.10420 2.08585 2.09312 2.10415 2.08562 2.09341 2.18157 1.91590 2.18569 2.09445 2.09386 2.09488 2.09440 2.09377 2.09501 2.09135 2.09591 2.09593 1.93598 1.92036 1.87854 1.89935 1.90626 1.92340 3.11817 0.99702 -1.04427 0.00170 3.13727 -1.47978 0.60423 2.71672 1.47570 -2.72347 -0.61098 3.09957 -0.04806 0.14459 -3.00305 0.00899 -3.08579 -1.29798 2.88048 0.79866 1.79438 -0.31035 -2.39217 -2.02241 2.15822 0.06202 1.16687 -0.93570 -3.03189 -1.57386 0.49451 2.64164 1.56709 -2.64772 -0.50060 3.13744 -0.00020 -0.00352 -3.14116 -3.13730 0.00115 0.00366 -3.14108 0.00181 3.14137 3.13943 -0.00418 -0.00209 -3.14103 -3.14052 0.00372 -0.00019 3.13879 -3.13975 -0.00077 0.00033 -3.13865 3.13926 0.00028 -0.00002 -0.00002 0.00003 -0.00007 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00005 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 0.00004 -0.00013 -0.00011 -0.00001 -0.00004 0.00013 0.00007 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 -0.00002 -0.00002 0.00006 -0.00008 0.00011 -0.00012 0.00001 0.00015 -0.00004 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00014 0.00006 -0.00004 -0.00016 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00008 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00006 -0.00015 -0.00007 0.00009 0.00004 0.00015 -0.00034 -0.00034 -0.00032 -0.00011 -0.00011 0.00041 0.00043 0.00059 0.00099 0.00101 0.00117 0.00016 0.00015 -0.00041 -0.00041 0.00031 -0.00046 -0.00047 -0.00059 -0.00053 0.00033 0.00021 0.00027 0.00087 0.00090 0.00084 0.00010 0.00013 0.00007 0.00013 0.00013 0.00014 0.00014 0.00013 0.00014 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00007 0.00001 0.00003 -0.00001 0.00001 -0.00008 -0.00010 0.00002 0.00003 0.00000 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00003 0.00002 -0.00014 0.00023 -0.00004 0.00018 -0.00002 -0.00012 0.00003 0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00000 0.00007 -0.00003 0.00001 -0.00009 0.00000 0.00000 -0.00005 0.00019 -0.00006 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00008 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00003 0.00010 -0.00001 -0.00011 -0.00011 -0.00082 -0.00087 -0.00087 0.00035 0.00024 0.00036 0.00024 0.00018 0.00068 0.00056 0.00049 0.00022 0.00011 -0.00012 -0.00024 0.00086 -0.00014 -0.00134 -0.00125 -0.00126 -0.00029 -0.00019 -0.00021 0.00152 0.00144 0.00150 0.00049 0.00041 0.00047 0.00053 0.00053 0.00057 0.00054 0.00054 0.00058 0.00003 0.00002 0.00002 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00004 0.00005 0.00003 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00007 0.00005 -0.00003 -0.00012 -0.00008 -0.00002 -0.00004 0.00005 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 0.00006 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00001 0.00000 -0.00008 0.00015 0.00007 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00007 -0.00001 0.00001 -0.00014 0.00014 0.00006 -0.00008 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00003 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00012 0.00003 0.00008 -0.00007 0.00004 -0.00116 -0.00121 -0.00119 0.00024 0.00012 0.00077 0.00067 0.00077 0.00167 0.00157 0.00166 0.00038 0.00026 -0.00053 -0.00065 0.00117 -0.00060 -0.00181 -0.00184 -0.00179 0.00005 0.00002 0.00007 0.00239 0.00234 0.00235 0.00059 0.00054 0.00054 0.00067 0.00065 0.00071 0.00068 0.00067 0.00073 0.00003 0.00000 0.00001 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00005 0.00005 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00003 0.00000 2.84377 2.64480 2.38421 2.44536 2.75015 2.61146 1.92965 2.60994 2.81209 2.78001 2.84949 2.67888 2.67906 2.08683 2.08672 2.07964 2.08303 2.66917 2.07252 2.66928 2.07262 2.67301 2.07027 2.67304 2.07032 2.07077 2.08927 2.08549 2.08133 2.00154 2.10658 2.07858 2.08322 2.10350 2.04518 2.13359 1.98274 2.10200 2.10337 2.07782 1.87447 1.88160 1.88111 1.96463 1.96446 1.89398 1.98388 1.90502 1.89403 1.86821 1.87644 1.93661 2.10420 2.08586 2.09312 2.10415 2.08563 2.09340 2.18164 1.91594 2.18559 2.09445 2.09386 2.09488 2.09440 2.09377 2.09501 2.09135 2.09591 2.09593 1.93602 1.92024 1.87857 1.89942 1.90619 1.92344 3.11701 0.99581 -1.04546 0.00194 3.13740 -1.47901 0.60490 2.71749 1.47737 -2.72190 -0.60932 3.09995 -0.04780 0.14406 -3.00369 0.01016 -3.08640 -1.29979 2.87864 0.79687 1.79443 -0.31033 -2.39210 -2.02002 2.16056 0.06437 1.16745 -0.93516 -3.03135 -1.57319 0.49517 2.64235 1.56778 -2.64705 -0.49987 3.13747 -0.00020 -0.00350 -3.14118 -3.13735 0.00114 0.00362 -3.14107 0.00181 3.14134 3.13947 -0.00419 -0.00205 -3.14098 -3.14053 0.00373 -0.00018 3.13877 -3.13971 -0.00076 0.00030 -3.13865 3.13923 0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.004013 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.368980e-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 1 1 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 16 8 12 12 6 9 12 23 6 9 16 8 10 11 17 18 19 20 13 21 14 22 15 24 15 25 26 27 28 29 1.5049 1.3996 1.2616 1.294 1.4554 1.382 1.0211 1.3811 1.4881 1.4711 1.5079 1.4176 1.4177 1.1043 1.1042 1.1005 1.1023 1.4125 1.0967 1.4125 1.0968 1.4145 1.0955 1.4145 1.0956 1.0958 1.1056 1.1036 1.1014 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 9 12 6 6 9 3 8 8 10 1 1 1 7 7 17 4 4 4 5 5 19 7 7 13 7 7 14 1 1 2 10 10 15 11 11 15 13 13 14 5 5 5 27 27 28 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 12 23 23 9 16 16 5 10 11 11 7 17 18 17 18 18 5 19 20 19 20 20 13 21 21 14 22 22 2 4 4 15 24 24 15 25 25 14 26 26 27 28 29 28 29 29 114.68 120.7026 119.0852 119.3556 120.5183 117.1807 122.2441 113.6034 120.4359 120.5137 119.0504 107.4009 107.8096 107.7808 112.5613 112.5557 108.5167 113.6758 109.1417 108.5162 107.0451 107.5101 110.9609 120.5619 119.5106 119.9271 120.5588 119.4975 119.9435 124.9949 109.7732 125.2309 120.0029 119.9693 120.0277 120.0004 119.964 120.0354 119.8253 120.0866 120.0879 110.9233 110.0284 107.6327 108.8245 109.2205 110.2027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 12 12 12 23 23 23 9 9 23 23 9 16 6 6 6 16 16 16 6 6 6 9 9 9 10 10 10 11 11 11 8 8 11 11 8 8 10 10 7 7 21 21 7 7 22 22 10 10 24 24 11 11 25 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 8 8 8 12 12 9 9 9 9 9 9 12 12 12 12 6 6 9 9 9 9 9 9 16 16 16 16 16 16 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.12529999999992 AuxInfo=1/0/N:16,15,13,14,10,11,8,9,7,12,4,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,14.1,15.1/rA:29OO1O1NNN2C3CCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s3s5;;s1s7;s4s5;s7;s7;s1s2s4;s10;s11;s13s14;s5;s8;s8;s9;s9;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297823 0.000000 6.258113 5.688476 0.000000 2.245612 2.317484 4.040949 0.000000 4.588267 4.245584 2.107440 2.396563 0.000000 5.797647 5.129274 1.236887 3.561507 1.317838 0.000000 2.388445 4.179673 8.602889 4.624039 6.925108 8.165651 0.000000 1.431975 2.702905 7.571380 3.567095 5.919972 7.086807 1.500542 0.000000 3.632366 2.889922 2.865965 1.452165 1.468970 2.306692 6.020537 4.846942 0.000000 3.217059 5.010138 9.291323 5.322709 7.446551 8.730251 1.390491 2.500332 6.714061 0.000000 3.216714 5.009898 9.107101 5.320954 7.632048 8.841739 1.390340 2.500185 6.712319 2.415904 0.000000 1.365846 1.226860 5.274398 1.379008 3.670646 4.759305 3.652931 2.370506 2.488122 4.456116 4.455781 0.000000 4.439313 6.364773 10.382825 6.507053 8.568381 9.873108 2.408402 3.782165 7.930798 1.394887 2.789791 5.744477 0.000000 4.439025 6.364569 10.218270 6.505588 8.730052 9.971807 2.408248 3.782034 7.929301 2.789653 1.394909 5.744192 2.415993 0.000000 4.938029 6.943486 10.809396 7.023954 9.154043 10.444418 2.780802 4.281344 8.473095 2.415815 2.416015 6.290233 1.394737 1.394923 0.000000 4.692024 4.558321 3.370950 2.869035 1.473109 2.331392 6.867207 5.959961 2.416604 7.117643 7.763507 3.949533 8.212349 8.778026 8.979815 0.000000 2.077062 2.670718 7.886145 3.911628 6.118687 7.253336 2.143152 1.097147 5.055075 2.640333 3.355260 2.650043 4.010177 4.513080 4.772709 5.974755 0.000000 2.077090 2.670678 7.727053 3.910268 6.284690 7.352210 2.143193 1.097227 5.053735 3.355399 2.640299 2.650021 4.513215 4.010141 4.772788 6.539236 1.774478 0.000000 3.934790 2.598583 3.456336 2.092380 2.142466 2.683439 6.257922 4.946054 1.098099 6.899514 7.081214 2.636400 8.199316 8.352777 8.849273 2.697794 4.934536 5.120422 0.000000 4.037237 3.184398 2.665904 2.039685 2.130462 2.569712 6.370324 5.187247 1.097698 7.237494 6.874951 2.908943 8.429422 8.120237 8.822236 3.384452 5.533113 5.182765 1.773190 0.000000 3.313497 4.839584 9.145279 5.213722 7.188866 8.456511 2.160339 2.717580 6.517233 1.086529 3.404620 4.363482 2.147903 3.876136 3.396264 6.683707 2.454174 3.697325 6.580785 7.172593 0.000000 3.313080 4.839317 8.808687 5.210697 7.528040 8.660818 2.160293 2.717513 6.514200 3.404714 1.086565 4.363053 3.876308 2.147929 3.396487 7.862466 3.697293 2.454229 6.916672 6.505528 4.309432 0.000000 2.359861 3.194998 4.169144 1.015185 2.549842 3.803316 4.554570 3.789857 2.131475 5.173729 5.149009 2.066164 6.217908 6.197315 6.669376 2.920403 4.278384 4.256826 2.967025 2.635352 5.149537 5.105308 0.000000 5.249669 7.121679 11.031047 7.211710 9.139217 10.449619 3.393446 4.652905 8.605131 2.154157 3.875896 6.505661 1.086106 3.400257 2.154055 8.627684 4.708431 5.458488 8.836602 9.193557 2.471070 4.962410 6.899062 0.000000 5.249401 7.121539 10.754480 7.209549 9.407611 10.615203 3.393348 4.652857 8.602875 3.875763 2.154261 6.505397 3.400171 1.086111 2.154129 9.567382 5.458438 4.708504 9.088841 8.684701 4.962242 2.471201 6.866210 4.297126 0.000000 5.989865 8.026088 11.737469 8.028183 10.099058 11.394972 3.866873 5.367415 9.480195 3.400047 3.400204 7.348983 2.153964 2.154095 1.086071 9.894937 5.837937 5.837994 9.889264 9.827413 4.291490 4.291654 7.612403 2.480874 2.480858 0.000000 4.963462 4.432695 3.898220 3.274888 2.142108 2.702383 7.105667 6.078657 2.693836 7.307659 8.120396 4.087994 8.482457 9.191904 9.353851 1.097128 5.906109 6.640490 2.508756 3.710945 6.752214 8.243870 3.595924 8.859780 10.039993 10.302651 0.000000 3.988745 4.323028 4.165868 2.565673 2.135613 3.268745 6.005938 5.249346 2.712269 6.155965 6.928008 3.524361 7.195519 7.866178 7.985242 1.095425 5.291339 5.951625 3.093295 3.718544 5.729364 7.130647 2.398636 7.579550 8.684400 8.875658 1.779741 0.000000 5.643467 5.652828 3.534097 3.860295 2.122607 2.588341 7.738208 6.936598 3.376359 7.898331 8.608613 4.999498 8.904127 9.539808 9.674372 1.097513 6.966730 7.559910 3.707852 4.230121 7.450991 8.742632 3.735287 9.246597 10.312930 10.533634 1.774985 1.750177 0.000000 1.4064248 0.1678084 0.1643847 -14.04089 -10.05353 -9.99307 -9.95760 -9.94025 -9.91834 -9.91095 -9.91073 -9.91049 -9.91036 -9.91013 -1.10905 -1.04117 -0.95418 -0.92758 -0.86662 -0.79821 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0.88488 0.89936 0.91249 0.91754 0.94210 0.94992 0.97876 0.99757 1.03033 1.05099 1.05520 1.09397 1.10234 1.11055 1.11615 1.16533 1.16636 1.22758 1.25692 1.30272 1.31104 1.33498 1.37521 1.41709 1.49621 1.63362 1.64760 1.74179 22.30937 22.36044 22.49374 22.51758 22.55179 22.56137 22.59552 22.66537 22.67301 22.79590 31.31064 31.46657 31.48461 41.45532 41.51455 41.52938 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 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 -18.80761 -18.80625 -18.75334 -14.12479 -14.06391 -14.04089 -10.05353 -9.99307 -9.95760 -9.94025 -9.91834 -9.91095 -9.91073 -9.91049 -9.91036 -9.91013 -1.10905 -1.04117 -0.95418 -0.92758 -0.86662 -0.79821 -0.72700 -0.69647 -0.68979 -0.68620 -0.63910 -0.56473 -0.56079 -0.56044 -0.53288 -0.51322 -0.48747 -0.47542 -0.47303 -0.45293 -0.45113 -0.43021 -0.41965 -0.41412 -0.40072 -0.39412 -0.38724 -0.38559 -0.37959 -0.36932 -0.35589 -0.35259 -0.34026 -0.32832 -0.31109 -0.30201 -0.26084 -0.24714 -0.24085 -0.23743 -0.23386 -0.22775 -0.19045 -0.13305 -0.04815 -0.04405 -0.00787 0.05281 0.07120 0.07594 0.08906 0.09261 0.09507 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4.502834 6.468242 8.389228 6.601250 8.444533 8.646284 2.457802 3.839236 8.008942 1.412457 2.824282 5.832675 0.000000 4.500966 6.488770 8.885011 6.606410 8.864236 9.276534 2.457907 3.839998 8.037132 2.824298 1.412512 5.843889 2.447825 0.000000 5.006466 7.067114 9.097419 7.126955 9.209419 9.471186 2.840569 4.348442 8.573623 2.448243 2.448277 6.391460 1.414489 1.414509 0.000000 5.052827 3.526556 3.581765 3.496404 1.471133 2.434761 7.215096 5.907556 2.591239 7.634700 8.268571 3.812609 8.971286 9.517461 9.832845 0.000000 2.121479 2.681671 6.367745 3.949583 5.423818 6.137600 2.184243 1.104301 5.044970 2.713012 3.428551 2.676129 4.104562 4.609788 4.880303 5.538024 0.000000 2.121057 2.717166 6.846075 3.958877 5.896021 6.780859 2.184125 1.104238 5.080197 3.426609 2.715792 2.695700 4.608633 4.106874 4.880908 6.170628 1.792580 0.000000 3.948855 2.555160 3.707913 2.092746 2.094151 3.354354 6.299178 4.985017 1.100490 7.135790 6.983227 2.611374 8.422985 8.293902 8.940130 2.626559 5.094886 4.938987 0.000000 4.340772 3.869401 2.440341 2.086152 2.101510 2.670444 6.750866 5.701213 1.102263 7.468239 7.349784 3.327584 8.610248 8.507484 9.081820 3.369300 5.968168 5.862364 1.814921 0.000000 3.364585 4.898479 6.996449 5.290227 6.745253 6.997777 2.178077 2.743532 6.557206 1.096727 3.437323 4.423336 2.177960 3.921024 3.441654 7.073679 2.503737 3.748782 6.947518 7.321728 0.000000 3.360307 4.946162 8.009585 5.301970 7.641351 8.307568 2.178076 2.745047 6.618381 3.437264 1.096779 4.449566 3.921060 2.178229 3.441853 8.243347 3.751830 2.508233 6.666399 7.105823 4.342825 0.000000 2.399538 3.238058 2.761492 1.021137 2.986917 3.271615 4.652493 3.898884 2.146094 5.246859 5.299915 2.082344 6.299968 6.344239 6.788179 4.206069 4.309518 4.360600 2.986815 2.378906 5.184031 5.279490 0.000000 5.317090 7.222606 8.809226 7.306227 8.966231 9.046490 3.448599 4.715494 8.677838 2.177430 3.919817 6.593477 1.095538 3.441256 2.179887 9.457802 4.806180 5.558607 9.155728 9.285747 2.506876 5.016595 6.962734 0.000000 5.314349 7.255205 9.634186 7.314628 9.659084 10.094789 3.448705 4.716543 8.724115 3.919857 2.177444 6.611134 3.441328 1.095562 2.180008 10.362733 5.560403 4.809356 8.944037 9.116117 5.016583 2.507153 7.033952 4.347641 0.000000 6.064503 8.158478 9.980077 8.136375 10.216516 10.410841 3.936367 5.444241 9.588384 3.441548 3.441601 7.456922 2.180736 2.180768 1.095799 10.873036 5.956215 5.956932 9.988740 10.052154 4.347130 4.347401 7.735095 2.512050 2.512232 0.000000 5.786355 4.008342 4.229420 4.105203 2.132645 3.149221 7.992682 6.615436 2.950207 8.530340 8.964714 4.448390 9.886268 10.264063 10.681257 1.105569 6.294759 6.723736 2.662555 3.569415 8.025072 8.826516 4.887774 10.427893 11.057241 11.737957 0.000000 4.492406 2.750997 4.221037 3.383414 2.119971 3.185447 6.487068 5.124881 2.845409 6.922690 7.583295 3.283834 8.299027 8.858527 9.176053 1.103609 4.649920 5.352898 2.704313 3.836046 6.352428 7.575141 4.199081 8.806150 9.726169 10.235546 1.796560 0.000000 5.738112 4.411265 3.726915 4.284162 2.087799 2.443242 7.791295 6.566777 3.473497 8.033438 8.934011 4.625041 9.333748 10.120557 10.301498 1.101388 6.091295 6.951810 3.682045 4.141055 7.355974 9.014864 4.845530 9.706495 11.018340 11.312127 1.799183 1.808463 0.000000 1.2329070 0.1871601 0.1788828 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6440 LenP2D= 21005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.13D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -777.377637295288 -777.356731462715 0.020905832573 -774.752738975087 2.603992487627 -777.461148473760 -2.708409498673 -777.579228698935 -0.118080225175 -777.499112862621 0.080115836314 -777.665518317049 -0.166405454428 -777.689055969307 -0.023537652258 -777.690418061791 -0.001362092484 -777.690876905858 -0.000458844067 -777.690879256524 -0.000002350666 -777.690885809404 -0.000006552880 -777.690891913753 -0.000006104349 -777.690899167494 -0.000007253741 -777.690894904726 0.000004262768 -777.690893936087 0.000000968639 -777.690895172188 -0.000001236101 -777.690895175145 -0.000000002956 -777.690895240046 -0.000000064902 -777.690895245738 -0.000000005692 -777.690895246282 -0.000000000544 -777.690895246298 -0.000000000016 -777.690895246304 -0.000000000006 -777.690895246 23 7.754076339980e+02 -3.866713821536e+03 1.288810762215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45218072e+00 -9.04884049e-01 4.43962759e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000744017 -0.028357203 -0.014429060 -0.008241828 0.042046126 0.022142663 -0.027438152 0.030520771 -0.054734678 0.005918293 -0.010280392 0.005602391 0.103294930 -0.018833673 0.032729019 -0.084228919 -0.022556543 0.027326890 -0.020611804 0.010809030 0.004714885 0.023110775 0.014818444 0.008237865 0.024338859 0.018612122 -0.026582286 0.002723867 -0.007468470 0.010035004 0.003802553 0.003801981 -0.011865356 -0.018718252 -0.025394066 -0.013072625 0.004123736 -0.008440543 0.008690076 0.005111020 0.001914185 -0.011428284 0.010538136 -0.006601388 -0.003042737 -0.008367708 -0.009510442 0.011024705 -0.002455585 0.002336719 0.005533305 -0.002165857 0.005950577 -0.001459257 -0.000112675 0.001930066 0.008281906 -0.014521099 0.000637651 -0.003443761 -0.004215713 0.000511274 0.005408409 -0.003853348 0.004720021 -0.002992821 0.001740702 -0.002497819 -0.005143086 0.002737471 -0.004222450 0.004278964 0.003136172 0.000899666 -0.005702925 0.005656662 -0.003307955 -0.001449572 -0.000303123 0.003889195 0.007814076 0.004345627 0.003973816 -0.003761288 -0.004600723 0.000099300 -0.002712418 0.103294930 0.019980497 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -777.765126565765 -777.765160802316 -0.000034236551 -777.765130278789 0.000030523527 -777.765124182911 0.000006095879 -777.765130733300 -0.000006550390 -777.765130899355 -0.000000166055 -777.765130968302 -0.000000068947 -777.765130976310 -0.000000008007 -777.765130977268 -0.000000000958 -777.765130977304 -0.000000000035 -777.765130977307 -0.000000000003 -777.765130977 11 7.741953531624e+02 -3.870254228872e+03 1.291702301895e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 402653184 MDV= 251296421 LenX= 251296421 LenY= 251261384 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= 17391 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 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 -18.806108 -18.777263 -18.755208 -14.112231 -14.073361 -14.041622 -10.053275 -9.990012 -9.962960 -9.942403 -9.924684 -9.915802 -9.915493 -9.915377 -9.914863 -9.914733 -1.040974 -1.013616 -0.932898 -0.893109 -0.853493 -0.786841 -0.717269 -0.689514 -0.683104 -0.677593 -0.633151 -0.568942 -0.555515 -0.537628 -0.533889 -0.504312 -0.471408 -0.463548 -0.460819 -0.450155 -0.437929 -0.420348 -0.410864 -0.401642 -0.394621 -0.383078 -0.381984 -0.375582 -0.372270 -0.362611 -0.358134 -0.333754 -0.323978 -0.321183 -0.307761 -0.305972 -0.257011 -0.249962 -0.242693 -0.234379 -0.232831 -0.229603 -0.188179 -0.095716 -0.055386 -0.046221 -0.019613 0.047960 0.069858 0.074456 0.084917 0.088218 0.095523 0.096926 0.099763 0.114995 0.123683 0.127720 0.132058 0.145593 0.149297 0.152350 0.155575 0.159308 0.170954 0.182319 0.184520 0.187436 0.213203 0.214411 0.217399 0.231690 0.248549 0.253925 0.261286 0.273451 0.279956 0.281340 0.289226 0.306742 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85927 0.95340 0.89104 0.96750 1.25331 1.18894 0.17871 0.45570 0.40753 1.13251 0.85921 0.97106 0.85821 1.27261 1.06344 1.04908 0.44291 0.36654 0.28780 1.13271 0.85896 0.98609 0.93074 1.05757 1.31489 0.93015 0.38796 0.46560 0.21776 1.15909 0.83123 0.82262 0.68866 0.94315 1.13680 1.05253 0.07250 0.38663 0.23299 1.15944 0.83083 0.85468 0.64796 1.09920 0.93139 0.97505 0.35155 0.06963 0.10937 1.16052 0.82960 0.96396 0.84096 0.83456 0.92866 0.91606 0.23062 0.17929 0.06415 1.17437 0.81399 0.75619 0.38859 0.86853 0.89221 0.83132 -0.07899 -0.15322 0.03266 1.17441 0.81409 0.74474 0.70376 0.77828 0.95747 0.85576 0.05509 0.20973 0.13565 1.17430 0.81433 0.73879 0.64343 0.78722 0.88569 0.95166 0.06630 0.16507 0.20820 1.17441 0.81405 0.75511 0.55069 0.88390 0.89001 0.83082 0.13362 0.11642 0.23391 1.17441 0.81405 0.75510 0.54999 0.87938 0.90873 0.81665 0.10079 0.21370 0.16934 1.17452 0.81438 0.80272 0.12596 0.82320 0.80132 0.84569 0.05111 0.14083 0.09224 1.17442 0.81415 0.75651 0.51700 0.87548 0.90888 0.81914 0.05641 0.16257 0.13895 1.17442 0.81416 0.75642 0.51693 0.88078 0.89378 0.82896 0.09210 0.05844 0.20787 1.17443 0.81417 0.75728 0.53097 0.89321 0.88684 0.81808 0.16610 0.03484 0.15421 1.17424 0.81443 0.73791 0.69513 0.95849 0.97520 0.76236 0.19562 0.20581 0.07445 0.51215 0.25468 0.51234 0.25396 0.50848 0.23444 0.50718 0.21059 0.51544 0.24996 0.51548 0.25016 0.48369 0.16586 0.51568 0.25466 0.51573 0.25504 0.51556 0.25283 0.50972 0.25584 0.50584 0.22210 0.50631 0.24113 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 O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.287800 -0.303376 -0.282445 -0.326211 -0.029094 0.051628 0.474347 -0.428984 -0.434995 -0.382959 -0.382148 0.328045 -0.223515 -0.223866 -0.230131 -0.593654 0.233167 0.233703 0.257080 0.282232 0.234599 0.234364 0.350449 0.229667 0.229231 0.231610 0.234441 0.272058 0.252556 0.00000 5.95606236e-01 7.95166688e-01 3.86841290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5139 2.0211 0.9833 2.7099 -82.1172 -98.6325 -93.2839 -13.6278 -9.8639 -9.6496 9.2273 -7.2879 -1.9394 -13.6278 -9.8639 -9.6496 2.5476 70.6020 -1.2298 40.3512 60.3348 9.1252 -14.3407 18.4763 4.7478 12.3224 -6272.7138 -743.4258 -561.1906 -468.6034 -173.4218 -203.0793 -79.0232 185.7461 -64.9001 -1284.1010 -1155.4955 -230.1002 -117.0627 41.2792 -30.0295 0 -777.765131 6.983E-9 2.143E-5 6.8602634,-5.4183898,-1.4418736,-10.131948,-7.333549,-7.1742221 C01 [X(C10H13N3O3)] 0.5956062 0.7951667 0.3868413 @ -0.000000242 0.000024036 -0.000011657 -0.000017441 0.000028266 0.000007951 -0.000004334 0.000010894 0.000070979 -0.000011789 -0.000022174 -0.000007238 0.000092484 0.000025844 0.000042289 -0.000034473 -0.000014686 -0.000065389 -0.000004958 0.000006208 -0.000004452 -0.000015089 -0.000014318 0.000000960 -0.000024656 -0.000014751 0.000027907 -0.000000028 -0.000014538 0.000001968 -0.000004686 0.000000840 0.000005320 0.000015259 -0.000054910 0.000014964 0.000000817 -0.000006806 0.000005954 0.000005208 0.000000726 0.000000221 0.000004513 0.000000380 -0.000002697 0.000012740 -0.000004757 -0.000083797 -0.000007957 0.000007631 0.000005572 0.000002479 0.000009003 -0.000008207 -0.000006406 0.000006191 -0.000006205 -0.000003920 0.000006069 -0.000024881 -0.000004088 0.000000544 0.000005766 0.000000382 0.000001368 -0.000002695 0.000015009 0.000016294 -0.000006574 -0.000000121 -0.000002583 0.000007519 0.000003926 -0.000000668 0.000000163 0.000003734 -0.000002745 0.000003202 -0.000015679 0.000007484 0.000006454 0.000003334 0.000001762 0.000005058 -0.000004017 -0.000000604 0.000011544 210.12529999999992 AuxInfo=1/0/N:16,15,13,14,10,11,8,9,7,12,4,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,14.1,15.1/rA:29OO1O1NNN2C3CCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s3s5;;s1s7;s4s5;s7;s7;s1s2s4;s10;s11;s13s14;s5;s8;s8;s9;s9;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000051112 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.12529999999992 0 1 AuxInfo=1/0/N:16,15,13,14,10,11,8,9,7,12,4,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,14.1,15.1/rA:29OO1O1NNN2C3CCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s3s5;;s1s7;s4s5;s7;s7;s1s2s4;s10;s11;s13s14;s5;s8;s8;s9;s9;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13250.inp" -scrdir="/scratch/" chk=000051112-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 000051112 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 16 16 16 14 14 14 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 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 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 (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| 0.000162 0.000037 0.080999 0.032065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.485257e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.5914571133 186 436 186 59 59 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 29 29 29 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 0 210.12529999999992 AuxInfo=1/0/N:16,15,13,14,10,11,8,9,7,12,4,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,14.1,15.1/rA:29OO1O1NNN2C3CCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s3s5;;s1s7;s4s5;s7;s7;s1s2s4;s10;s11;s13s14;s5;s8;s8;s9;s9;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361361 0.000000 4.899059 4.983277 0.000000 2.275393 2.348018 3.035428 0.000000 4.405184 3.453792 2.239050 2.464104 0.000000 5.019714 4.580595 1.294045 3.167312 1.381139 0.000000 2.428073 4.249442 7.095343 4.697223 6.731534 7.245560 0.000000 1.504870 2.771703 6.296235 3.653086 5.556046 6.265928 1.507878 0.000000 3.653290 2.861921 2.656703 1.455382 1.488068 2.491834 6.078272 4.905604 0.000000 3.275340 5.095642 7.366080 5.410953 7.187775 7.500598 1.417588 2.539471 6.778789 0.000000 3.272789 5.121587 7.925264 5.417275 7.675710 8.218037 1.417699 2.540549 6.812045 2.443598 0.000000 1.399606 1.261643 4.237225 1.381968 3.253369 4.131922 3.714726 2.445902 2.466137 4.533596 4.547987 0.000000 4.502834 6.468243 8.389228 6.601250 8.444533 8.646284 2.457802 3.839237 8.008942 1.412457 2.824282 5.832676 0.000000 4.500967 6.488771 8.885011 6.606410 8.864236 9.276534 2.457908 3.839999 8.037131 2.824298 1.412513 5.843889 2.447825 0.000000 5.006466 7.067114 9.097419 7.126955 9.209419 9.471186 2.840569 4.348443 8.573623 2.448243 2.448278 6.391460 1.414489 1.414509 0.000000 5.052827 3.526556 3.581765 3.496404 1.471134 2.434761 7.215096 5.907556 2.591239 7.634701 8.268571 3.812610 8.971287 9.517461 9.832845 0.000000 2.121479 2.681672 6.367746 3.949584 5.423818 6.137601 2.184243 1.104301 5.044970 2.713013 3.428551 2.676129 4.104563 4.609788 4.880304 5.538024 0.000000 2.121058 2.717167 6.846075 3.958877 5.896021 6.780860 2.184125 1.104238 5.080198 3.426610 2.715792 2.695701 4.608634 4.106874 4.880908 6.170628 1.792581 0.000000 3.948855 2.555160 3.707913 2.092746 2.094151 3.354354 6.299179 4.985017 1.100491 7.135791 6.983227 2.611374 8.422986 8.293902 8.940130 2.626559 5.094887 4.938988 0.000000 4.340772 3.869401 2.440340 2.086152 2.101510 2.670443 6.750867 5.701213 1.102263 7.468239 7.349785 3.327584 8.610249 8.507485 9.081821 3.369300 5.968168 5.862364 1.814921 0.000000 3.364585 4.898480 6.996449 5.290227 6.745253 6.997777 2.178076 2.743532 6.557206 1.096728 3.437323 4.423337 2.177960 3.921024 3.441654 7.073680 2.503737 3.748782 6.947519 7.321729 0.000000 3.360308 4.946161 8.009586 5.301970 7.641351 8.307568 2.178076 2.745047 6.618382 3.437264 1.096779 4.449566 3.921060 2.178229 3.441854 8.243347 3.751830 2.508232 6.666400 7.105824 4.342825 0.000000 2.399538 3.238057 2.761492 1.021138 2.986916 3.271615 4.652493 3.898884 2.146094 5.246859 5.299915 2.082343 6.299968 6.344239 6.788179 4.206069 4.309518 4.360600 2.986815 2.378907 5.184031 5.279490 0.000000 5.317090 7.222606 8.809226 7.306227 8.966231 9.046490 3.448599 4.715494 8.677838 2.177430 3.919816 6.593477 1.095538 3.441256 2.179886 9.457803 4.806180 5.558607 9.155729 9.285747 2.506876 5.016595 6.962734 0.000000 5.314349 7.255205 9.634187 7.314628 9.659084 10.094789 3.448705 4.716543 8.724115 3.919856 2.177444 6.611134 3.441328 1.095562 2.180008 10.362734 5.560402 4.809356 8.944038 9.116117 5.016583 2.507154 7.033952 4.347640 0.000000 6.064503 8.158478 9.980077 8.136375 10.216516 10.410841 3.936367 5.444242 9.588384 3.441548 3.441602 7.456922 2.180736 2.180768 1.095799 10.873037 5.956215 5.956932 9.988741 10.052154 4.347129 4.347402 7.735095 2.512050 2.512231 0.000000 5.786354 4.008341 4.229420 4.105202 2.132646 3.149222 7.992682 6.615435 2.950207 8.530340 8.964713 4.448389 9.886268 10.264062 10.681256 1.105568 6.294758 6.723736 2.662554 3.569415 8.025072 8.826516 4.887774 10.427893 11.057241 11.737956 0.000000 4.492406 2.750997 4.221037 3.383413 2.119971 3.185447 6.487068 5.124880 2.845409 6.922690 7.583295 3.283834 8.299027 8.858526 9.176053 1.103609 4.649920 5.352899 2.704313 3.836046 6.352428 7.575141 4.199081 8.806150 9.726169 10.235546 1.796560 0.000000 5.738111 4.411265 3.726914 4.284161 2.087798 2.443242 7.791295 6.566777 3.473496 8.033438 8.934011 4.625041 9.333749 10.120557 10.301498 1.101389 6.091295 6.951811 3.682045 4.141055 7.355974 9.014864 4.845529 9.706495 11.018340 11.312127 1.799183 1.808463 0.000000 C10H13N3O3 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 0 210.12529999999992 AuxInfo=1/0/N:16,15,13,14,10,11,8,9,7,12,4,6,5,2,3,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.2,14.1,15.1/rA:29OO1O1NNN2C3CCC3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s3s5;;s1s7;s4s5;s7;s7;s1s2s4;s10;s11;s13s14;s5;s8;s8;s9;s9;s10;s11;s4;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2329070 0.1871601 0.1788828 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= 7503 NPrTT= 38601 LenC2= 6440 LenP2D= 21005. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.13D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 178 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -777.442780297125 -777.114919686869 0.327860610256 -777.574464414605 -0.459544727736 -777.732017554079 -0.157553139475 -777.705865637006 0.026151917073 -777.757807859340 -0.051942222334 -777.764571222698 -0.006763363358 -777.764974086915 -0.000402864216 -777.765077664924 -0.000103578009 -777.765081040671 -0.000003375747 -777.765098283436 -0.000017242765 -777.765095936208 0.000002347228 -777.765098807105 -0.000002870897 -777.765098820776 -0.000000013671 -777.765098902579 -0.000000081803 -777.765098914240 -0.000000011661 -777.765098914879 -0.000000000638 -777.765098914925 -0.000000000046 -777.765098914916 0.000000000008 -777.765098915 19 7.741954913510e+02 -3.870254204957e+03 1.291702157577e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 402653184 MDV= 251296113 LenX= 251296113 LenY= 251261076 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510331. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 2.70D+02 8.87D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 2.39D+02 3.90D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 8.53D-01 9.46D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 4.97D-04 2.75D-03. 66 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 5.27D-08 1.98D-05. 9 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 3.24D-12 1.80D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 6.21D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 425 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.706 -15.707 126.652 11.091 4.285 114.493 259.203 -42.067 280.476 31.797 -5.122 222.162 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1267.600S 2017-05-16T06:28:51.000+02:00 -18.80611 -18.77728 -18.75521 -14.11224 -14.07338 -14.04163 -10.05329 -9.99002 -9.96296 -9.94240 -9.92468 -9.91580 -9.91548 -9.91537 -9.91485 -9.91472 -1.04098 -1.01362 -0.93290 -0.89311 -0.85350 -0.78682 -0.71727 -0.68952 -0.68311 -0.67759 -0.63315 -0.56895 -0.55551 -0.53763 -0.53389 -0.50431 -0.47138 -0.46355 -0.46082 -0.45016 -0.43793 -0.42035 -0.41086 -0.40164 -0.39462 -0.38308 -0.38199 -0.37559 -0.37227 -0.36262 -0.35814 -0.33375 -0.32398 -0.32119 -0.30776 -0.30597 -0.25701 -0.24997 -0.24270 -0.23438 -0.23284 -0.22961 -0.18819 -0.09572 -0.05539 -0.04622 -0.01962 0.04796 0.06986 0.07445 0.08492 0.08824 0.09553 0.09691 0.09977 0.11499 0.12369 0.12773 0.13206 0.14559 0.14928 0.15235 0.15557 0.15931 0.17095 0.18232 0.18454 0.18743 0.21319 0.21441 0.21736 0.23168 0.24854 0.25392 0.26128 0.27344 0.27995 0.28133 0.28924 0.30670 0.31453 0.32188 0.32873 0.33158 0.33941 0.34254 0.34995 0.36223 0.36347 0.37266 0.38733 0.39528 0.39620 0.39998 0.42158 0.42664 0.43761 0.44627 0.46021 0.46566 0.47853 0.48987 0.50716 0.51399 0.53132 0.56084 0.59798 0.60325 0.60728 0.61877 0.63654 0.63752 0.64248 0.65494 0.66720 0.69340 0.70690 0.72476 0.73116 0.77345 0.79023 0.80009 0.82950 0.83959 0.85600 0.87191 0.88940 0.90903 0.91625 0.92302 0.93961 0.96027 0.97616 0.99432 1.02319 1.04121 1.07387 1.07863 1.09491 1.12026 1.13005 1.14715 1.15703 1.17019 1.21461 1.29237 1.29346 1.33142 1.35657 1.44041 1.48625 1.64034 1.66910 1.72188 22.30425 22.34925 22.48252 22.51214 22.54395 22.54624 22.58887 22.64955 22.65904 22.76853 31.28280 31.42930 31.47449 41.47602 41.50987 41.53247 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 O O O N N N C C C C C C C C C C H H H H H H H H H H H H H -0.287760 -0.303296 -0.282427 -0.326065 -0.029191 0.051643 0.474339 -0.429078 -0.434848 -0.382919 -0.382032 0.327759 -0.223543 -0.223831 -0.230121 -0.593568 0.233179 0.233722 0.257022 0.282224 0.234567 0.234343 0.350444 0.229667 0.229194 0.231595 0.234407 0.272030 0.252546 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 O O O N N N C C C C C C C C C C -0.287760 -0.303296 -0.282427 0.024379 -0.029191 0.051643 0.474339 0.037823 0.104398 -0.148353 -0.147688 0.327759 0.006124 0.005362 0.001474 0.165414 0.00000 -6.01180075e-01 -8.80396877e-01 9.26353942e-03 1.77705602e+02 -1.57066473e+01 1.26651952e+02 1.10911469e+01 4.28526480e+00 1.14492609e+02 -25.9674 -5.2852 0.0007 0.0008 0.0009 2.7009 4.6999 12.1454 35.4247 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 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 -20.1272 11.5654 35.2702 49.2259 65.3286 69.6820 120.9117 154.9898 159.5946 194.4494 236.8260 242.8255 311.0545 319.4685 346.9495 376.3097 402.4058 412.0079 501.8769 552.4559 570.2703 616.4970 618.0811 628.4498 676.6180 703.1369 706.1500 759.2260 813.3184 833.0910 853.8826 868.3491 917.7211 933.4433 947.9173 963.7568 977.7720 991.2543 998.5906 1018.5065 1026.3424 1088.3323 1112.5944 1119.8156 1173.5779 1183.3661 1188.5061 1193.2038 1206.4144 1227.4733 1237.8274 1321.4789 1325.3578 1342.9362 1354.9114 1385.9918 1394.4820 1425.0031 1428.6063 1439.6686 1462.5709 1473.6269 1479.8281 1487.6601 1488.9474 1596.4731 1617.1729 1641.2311 2986.7190 3014.9441 3049.8825 3075.8776 3079.1565 3120.9222 3123.1695 3123.2529 3125.2607 3137.2714 3150.1670 3166.0804 3570.4549 4.2320 4.0133 8.0830 4.8550 5.4492 5.5425 5.5114 2.4247 1.6702 3.1756 4.8744 9.8119 4.8175 2.2101 5.6186 2.0501 2.7951 4.7616 4.0000 4.4408 2.8905 6.0740 1.5791 4.5758 4.3220 1.7371 11.6847 1.9595 4.0957 5.1183 1.2472 3.9171 5.0687 1.6657 1.6217 3.0728 1.3931 6.0887 1.3291 2.3589 2.1781 1.5156 5.2255 1.3219 1.0538 1.7093 1.2386 1.0907 3.3886 2.4097 2.4148 8.3501 1.2745 1.4828 1.3985 8.7457 1.1844 1.1122 1.1805 2.1835 1.0498 1.2055 1.5817 2.0225 1.1689 6.1297 6.1906 8.7216 1.0345 1.0577 1.0588 1.1009 1.1081 1.1015 1.0855 1.1052 1.0884 1.0920 1.0964 1.1017 1.0779 0.0010 0.0003 0.0059 0.0069 0.0137 0.0159 0.0475 0.0343 0.0251 0.0707 0.1611 0.3409 0.2746 0.1329 0.3985 0.1711 0.2667 0.4762 0.5936 0.7986 0.5538 1.3601 0.3554 1.0648 1.1658 0.5060 3.4329 0.6655 1.5963 2.0930 0.5358 1.7402 2.5152 0.8551 0.8586 1.6816 0.7847 3.5249 0.7809 1.4417 1.3518 1.0577 3.8111 0.9767 0.8552 1.4103 1.0308 0.9150 2.9057 2.1392 2.1799 8.5914 1.3190 1.5756 1.5126 9.8984 1.3570 1.3307 1.4195 2.6665 1.3231 1.5424 2.0407 2.6372 1.5269 9.2048 9.5388 13.8416 5.4370 5.6648 5.8027 6.1366 6.1901 6.3212 6.2385 6.3519 6.2632 6.3325 6.4101 6.5065 8.0964 0.2023 0.2226 4.0996 1.9785 5.8538 9.7129 1.4120 4.6508 2.3540 2.7183 1.1432 10.7449 5.3869 1.1106 5.9828 12.5007 0.0018 4.6720 20.4089 20.0329 18.6543 0.6510 87.0443 11.4593 16.1939 54.5045 18.4344 71.7587 10.5196 21.1267 0.0167 10.9836 254.9090 2.3943 2.0120 165.1993 0.0066 0.9603 0.0370 18.1999 2.7419 7.3678 76.0248 6.6159 0.0057 248.4022 49.9956 1.1787 106.2930 16.6960 187.3832 82.0825 0.2510 47.3658 8.9589 0.4667 5.0649 29.0577 33.0046 9.3656 8.7105 114.3337 257.6685 29.8050 34.4379 0.6910 0.0740 245.0181 32.7857 21.8268 18.0423 15.7823 13.6374 4.8472 4.8714 0.4757 2.3154 14.5007 39.0497 19.4114 47.6820 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.10 0.13 -0.01 0.02 -0.03 0.04 -0.01 0.05 -0.02 0.06 0.02 0.03 -0.06 -0.07 0.07 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