Gaussian 09 GINC-KIMIK2072 CBGUSER 000093534 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.15519999999992 0 1 AuxInfo=1/0/N:16,12,14,13,11,10,15,7,9,5,6,8,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s1s2s3;s4s7;s5;s9s10;s1;s7;s13;s4s14;s3;s10;s11;s12;s12;s12;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19809.inp" -scrdir="/scratch/" chk=000093534.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 000093534 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 9 10 10 11 12 12 12 13 13 14 14 15 16 16 16 5 8 12 6 8 8 16 23 9 15 6 10 7 9 13 11 11 17 18 19 20 21 14 22 15 24 25 26 27 28 1.3709 1.3666 1.4467 1.3787 1.3139 1.3542 1.4614 1.0167 1.3457 1.3549 1.3902 1.3919 1.418 1.4133 1.4042 1.3932 1.4024 1.0837 1.0897 1.0932 1.0909 1.0932 1.3864 1.0867 1.3825 1.0837 1.0854 1.0939 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 6 8 8 16 9 1 1 6 2 2 5 6 6 9 1 1 2 4 4 7 5 5 11 9 9 10 1 1 1 19 19 20 7 7 14 13 13 15 4 4 14 3 3 3 26 26 27 1 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 12 12 8 16 23 23 15 6 10 10 5 7 7 9 13 13 2 3 3 7 11 11 11 17 17 10 18 18 19 20 21 20 21 21 14 22 22 15 24 24 14 25 25 26 27 28 27 28 28 107.7491 125.5338 126.7171 105.1704 124.7468 120.7036 114.5496 118.2495 104.6236 132.2771 123.0993 110.566 130.8263 118.6077 119.9726 120.8343 119.1931 111.8909 119.5463 128.5627 121.0914 120.3814 118.5273 116.907 122.6157 120.4773 122.8861 119.225 117.8889 108.367 110.745 108.3711 109.3076 110.7412 109.3025 119.3866 121.2208 119.3926 117.6455 121.1575 121.197 124.434 114.909 120.6569 109.7085 110.4588 110.4588 108.4507 108.4574 109.2554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 12 5 5 12 12 5 5 5 8 8 8 8 8 6 6 16 16 23 23 8 8 8 23 23 23 15 15 9 9 1 1 10 10 1 1 6 6 2 2 5 5 6 6 13 13 6 6 9 9 4 4 7 7 5 5 17 17 7 7 22 22 13 13 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 5 5 5 5 8 8 8 8 12 12 12 12 12 12 6 6 8 8 8 8 8 8 16 16 16 16 16 16 9 9 15 15 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 6 10 6 10 2 3 2 3 19 20 21 19 20 21 5 7 1 3 1 2 1 2 26 27 28 26 27 28 7 11 14 25 2 7 2 7 11 17 11 17 9 13 9 13 4 11 4 11 14 22 14 22 10 18 10 18 9 18 9 18 15 24 15 24 4 25 4 25 0.004 179.9968 -179.9337 0.0591 0.0014 179.9493 179.9381 -0.114 -119.8283 0.0591 119.9427 60.2458 -179.8668 -59.9832 0.0087 179.9955 -0.0061 -179.9482 179.9709 -0.0909 0.0391 179.9773 -179.9949 60.503 -60.4847 -0.0594 -119.5614 119.4509 0.0148 -179.9862 -0.0151 179.9901 -0.0079 -179.9965 179.9985 0.0099 179.9938 0.0062 -0.0146 179.9978 -179.9813 0.0095 0.0046 179.9954 179.9855 -0.0135 -0.0054 179.9956 -179.9955 0.0087 -0.0047 179.9995 -179.9903 0.0075 0.0087 -179.9935 0.005 -179.9928 179.9929 -0.0049 0.0049 -179.9968 -179.9993 -0.001 0.0051 179.9997 -179.9932 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6656 LenP2D= 22629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.74D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00879 0.01074 0.01446 0.01637 0.01959 0.01972 0.02025 0.02076 0.02104 0.02115 0.02136 0.02147 0.02156 0.02158 0.02242 0.02274 0.02290 0.02298 0.02310 0.02323 0.02379 0.07298 0.07339 0.07502 0.07641 0.12493 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16176 0.16337 0.20875 0.22140 0.22603 0.23315 0.23524 0.24785 0.24950 0.25000 0.25047 0.25242 0.27418 0.34320 0.34332 0.34376 0.34443 0.34467 0.34735 0.34864 0.35194 0.35367 0.35549 0.35584 0.36925 0.38218 0.38805 0.39506 0.42373 0.42707 0.43728 0.44840 0.44902 0.45576 0.46350 0.46944 0.47839 0.49726 0.50587 0.52260 0.54126 0.54587 0.61646 RFO step: Lambda=-5.49976239D-06. 1 2 0.00090369 0.00000049 0.00000037 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.67400 2.66311 2.76116 2.66281 2.55466 2.60215 2.77208 1.92121 2.62757 2.54956 2.69102 2.68086 2.70057 2.75064 2.69863 2.71780 2.64579 2.07122 2.06679 2.09234 2.08036 2.09234 2.64238 2.06868 2.70546 2.06912 2.07365 2.08389 2.08864 2.08867 1.85266 2.22483 2.20569 1.82188 2.09995 2.09093 2.09230 2.05625 1.83696 2.30164 2.14458 1.93913 2.25059 2.09347 2.05086 2.16818 2.06415 1.97414 2.13098 2.17807 2.12611 2.05573 2.10135 2.05478 2.12885 2.09956 2.12134 2.04304 2.11881 1.94546 1.90540 1.94531 1.88054 1.90444 1.88043 2.07872 2.07559 2.12887 2.07757 2.11603 2.08959 2.16357 2.02374 2.09588 1.90324 1.93667 1.93677 1.90538 1.90540 1.87587 0.00001 -3.14152 -3.14108 0.00057 -0.00001 3.14153 3.14109 -0.00056 -2.07405 0.00138 2.07657 1.06814 -3.13962 -1.06442 0.00001 3.14159 0.00000 -3.14153 3.14121 -0.00045 0.00016 -3.14150 3.14127 1.04190 -1.04247 -0.00087 -2.10024 2.09858 0.00001 3.14159 -0.00002 3.14159 -0.00002 3.14159 3.14152 -0.00005 -3.14159 0.00003 0.00007 -3.14149 -3.14157 0.00002 0.00000 -3.14159 -3.14158 0.00003 0.00001 -3.14157 3.14158 0.00000 -0.00001 3.14159 -3.14158 -0.00002 -0.00001 3.14155 -0.00004 3.14159 3.14152 -0.00003 0.00001 -3.14157 3.14158 0.00000 0.00001 3.14159 3.14159 -0.00002 -0.00047 -0.00068 -0.00021 0.00008 -0.00037 -0.00013 0.00014 -0.00005 0.00035 -0.00038 -0.00064 0.00003 -0.00013 -0.00073 0.00004 -0.00030 -0.00009 -0.00014 0.00002 -0.00006 -0.00011 -0.00006 -0.00030 -0.00002 0.00012 -0.00011 -0.00005 -0.00013 -0.00008 -0.00008 0.00010 -0.00004 -0.00006 -0.00040 0.00019 0.00003 -0.00022 -0.00010 -0.00011 -0.00013 0.00024 0.00019 -0.00005 -0.00013 0.00003 -0.00025 0.00022 0.00022 -0.00011 -0.00011 -0.00007 -0.00013 0.00020 -0.00026 0.00007 0.00019 -0.00008 -0.00003 0.00011 -0.00006 0.00017 -0.00006 -0.00004 0.00004 -0.00004 -0.00010 0.00003 0.00006 -0.00006 0.00015 -0.00009 0.00010 0.00000 -0.00010 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00002 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 0.00000 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 0.00023 -0.00019 -0.00024 0.00036 0.00029 0.00016 0.00001 -0.00004 0.00045 -0.00023 -0.00040 -0.00016 -0.00012 -0.00029 0.00017 0.00002 -0.00001 -0.00002 -0.00007 -0.00002 0.00004 -0.00002 -0.00036 0.00000 0.00023 -0.00003 0.00000 -0.00007 -0.00003 -0.00003 -0.00004 0.00027 -0.00023 -0.00001 -0.00061 0.00001 0.00060 -0.00013 0.00020 -0.00024 0.00004 -0.00012 -0.00017 0.00029 -0.00035 0.00042 -0.00007 -0.00004 0.00008 -0.00004 0.00007 -0.00033 0.00025 -0.00012 -0.00028 0.00041 -0.00011 -0.00068 0.00079 0.00007 0.00025 0.00008 -0.00019 -0.00005 -0.00019 0.00008 -0.00037 0.00029 0.00002 0.00030 -0.00033 0.00002 0.00040 -0.00043 0.00026 -0.00014 -0.00015 0.00012 0.00012 -0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00024 0.00021 0.00001 -0.00022 0.00023 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00097 -0.00127 -0.00043 0.00019 -0.00060 -0.00024 0.00043 -0.00011 0.00065 -0.00067 -0.00115 0.00026 -0.00028 -0.00160 0.00011 -0.00055 -0.00017 -0.00036 0.00010 -0.00014 -0.00033 -0.00014 -0.00049 -0.00003 0.00035 -0.00028 -0.00011 -0.00035 -0.00018 -0.00019 0.00017 -0.00009 -0.00008 -0.00150 0.00097 0.00032 -0.00129 -0.00036 -0.00059 -0.00054 0.00113 0.00103 -0.00028 -0.00075 0.00006 -0.00101 0.00095 0.00089 -0.00037 -0.00052 -0.00031 -0.00048 0.00079 -0.00093 0.00019 0.00074 -0.00030 -0.00016 0.00046 -0.00032 0.00103 -0.00032 -0.00023 0.00009 -0.00024 -0.00054 0.00019 0.00035 -0.00022 0.00081 -0.00059 0.00048 -0.00002 -0.00047 -0.00025 0.00005 0.00005 -0.00022 -0.00023 0.00059 -0.00001 0.00000 -0.00017 -0.00016 -0.00001 -0.00002 0.00014 0.00014 -0.00011 0.00006 0.00023 -0.00030 -0.00013 0.00004 -0.00003 -0.00001 0.00003 0.00003 0.00010 0.00009 -0.00004 -0.00005 -0.00010 0.00031 -0.00051 0.00004 0.00045 -0.00037 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00073 -0.00147 -0.00067 0.00055 -0.00032 -0.00007 0.00045 -0.00014 0.00109 -0.00090 -0.00155 0.00010 -0.00040 -0.00190 0.00028 -0.00053 -0.00018 -0.00038 0.00003 -0.00015 -0.00030 -0.00016 -0.00085 -0.00003 0.00058 -0.00032 -0.00011 -0.00042 -0.00021 -0.00022 0.00013 0.00018 -0.00031 -0.00151 0.00036 0.00033 -0.00069 -0.00049 -0.00039 -0.00078 0.00117 0.00091 -0.00045 -0.00046 -0.00029 -0.00059 0.00087 0.00085 -0.00029 -0.00056 -0.00024 -0.00080 0.00104 -0.00105 -0.00009 0.00115 -0.00040 -0.00085 0.00125 -0.00025 0.00129 -0.00024 -0.00042 0.00004 -0.00043 -0.00046 -0.00018 0.00064 -0.00020 0.00112 -0.00091 0.00051 0.00039 -0.00089 0.00001 -0.00009 -0.00009 -0.00011 -0.00011 0.00039 0.00000 0.00000 -0.00019 -0.00018 -0.00002 -0.00002 0.00017 0.00016 -0.00008 0.00008 0.00022 -0.00030 -0.00014 0.00000 -0.00003 -0.00001 0.00003 0.00003 0.00012 0.00011 -0.00005 -0.00005 -0.00011 0.00007 -0.00030 0.00005 0.00023 -0.00014 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 2.67326 2.66165 2.76049 2.66337 2.55434 2.60207 2.77252 1.92106 2.62867 2.54866 2.68947 2.68097 2.70017 2.74874 2.69891 2.71727 2.64561 2.07084 2.06683 2.09219 2.08006 2.09218 2.64153 2.06865 2.70604 2.06881 2.07354 2.08347 2.08843 2.08845 1.85280 2.22501 2.20538 1.82037 2.10031 2.09126 2.09161 2.05577 1.83657 2.30086 2.14575 1.94004 2.25013 2.09301 2.05057 2.16759 2.06502 1.97499 2.13069 2.17750 2.12587 2.05493 2.10238 2.05373 2.12875 2.10071 2.12094 2.04219 2.12006 1.94522 1.90668 1.94506 1.88012 1.90449 1.88000 2.07826 2.07541 2.12951 2.07737 2.11714 2.08867 2.16408 2.02412 2.09498 1.90325 1.93658 1.93668 1.90528 1.90529 1.87626 0.00001 -3.14152 -3.14127 0.00039 -0.00002 3.14151 3.14126 -0.00040 -2.07413 0.00145 2.07679 1.06784 -3.13976 -1.06442 -0.00001 3.14158 0.00002 -3.14150 3.14132 -0.00034 0.00011 -3.14155 3.14116 1.04197 -1.04277 -0.00082 -2.10001 2.09844 0.00000 3.14158 0.00000 3.14159 0.00000 -3.14159 3.14154 -0.00005 3.14158 0.00003 0.00006 -3.14149 -3.14158 0.00002 0.00001 -3.14158 -3.14159 0.00002 0.00000 -3.14158 3.14158 -0.00001 0.00000 3.14159 -3.14159 -0.00003 -0.00001 3.14155 -0.00003 3.14159 3.14152 -0.00004 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000726 0.000150 0.003306 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.822198e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 5 6 7 7 9 10 10 11 12 12 12 13 13 14 14 15 16 16 16 5 8 12 6 8 8 16 23 9 15 6 10 7 9 13 11 11 17 18 19 20 21 14 22 15 24 25 26 27 28 1.415 1.4093 1.4611 1.4091 1.3519 1.377 1.4669 1.0167 1.3905 1.3492 1.424 1.4187 1.4291 1.4556 1.4281 1.4382 1.4001 1.096 1.0937 1.1072 1.1009 1.1072 1.3983 1.0947 1.4317 1.0949 1.0973 1.1027 1.1053 1.1053 -DE/DX = -0.0005|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 5 5 8 6 8 8 16 9 1 1 6 2 2 5 6 6 9 1 1 2 4 4 7 5 5 11 9 9 10 1 1 1 19 19 20 7 7 14 13 13 15 4 4 14 3 3 3 26 26 27 1 1 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 8 12 12 8 16 23 23 15 6 10 10 5 7 7 9 13 13 2 3 3 7 11 11 11 17 17 10 18 18 19 20 21 20 21 21 14 22 22 15 24 24 14 25 25 26 27 28 27 28 28 106.1499 127.4731 126.377 104.3858 120.3185 119.8017 119.8798 117.8146 105.2501 131.8744 122.8754 111.1041 128.9492 119.9467 117.5054 124.2276 118.267 113.1101 122.0959 124.794 121.8169 117.7847 120.3984 117.7303 121.974 120.2957 121.5437 117.0577 121.3986 111.4669 109.1711 111.458 107.7469 109.1165 107.7406 119.1019 118.9227 121.9754 119.0361 121.2394 119.7245 123.9634 115.9516 120.085 109.0478 110.9631 110.9689 109.1704 109.1712 107.4792 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 12 12 5 5 12 12 5 5 5 8 8 8 8 8 6 6 16 16 23 23 8 8 8 23 23 23 15 15 9 9 1 1 10 10 1 1 6 6 2 2 5 5 6 6 13 13 6 6 9 9 4 4 7 7 5 5 17 17 7 7 22 22 13 13 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 5 5 5 5 8 8 8 8 12 12 12 12 12 12 6 6 8 8 8 8 8 8 16 16 16 16 16 16 9 9 15 15 6 6 6 6 10 10 10 10 7 7 7 7 9 9 9 9 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 6 10 6 10 2 3 2 3 19 20 21 19 20 21 5 7 1 3 1 2 1 2 26 27 28 26 27 28 7 11 14 25 2 7 2 7 11 17 11 17 9 13 9 13 4 11 4 11 14 22 14 22 10 18 10 18 9 18 9 18 15 24 15 24 4 25 4 0.0008 -179.9959 -179.9706 0.0327 -0.0004 179.9962 179.9714 -0.032 -118.8344 0.0789 118.9789 61.1998 -179.887 -60.987 0.0008 179.9997 -0.0002 -179.9967 179.9779 -0.0259 0.0092 -179.9946 179.9815 59.6965 -59.7289 -0.0498 -120.3348 120.2397 0.0006 179.9996 -0.0011 179.9999 -0.001 -180.0 179.9961 -0.003 180.0003 0.0019 0.0041 -179.9943 -179.9988 0.0014 0.0001 -179.9998 -179.9995 0.0015 0.0004 -179.9986 179.999 -0.0002 -0.0009 180.0 -179.9994 -0.0014 -0.0004 179.9976 -0.0024 179.9997 179.996 -0.0019 0.0004 -179.9989 -180.0004 0.0003 0.0006 179.9996 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.15519999999992 AuxInfo=1/0/N:16,12,14,13,11,10,15,7,9,5,6,8,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s1s2s3;s4s7;s5;s9s10;s1;s7;s13;s4s14;s3;s10;s11;s12;s12;s12;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.220946 0.000000 2.350815 2.403778 0.000000 5.477396 4.936193 7.158832 0.000000 1.370901 2.275990 3.490317 4.135304 0.000000 2.185061 1.378675 3.471875 3.688031 1.390243 0.000000 3.527830 2.543145 4.841236 2.402657 2.414799 1.417986 0.000000 1.366565 1.313866 1.354153 5.816844 2.211129 2.138934 3.535621 0.000000 4.133585 3.780825 5.891366 1.345738 2.789716 2.451629 1.413300 4.539516 0.000000 2.526682 3.602441 4.816710 3.675351 1.391915 2.446157 2.830399 3.585362 2.455549 0.000000 3.718232 4.149499 5.846371 2.376692 2.381375 2.787092 2.412327 4.522726 1.393247 1.402412 0.000000 1.446728 3.614509 2.899340 6.591243 2.505540 3.595905 4.870555 2.514862 5.255224 3.151529 4.530176 0.000000 4.634229 3.043404 5.444618 2.794124 3.707523 2.454320 1.404220 4.286252 2.430068 4.234562 3.693199 6.049937 0.000000 5.891488 4.426860 6.829561 2.421882 4.823760 3.713079 2.409265 5.652412 2.773991 5.053696 4.167035 7.267716 1.386405 0.000000 6.184484 5.156893 7.524849 1.354932 4.935704 4.134607 2.716929 6.243443 2.317953 4.773502 3.603257 7.441165 2.368982 1.382488 0.000000 3.727698 3.011118 1.461420 7.946758 4.702564 4.331872 5.549292 2.495061 6.776546 6.080423 6.963589 4.357297 5.817874 7.181861 8.088199 0.000000 2.900050 4.451674 5.248386 4.539782 2.176696 3.434740 3.913977 4.167630 3.429725 1.083725 2.164007 3.003293 5.318058 6.106085 5.729264 6.618953 0.000000 4.639314 5.236756 6.854585 2.614353 3.364726 3.876755 3.401387 5.553474 2.147377 2.141026 1.089736 5.254299 4.573293 4.805806 3.963117 8.017728 2.461980 0.000000 2.069998 3.989360 2.894221 7.230881 3.189042 4.148275 5.449199 2.819787 5.902801 3.876116 5.222811 1.093226 6.559572 7.804683 8.038012 4.266186 3.714900 5.942946 0.000000 2.097926 4.305247 3.960946 6.401838 2.631625 3.948970 5.034016 3.391076 5.118768 2.752570 4.147724 1.090950 6.337716 7.435821 7.405768 5.422309 2.260008 4.684437 1.781570 0.000000 2.070043 3.988045 2.892404 7.231748 3.189711 4.147924 5.449140 2.818245 5.903574 3.877778 5.224276 1.093216 6.559016 7.804395 8.038336 4.263620 3.717366 5.944836 1.799103 1.781505 0.000000 4.740166 2.767656 5.055162 3.880803 4.090205 2.709674 2.175941 4.081117 3.426061 4.892927 4.583860 6.186871 1.086711 2.140545 3.357860 5.172509 5.964273 5.536685 6.616128 6.647488 6.615007 0.000000 2.566551 3.296148 1.016749 7.821140 3.889287 4.182958 5.593287 2.067250 6.509832 5.087958 6.267515 2.558677 6.329710 7.705499 8.306449 2.098630 5.317475 7.205773 2.385950 3.647110 2.384378 6.015855 0.000000 6.789095 5.115899 7.482570 3.394726 5.805348 4.605910 3.402337 6.398982 3.857089 6.118869 5.250288 8.197681 2.156695 1.083727 2.153569 7.652144 7.178406 5.866033 8.699793 8.433169 8.699239 2.480543 8.410456 0.000000 7.249398 6.233516 8.607665 2.062190 5.977647 5.218377 3.801240 7.328768 3.271998 5.702874 4.437508 8.479373 3.365362 2.149302 1.085366 9.144618 6.598591 4.593545 9.080705 8.390686 9.081136 4.272346 9.391777 2.497273 0.000000 4.447582 4.064090 2.100174 8.996207 5.567218 5.345841 6.607235 3.370692 7.797403 6.911537 7.892349 4.784245 6.911146 8.275799 9.173141 1.093939 7.339070 8.922705 4.555123 5.874957 4.552794 6.259788 2.255220 8.737732 10.232887 0.000000 4.104334 3.047477 2.109811 7.849837 4.918937 4.375592 5.470584 2.829819 6.749170 6.292296 7.060301 4.874933 5.589713 6.912911 7.888240 1.094329 6.910943 8.126491 4.663287 5.899004 4.993049 4.870649 2.824644 7.308645 8.919303 1.775392 0.000000 4.103975 3.048196 2.109767 7.850924 4.919039 4.376181 5.471516 2.829678 6.750005 6.292364 7.060745 4.873602 5.591041 6.914362 7.889555 1.094271 6.910761 8.126901 4.994414 5.897237 4.659090 4.872107 2.824035 7.310256 8.920691 1.775419 1.784601 0.000000 1.1537452 0.3640270 0.2777018 -9.95455 -9.93287 -9.92701 -9.91675 -9.91332 -9.91238 -9.90494 -9.89923 -9.89628 -9.89141 -9.88607 -0.97271 -0.86749 -0.85826 -0.83339 -0.76268 -0.72458 -0.69498 -0.67652 -0.66712 -0.63363 -0.58505 -0.57154 -0.55509 -0.52264 -0.50972 -0.49173 -0.46156 -0.45237 -0.44260 -0.42996 -0.41704 -0.40575 -0.40442 -0.39110 -0.37906 -0.37126 -0.36701 -0.35973 -0.35067 -0.34787 -0.31958 -0.30450 -0.29684 -0.26954 -0.25540 -0.22503 -0.21286 -0.20172 -0.18232 -0.16345 -0.06349 -0.02606 0.00549 0.02958 0.04151 0.07191 0.07598 0.08111 0.09500 0.10258 0.11928 0.12494 0.13122 0.15228 0.15258 0.16213 0.16989 0.17088 0.18042 0.18456 0.19325 0.19592 0.20196 0.20950 0.22081 0.22869 0.23281 0.23951 0.25260 0.25724 0.26204 0.27386 0.28677 0.28873 0.30584 0.31019 0.31035 0.32171 0.32349 0.33715 0.34643 0.34726 0.36028 0.37071 0.38007 0.38091 0.39254 0.39384 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.15903 0.83107 0.82342 0.66609 0.98899 0.97650 1.18385 0.07972 0.07151 0.42634 1.15957 0.83047 0.86999 0.72448 0.89764 1.13949 0.94818 -0.13067 0.28924 0.30948 1.15897 0.83137 0.80993 0.69494 0.95839 0.96422 1.23548 0.12250 0.10300 0.49860 1.15971 0.83033 0.88601 0.73720 1.02318 1.08859 0.83026 0.03295 0.13262 0.28272 1.17419 0.81385 0.76058 0.26618 0.82150 0.97773 0.85970 -0.09626 -0.10787 0.20836 1.17420 0.81376 0.75686 0.39458 0.92818 0.88110 0.84129 -0.06795 0.21088 0.22906 1.17424 0.81375 0.75649 0.40075 0.92887 0.93786 0.79345 -0.19556 -0.16561 0.21278 1.17422 0.81422 0.77754 0.16827 0.90099 0.84378 0.86597 -0.02599 0.16757 0.17784 1.17425 0.81378 0.76715 0.32332 0.88887 0.95104 0.80471 0.08104 0.04938 0.21284 1.17430 0.81409 0.74616 0.52766 0.92583 0.93010 0.79244 0.09936 0.12466 0.26275 1.17433 0.81401 0.75092 0.53645 0.92300 0.93911 0.77470 0.03274 0.14705 0.23805 1.17417 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200.15519999999992 AuxInfo=1/0/N:16,12,14,13,11,10,15,7,9,5,6,8,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s1s2s3;s4s7;s5;s9s10;s1;s7;s13;s4s14;s3;s10;s11;s12;s12;s12;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304146 0.000000 2.438094 2.418291 0.000000 5.591711 5.033484 7.280042 0.000000 1.415018 2.336327 3.578116 4.201807 0.000000 2.256140 1.409101 3.523822 3.756673 1.424028 0.000000 3.616107 2.561172 4.887908 2.487186 2.470201 1.429079 0.000000 1.409259 1.351868 1.376997 5.926066 2.257792 2.181666 3.584394 0.000000 4.201559 3.823638 5.963157 1.390452 2.812759 2.466235 1.455576 4.594614 0.000000 2.587421 3.684853 4.940078 3.717308 1.418651 2.496720 2.907858 3.659550 2.476996 0.000000 3.787564 4.235515 5.960672 2.422011 2.412731 2.843442 2.511112 4.602316 1.438198 1.400093 0.000000 1.461142 3.705625 3.007523 6.731953 2.579332 3.686889 4.987753 2.561927 5.356508 3.252551 4.630033 0.000000 4.776857 3.119293 5.532655 2.865946 3.806954 2.525359 1.428055 4.395519 2.475249 4.334268 3.797190 6.212088 0.000000 6.022488 4.511011 6.927414 2.455225 4.903344 3.775654 2.436581 5.764038 2.798116 5.120116 4.236197 7.418399 1.398287 0.000000 6.315583 5.266758 7.651567 1.349171 5.013068 4.212900 2.787722 6.369422 2.346127 4.821638 3.649362 7.592260 2.438884 1.431669 0.000000 3.777310 2.893135 1.466921 7.921988 4.707140 4.259079 5.439702 2.467253 6.710772 6.119672 6.970796 4.474065 5.729889 7.110120 8.058620 0.000000 2.946173 4.540278 5.384226 4.591473 2.204684 3.493262 4.003902 4.241303 3.469438 1.096044 2.170216 3.095247 5.430143 6.184375 5.785171 6.693720 0.000000 4.737452 5.329127 6.997140 2.596533 3.421960 3.936201 3.480145 5.653754 2.166939 2.179908 1.093699 5.398739 4.641215 4.824003 3.941417 8.047848 2.522845 0.000000 2.131897 4.131345 3.053476 7.405228 3.298001 4.283842 5.605536 2.919655 6.037165 3.996877 5.346676 1.107219 6.767528 8.001166 8.229789 4.459361 3.813659 6.104632 0.000000 2.098412 4.389786 4.071384 6.525307 2.684832 4.027621 5.147775 3.434510 5.210314 2.836440 4.229555 1.100880 6.489156 7.570344 7.535311 5.531941 2.340904 4.821258 1.783523 0.000000 2.131788 4.130261 3.051093 7.406184 3.298675 4.283724 5.605715 2.918216 6.038050 3.998519 5.348178 1.107219 6.767309 8.001203 8.230345 4.456614 3.815962 6.106489 1.804115 1.783451 0.000000 4.875277 2.830331 5.121576 3.960555 4.183009 2.770337 2.179407 4.181303 3.467558 4.989638 4.684020 6.336351 1.094700 2.185122 3.449359 5.059122 6.072842 5.608119 6.816185 6.786319 6.815488 0.000000 2.649463 3.318374 1.016658 7.962376 3.992382 4.248345 5.661309 2.078761 6.603948 5.236496 6.403817 2.679648 6.432264 7.816062 8.447597 2.161339 5.483482 7.381688 2.549077 3.779992 2.546345 6.090926 0.000000 6.948449 5.228239 7.606735 3.424609 5.908402 4.692879 3.442225 6.541928 3.891687 6.202107 5.329340 8.373886 2.177640 1.094934 2.191590 7.604581 7.272283 5.886867 8.925601 8.589608 8.925429 2.545850 8.543817 0.000000 7.393040 6.353711 8.745176 2.078495 6.068783 5.309238 3.884936 7.466627 3.324776 5.765044 4.499716 8.644037 3.434467 2.197464 1.097327 9.121465 6.667825 4.584664 9.284604 8.534822 9.285255 4.365184 9.544881 2.524643 0.000000 4.541295 3.970844 2.103275 9.004323 5.623423 5.308658 6.527315 3.367140 7.771300 7.013383 7.953111 4.962557 6.830418 8.207671 9.160688 1.102748 7.487463 9.015628 4.805148 6.058708 4.802340 6.137954 2.338829 8.680292 10.224197 0.000000 4.126830 2.887126 2.129219 7.752637 4.875395 4.247223 5.290937 2.789394 6.614286 6.275017 7.004498 4.969166 5.428371 6.769795 7.787075 1.105261 6.932422 8.086380 4.847092 5.977611 5.165558 4.688337 2.893556 7.192637 8.823229 1.799479 0.000000 4.126884 2.887934 2.129302 7.753335 4.875682 4.247849 5.291703 2.789704 6.614909 6.275265 7.004909 4.968687 5.429362 6.770777 7.787923 1.105275 6.932529 8.086760 5.167811 5.976623 4.843916 4.689476 2.893181 7.193700 8.824090 1.799500 1.782438 0.000000 1.0918557 0.3574101 0.2702008 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6631 LenP2D= 22448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.23D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -682.345945205532 -682.389380404724 -0.043435199192 -682.524452086406 -0.135071681682 -682.538962222398 -0.014510135992 -682.570759471232 -0.031797248834 -682.572223903663 -0.001464432431 -682.572298283916 -0.000074380253 -682.572315325757 -0.000017041841 -682.572264317408 0.000051008349 -682.572263490077 0.000000827331 -682.572264777612 -0.000001287535 -682.572264795804 -0.000000018192 -682.572264837376 -0.000000041571 -682.572264838233 -0.000000000857 -682.572264838326 -0.000000000093 -682.572264838360 -0.000000000034 -682.572264838354 0.000000000006 -682.572264838 17 6.805480138546e+02 -3.666090566975e+03 1.264250339901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.92701458e+00 3.00494550e-01 -7.99286725e-04 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015374533 0.037140277 -0.000056428 0.014224646 -0.044638561 -0.000023771 -0.031992110 -0.008730141 -0.000017178 0.038713166 -0.003112293 -0.000019789 0.005264987 0.008698143 -0.000018967 0.021905312 -0.003731913 0.000011363 -0.022735706 -0.029017406 0.000000775 -0.018193991 0.000441750 0.000070533 -0.009004587 -0.006048061 0.000000827 0.018176919 0.006042583 0.000010119 -0.014705323 0.044270637 0.000005742 -0.002098875 -0.007660534 0.000053999 0.001174005 -0.016878536 -0.000010441 -0.012172059 -0.021405049 -0.000011896 0.021085951 0.033300143 0.000027941 0.007497074 0.001523082 0.000035777 -0.001957599 0.007592991 -0.000000286 0.005184349 0.000239668 0.000002229 -0.008643482 0.005338484 0.005553647 0.002168903 0.004161732 -0.000008106 -0.008637899 0.005300948 -0.005565360 -0.007342557 -0.001137503 0.000002256 0.004495256 0.005049865 0.000002792 0.003867290 -0.005993726 -0.000002677 0.008296841 -0.000529744 0.000003933 -0.005535324 0.001424575 0.000003138 0.003170458 -0.005807937 0.004103608 0.003168887 -0.005833474 -0.004153779 0.044638561 0.013223483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -682.592207459997 -682.592264171774 -0.000056711777 -682.592247573994 0.000016597780 -682.592269963271 -0.000022389276 -682.592302753424 -0.000032790154 -682.592302714353 0.000000039071 -682.592303025988 -0.000000311635 -682.592303079709 -0.000000053721 -682.592303116437 -0.000000036728 -682.592303116766 -0.000000000329 -682.592303116876 -0.000000000110 -682.592303116878 -0.000000000002 -682.592303117 12 6.792912451503e+02 -3.629683184141e+03 1.246868479481e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.058535 -14.034791 -13.981302 -13.977573 -9.998237 -9.959161 -9.938621 -9.933635 -9.926687 -9.922594 -9.920041 -9.910844 -9.909575 -9.904606 -9.900047 -9.893786 -0.946976 -0.859264 -0.846771 -0.819648 -0.753394 -0.718346 -0.684978 -0.667542 -0.661103 -0.629568 -0.576143 -0.567033 -0.550238 -0.516281 -0.501923 -0.488562 -0.455399 -0.439271 -0.438882 -0.426779 -0.414809 -0.397802 -0.396492 -0.385383 -0.373643 -0.368935 -0.367383 -0.358057 -0.348494 -0.341207 -0.323122 -0.306010 -0.291372 -0.267984 -0.250098 -0.225061 -0.217738 -0.200153 -0.187198 -0.164936 -0.065638 -0.033411 -0.005525 0.028650 0.028712 0.059732 0.066903 0.080704 0.094401 0.098994 0.115501 0.119197 0.127562 0.145314 0.148110 0.150869 0.157084 0.166388 0.177257 0.179098 0.182109 0.192747 0.197258 0.198240 0.210391 0.227079 0.229040 0.237472 0.239086 0.251872 0.261230 0.274260 0.276083 0.279068 0.290431 0.301808 0.311640 0.317193 0.322285 0.324169 0.334975 0.346380 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1.659362 1.669610 1.638348 1.699746 1.644405 1.558011 1.626903 1.524545 1.630131 1.453325 1.594300 1.356734 1.321800 1.052278 1.459318 1.432817 1.051521 1.643074 1.208708 1.513431 1.034112 1.378253 1.204841 1.353883 1.118670 1.476120 1.544255 1.173293 1.282006 1.355085 1.451287 1.907534 1.442494 1.879873 1.558896 1.569646 1.560007 1.686779 1.258178 1.862187 1.797092 1.560322 1.331119 1.080751 1.363133 1.453564 1.177474 1.255415 1.331897 1.615335 1.338905 1.480443 1.409148 0.972528 1.508085 1.512552 1.582845 1.519770 1.332255 1.423937 1.116059 1.459947 1.314266 1.702461 1.894211 1.323967 1.842528 1.272410 1.166420 2.052146 1.793633 1.299973 1.546650 1.349822 2.360971 1.863106 1.359779 1.977573 1.936231 1.763485 2.121538 1.403753 1.957968 1.472797 2.210964 2.038296 1.502863 2.294836 2.129159 2.310461 2.300604 1.551081 2.689487 2.155018 1.554208 2.435842 2.833653 1.789391 2.119790 2.347960 2.367653 2.454334 1.942420 2.276827 3.060992 2.053232 2.458939 3.039683 2.024879 2.143781 2.622603 2.242622 2.384422 2.335413 2.578460 2.437748 2.581109 2.864837 2.954186 2.934898 2.714146 2.760535 2.858242 2.531685 2.805676 2.820258 2.620715 2.518885 2.671340 2.508350 2.762921 2.766673 2.825226 2.762259 2.801721 2.845657 2.826748 2.668932 2.867962 2.818927 2.794671 3.328717 3.590128 2.921990 3.789691 4.178743 4.192089 57.410759 57.406440 57.402706 57.392436 57.391902 57.402525 57.402362 57.412237 57.399947 57.396168 57.394617 57.384308 80.071660 80.071940 80.068283 80.068565 6.792912451503D+02 PT810.600S 2017-06-30T07:09:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.206523 -0.037876 -0.377426 -0.003566 0.322034 -0.161963 0.342965 0.135593 -0.066372 -0.397354 -0.330350 -0.674562 -0.340691 -0.193227 -0.397893 -0.610958 0.229544 0.252971 0.240244 0.254560 0.240177 0.278299 0.319788 0.232750 0.241343 0.206939 0.250807 0.250747 0.00000 -9.95916 -9.93862 -9.93363 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.05854 -14.03479 -13.98130 -13.97757 -9.99824 -9.95916 -9.93862 -9.93363 -9.92669 -9.92259 -9.92004 -9.91084 -9.90958 -9.90461 -9.90005 -9.89379 -0.94698 -0.85926 -0.84677 -0.81965 -0.75339 -0.71835 -0.68498 -0.66754 -0.66110 -0.62957 -0.57614 -0.56703 -0.55024 -0.51628 -0.50192 -0.48856 -0.45540 -0.43927 -0.43888 -0.42678 -0.41481 -0.39780 -0.39649 -0.38538 -0.37364 -0.36893 -0.36738 -0.35806 -0.34849 -0.34121 -0.32312 -0.30601 -0.29137 -0.26798 -0.25010 -0.22506 -0.21774 -0.20015 -0.18720 -0.16494 -0.06564 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.15912 0.83109 0.81843 0.71157 0.96612 0.95530 1.17987 0.09440 0.08758 0.43332 1.15973 0.83033 0.87791 0.76823 0.87984 1.11012 0.94024 -0.08920 0.28890 0.32479 1.15901 0.83135 0.81042 0.70653 0.95194 0.95769 1.23051 0.13808 0.09655 0.49940 1.15979 0.83027 0.88957 0.75785 0.99955 1.08887 0.82391 0.04692 0.13875 0.28849 1.17429 0.81394 0.75738 0.31894 0.79649 0.95615 0.85220 -0.09717 -0.11068 0.21745 1.17428 0.81381 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0.51716 0.24943 0.51240 0.28404 0.50923 0.24028 0.50924 0.24035 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.236788 -0.090907 -0.381490 -0.023959 0.320991 -0.148514 0.378872 0.176914 -0.086925 -0.361975 -0.334474 -0.666803 -0.336167 -0.188880 -0.379892 -0.603726 0.224104 0.254979 0.240000 0.252511 0.239887 0.273107 0.317952 0.223310 0.233404 0.203563 0.250488 0.250418 0.00000 -2.81379566e+00 3.35904303e-01 -4.77409626e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.1520 0.8538 -0.0012 7.2027 -72.2255 -82.4435 -98.2379 -11.0748 0.0041 -0.0007 12.0768 1.8588 -13.9356 -11.0748 0.0041 -0.0007 -105.0893 12.7978 0.0027 -6.0149 -29.5349 -0.0110 3.8678 0.3771 -0.0032 0.0022 -3275.6852 -1241.2820 -116.8498 -96.0056 0.0404 -12.8106 -0.0057 0.0158 0.0306 -757.7046 -694.7478 -265.6093 0.0126 0.0086 6.6270 0 -682.5923031 9.43E-9 2.772E-4 8.9788273,1.3819529,-10.3607802,-8.2338573,0.0030331,-0.0005034 C01 [X(C12H12N4)] -2.8137957 0.3359043 -0.0004774 @ 0.000059100 -0.000563615 -0.000013725 -0.000362473 -0.000251921 -0.000000694 0.000345995 0.000233603 -0.000007347 0.000568731 -0.000302050 -0.000000941 0.000165460 -0.000693862 0.000003945 -0.000446113 0.000592363 0.000002855 0.000665912 0.000756196 0.000000260 0.000527472 0.000685021 0.000005755 -0.001181045 -0.000264812 0.000000502 -0.000071669 0.000409220 -0.000002361 0.000070507 -0.000270827 0.000000484 0.000222803 -0.000022154 0.000006653 0.000109924 -0.000160583 -0.000000999 -0.000367085 -0.000278047 -0.000001160 -0.000140889 0.000512845 0.000001664 -0.000151092 -0.000243347 0.000001800 -0.000008358 -0.000147938 -0.000000066 0.000063875 -0.000028472 -0.000000075 0.000061215 -0.000016905 -0.000032107 -0.000146140 -0.000050149 0.000000162 0.000062261 -0.000015746 0.000032303 0.000002593 0.000023682 0.000000378 -0.000044926 -0.000132130 0.000001815 0.000054706 0.000150985 0.000000529 -0.000053638 -0.000044821 -0.000000337 0.000129834 0.000011749 -0.000000147 -0.000067826 0.000055618 -0.000028224 -0.000069135 0.000056098 0.000029076 200.15519999999992 AuxInfo=1/0/N:16,12,14,13,11,10,15,7,9,5,6,8,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s1s2s3;s4s7;s5;s9s10;s1;s7;s13;s4s14;s3;s10;s11;s12;s12;s12;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000093534 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.15519999999992 0 1 AuxInfo=1/0/N:16,12,14,13,11,10,15,7,9,5,6,8,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s1s2s3;s4s7;s5;s9s10;s1;s7;s13;s4s14;s3;s10;s11;s12;s12;s12;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20218.inp" -scrdir="/scratch/" chk=000093534-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 000093534 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.001181 0.000276 0.004936 0.001599 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.279810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1020.9311797882 184 432 184 56 56 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 28 28 28 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 0 200.15519999999992 AuxInfo=1/0/N:16,12,14,13,11,10,15,7,9,5,6,8,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s1s2s3;s4s7;s5;s9s10;s1;s7;s13;s4s14;s3;s10;s11;s12;s12;s12;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304146 0.000000 2.438094 2.418291 0.000000 5.591711 5.033484 7.280042 0.000000 1.415018 2.336328 3.578116 4.201807 0.000000 2.256141 1.409101 3.523823 3.756672 1.424029 0.000000 3.616107 2.561172 4.887908 2.487186 2.470201 1.429078 0.000000 1.409259 1.351868 1.376997 5.926065 2.257792 2.181666 3.584394 0.000000 4.201559 3.823638 5.963157 1.390452 2.812759 2.466234 1.455576 4.594613 0.000000 2.587421 3.684853 4.940078 3.717309 1.418650 2.496720 2.907857 3.659549 2.476997 0.000000 3.787564 4.235514 5.960671 2.422011 2.412730 2.843441 2.511111 4.602315 1.438198 1.400093 0.000000 1.461142 3.705625 3.007524 6.731953 2.579331 3.686889 4.987753 2.561927 5.356507 3.252550 4.630032 0.000000 4.776857 3.119293 5.532655 2.865946 3.806954 2.525358 1.428055 4.395519 2.475248 4.334267 3.797189 6.212088 0.000000 6.022489 4.511012 6.927414 2.455225 4.903344 3.775654 2.436581 5.764038 2.798115 5.120116 4.236196 7.418399 1.398287 0.000000 6.315583 5.266758 7.651567 1.349171 5.013069 4.212900 2.787722 6.369421 2.346127 4.821638 3.649362 7.592259 2.438884 1.431669 0.000000 3.777310 2.893135 1.466920 7.921988 4.707140 4.259079 5.439702 2.467253 6.710772 6.119672 6.970795 4.474065 5.729889 7.110120 8.058620 0.000000 2.946174 4.540279 5.384227 4.591473 2.204684 3.493263 4.003902 4.241303 3.469438 1.096045 2.170216 3.095246 5.430143 6.184375 5.785171 6.693720 0.000000 4.737453 5.329128 6.997141 2.596533 3.421960 3.936201 3.480146 5.653754 2.166940 2.179909 1.093701 5.398739 4.641215 4.824003 3.941417 8.047849 2.522845 0.000000 2.131896 4.131346 3.053477 7.405228 3.298001 4.283842 5.605536 2.919655 6.037165 3.996877 5.346676 1.107219 6.767528 8.001166 8.229789 4.459361 3.813659 6.104632 0.000000 2.098412 4.389786 4.071384 6.525307 2.684832 4.027621 5.147775 3.434509 5.210315 2.836440 4.229555 1.100879 6.489156 7.570344 7.535311 5.531940 2.340904 4.821258 1.783522 0.000000 2.131787 4.130260 3.051093 7.406184 3.298674 4.283724 5.605714 2.918215 6.038050 3.998519 5.348178 1.107219 6.767308 8.001203 8.230345 4.456613 3.815962 6.106489 1.804115 1.783451 0.000000 4.875278 2.830331 5.121576 3.960555 4.183010 2.770338 2.179408 4.181303 3.467558 4.989638 4.684020 6.336352 1.094700 2.185122 3.449359 5.059122 6.072842 5.608120 6.816186 6.786320 6.815488 0.000000 2.649462 3.318374 1.016658 7.962376 3.992381 4.248345 5.661308 2.078761 6.603947 5.236496 6.403816 2.679648 6.432264 7.816062 8.447597 2.161339 5.483482 7.381688 2.549077 3.779991 2.546344 6.090926 0.000000 6.948450 5.228239 7.606736 3.424609 5.908403 4.692879 3.442225 6.541928 3.891687 6.202107 5.329340 8.373886 2.177641 1.094934 2.191590 7.604582 7.272284 5.886867 8.925602 8.589608 8.925429 2.545851 8.543817 0.000000 7.393040 6.353711 8.745175 2.078495 6.068783 5.309237 3.884936 7.466626 3.324776 5.765044 4.499716 8.644037 3.434467 2.197463 1.097326 9.121465 6.667825 4.584664 9.284605 8.534822 9.285255 4.365183 9.544881 2.524643 0.000000 4.541295 3.970844 2.103274 9.004323 5.623424 5.308659 6.527315 3.367141 7.771300 7.013383 7.953110 4.962558 6.830418 8.207672 9.160688 1.102748 7.487463 9.015628 4.805148 6.058707 4.802340 6.137955 2.338829 8.680293 10.224197 0.000000 4.126830 2.887125 2.129219 7.752637 4.875395 4.247223 5.290936 2.789394 6.614286 6.275016 7.004497 4.969166 5.428371 6.769795 7.787075 1.105261 6.932422 8.086380 4.847092 5.977611 5.165557 4.688337 2.893556 7.192638 8.823228 1.799479 0.000000 4.126883 2.887934 2.129301 7.753335 4.875682 4.247849 5.291703 2.789705 6.614909 6.275265 7.004908 4.968687 5.429362 6.770777 7.787923 1.105275 6.932529 8.086760 5.167811 5.976622 4.843916 4.689476 2.893181 7.193701 8.824089 1.799499 1.782437 0.000000 C12H12N4 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 0 200.15519999999992 AuxInfo=1/0/N:16,12,14,13,11,10,15,7,9,5,6,8,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2/rA:28NN2NN2C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;s1;s2s5;s6;s1s2s3;s4s7;s5;s9s10;s1;s7;s13;s4s14;s3;s10;s11;s12;s12;s12;s13;s3;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0918558 0.3574101 0.2702008 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= 7260 NPrTT= 37500 LenC2= 6631 LenP2D= 22448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.23D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -682.380047313230 -682.401271465664 -0.021224152435 -682.541011984382 -0.139740518717 -682.551270508722 -0.010258524340 -682.589632897815 -0.038362389093 -682.591944821417 -0.002311923602 -682.592214381614 -0.000269560198 -682.592257971234 -0.000043589620 -682.592265941140 -0.000007969905 -682.592305453092 -0.000039511952 -682.592305648723 -0.000000195631 -682.592305710245 -0.000000061522 -682.592305801129 -0.000000090884 -682.592305808933 -0.000000007804 -682.592305809570 -0.000000000637 -682.592305809594 -0.000000000025 -682.592305809584 0.000000000010 -682.592305809624 -0.000000000040 -682.592305810 18 6.792912459474e+02 -3.629683244352e+03 1.246868512807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022808. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 7.31D+02 1.44D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.66D+02 3.00D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 1.32D+00 9.35D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 8.89D-04 3.04D-03. 64 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 1.81D-07 5.72D-05. 15 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 9.07D-12 2.96D-07. 2 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 2.03D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 417 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.103 7.954 173.908 -0.006 -0.002 70.605 509.620 14.650 377.804 -0.021 -0.003 109.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437.600S 2017-06-30T07:15:21.000+02:00 -14.05854 -14.03479 -13.98130 -13.97757 -9.99824 -9.95916 -9.93862 -9.93363 -9.92669 -9.92259 -9.92004 -9.91084 -9.90957 -9.90461 -9.90005 -9.89379 -0.94698 -0.85926 -0.84677 -0.81965 -0.75339 -0.71835 -0.68498 -0.66754 -0.66110 -0.62957 -0.57614 -0.56703 -0.55024 -0.51628 -0.50192 -0.48856 -0.45540 -0.43927 -0.43888 -0.42678 -0.41481 -0.39780 -0.39649 -0.38538 -0.37364 -0.36893 -0.36738 -0.35806 -0.34849 -0.34121 -0.32312 -0.30601 -0.29137 -0.26798 -0.25010 -0.22506 -0.21774 -0.20015 -0.18720 -0.16494 -0.06564 -0.03341 -0.00552 0.02865 0.02871 0.05973 0.06690 0.08070 0.09440 0.09899 0.11550 0.11920 0.12756 0.14531 0.14811 0.15087 0.15708 0.16639 0.17726 0.17910 0.18211 0.19275 0.19726 0.19824 0.21039 0.22708 0.22904 0.23747 0.23909 0.25187 0.26123 0.27426 0.27610 0.27907 0.29043 0.30181 0.31165 0.31719 0.32228 0.32417 0.33498 0.34638 0.34778 0.35898 0.36644 0.37978 0.38068 0.38476 0.39590 0.39739 0.40672 0.41510 0.41684 0.42389 0.43409 0.45265 0.45764 0.46484 0.47585 0.48430 0.50355 0.51421 0.55346 0.55573 0.56463 0.57389 0.58296 0.60354 0.61540 0.63477 0.63513 0.64806 0.66255 0.67076 0.69453 0.70026 0.71464 0.74221 0.76291 0.79973 0.80695 0.84661 0.87957 0.88511 0.89237 0.92127 0.94095 0.95742 0.96095 0.98718 0.99831 1.01897 1.03277 1.05686 1.05902 1.06838 1.09052 1.10453 1.14305 1.15021 1.16542 1.18463 1.20252 1.24890 1.25297 1.27092 1.37883 1.42397 1.43820 1.46220 1.53810 1.54070 22.29514 22.46150 22.48878 22.52055 22.54400 22.56793 22.60747 22.62653 22.67204 22.72746 22.75073 22.80553 31.48041 31.52003 31.56868 31.59243 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.236772 -0.090904 -0.381482 -0.023972 0.320963 -0.148509 0.378856 0.176897 -0.086881 -0.361954 -0.334481 -0.666813 -0.336173 -0.188889 -0.379889 -0.603714 0.224100 0.254979 0.240001 0.252514 0.239888 0.273107 0.317950 0.223312 0.233404 0.203561 0.250485 0.250415 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 N N N N C C C C C C C C C C C C -0.236772 -0.090904 -0.063532 -0.023972 0.320963 -0.148509 0.378856 0.176897 -0.086881 -0.137853 -0.079502 0.065590 -0.063066 0.034423 -0.146485 0.100747 0.00000 2.81669169e+00 3.10599878e-01 4.77360929e-04 2.58102873e+02 7.95394959e+00 1.73908076e+02 -5.69220975e-03 -2.40101732e-03 7.06047739e+01 -128.7461 -0.0008 0.0006 0.0010 2.6820 4.2151 10.4279 46.5360 76.6859 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 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