Gaussian 09 GINC-KIMIK2065 CBGUSER 000225703 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.1652999999999 0 1 AuxInfo=1/0/N:15,17,16,18,8,10,9,11,13,14,6,7,12,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3;s6;s7;s6;s7;s1s2s3;s4;s5;s8s13;s9s14;s10s13;s11s14;s2;s3;s8;s9;s10;s11;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10782.inp" -scrdir="/scratch/" chk=000225703.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 18 12 6 12 19 7 12 20 13 29 30 14 31 32 8 10 9 11 15 21 16 22 17 23 18 24 15 17 16 18 25 26 27 28 1.2186 1.4362 1.4173 1.0185 1.4362 1.4173 1.0184 1.4222 1.0107 1.0111 1.4222 1.0107 1.0111 1.4093 1.4069 1.4093 1.4069 1.3923 1.0881 1.3924 1.0881 1.3906 1.097 1.3906 1.0969 1.4099 1.4112 1.4099 1.4112 1.0875 1.0875 1.0884 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 12 7 7 12 13 13 29 14 14 31 2 2 8 3 3 9 6 6 15 7 7 16 6 6 17 7 7 18 1 1 2 4 4 15 5 5 16 8 8 13 9 9 14 10 10 13 11 11 14 2 2 2 3 3 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 19 19 12 20 20 29 30 30 31 32 32 8 10 10 9 11 11 15 21 21 16 22 22 17 23 23 18 24 24 2 3 3 15 17 17 16 18 18 13 25 25 14 26 26 13 27 27 14 28 28 124.4169 115.4418 120.0168 124.3954 115.445 120.026 115.3293 115.2579 111.1037 115.327 115.2558 111.1013 117.1295 122.7368 120.1282 117.141 122.7199 120.1332 120.0076 120.7668 119.2256 120.0045 120.7685 119.2269 119.8322 120.3486 119.8185 119.8298 120.3459 119.8236 123.5437 123.535 112.9214 120.041 120.0904 119.7199 120.0409 120.0883 119.7222 120.0147 119.6807 120.3006 120.0144 119.6798 120.3018 120.2968 119.4537 120.2451 120.2952 119.4549 120.2455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 12 12 19 19 6 6 19 19 12 12 20 20 7 7 20 20 29 29 30 30 31 31 32 32 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 4 4 17 17 4 4 15 15 5 5 18 18 5 5 16 16 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 6 6 6 6 12 12 12 12 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 8 10 8 10 1 3 1 3 9 11 9 11 1 2 1 2 15 17 15 17 16 18 16 18 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 13 25 13 25 14 26 14 26 13 27 13 27 14 28 14 28 8 25 8 25 10 27 10 27 9 26 9 26 11 28 11 28 -170.2052 10.6406 5.7214 -173.4328 -1.3754 178.6009 -177.1269 2.8494 -169.765 11.1141 6.0182 -173.1027 -1.4998 178.5239 -177.1014 2.9223 27.2552 -157.1882 158.8438 -25.5996 27.2529 -157.1894 158.8333 -25.609 -179.1849 0.8035 -0.0075 179.9809 179.2371 -1.0611 0.1075 179.8093 -179.1418 0.8482 0.0031 179.993 179.1995 -1.1167 0.104 179.7878 0.0472 179.312 -179.9413 -0.6766 0.0377 179.3075 -179.9525 -0.6826 -0.2467 -179.487 -179.9501 0.8096 -0.2513 -179.4926 -179.9368 0.822 175.3881 -3.872 -0.185 -179.4451 -175.2849 3.9493 0.286 179.5202 175.3906 -3.8747 -0.1834 -179.4487 -175.2803 3.9549 0.2916 179.5268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7654 LenP2D= 24921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.10D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00448 0.00520 0.01213 0.01300 0.01344 0.01398 0.01398 0.01403 0.01411 0.01463 0.01733 0.01738 0.01798 0.01836 0.01938 0.01963 0.02026 0.02028 0.02042 0.02047 0.02076 0.02079 0.02089 0.02104 0.02112 0.02115 0.02129 0.02151 0.05424 0.15752 0.15984 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16024 0.16050 0.16284 0.21980 0.22000 0.22466 0.22883 0.22964 0.23384 0.23737 0.24037 0.24976 0.25000 0.25000 0.25681 0.27367 0.33468 0.34046 0.34997 0.35005 0.35032 0.35077 0.35107 0.35254 0.35687 0.40119 0.40383 0.40731 0.41272 0.41397 0.42125 0.42208 0.42839 0.43655 0.43968 0.44058 0.44304 0.44471 0.44586 0.44765 0.45279 0.45580 0.45791 0.45820 0.45850 0.46723 0.47076 0.51082 0.56565 0.87355 RFO step: Lambda=-1.97919691D-07. 1 2 0.00122869 0.00000073 0.00000107 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.39753 2.69841 2.65452 1.93114 2.69848 2.65458 1.93113 2.64632 1.91820 1.91830 2.64632 1.91820 1.91830 2.68339 2.68391 2.68339 2.68395 2.65934 2.07661 2.65935 2.07661 2.66034 2.06221 2.66035 2.06218 2.69011 2.69016 2.69010 2.69015 2.07274 2.07274 2.07352 2.07352 2.23055 1.99582 2.05681 2.23081 1.99568 2.05669 2.11085 2.10694 2.06539 2.11085 2.10694 2.06539 2.05176 2.16134 2.07008 2.05162 2.16153 2.07004 2.11587 2.09175 2.07556 2.11591 2.09174 2.07554 2.09541 2.07934 2.10843 2.09542 2.07935 2.10841 2.16247 2.16270 1.95802 2.11208 2.11261 2.05850 2.11209 2.11261 2.05849 2.10329 2.08693 2.09296 2.10329 2.08693 2.09296 2.12321 2.07510 2.08488 2.12323 2.07510 2.08486 -3.13879 0.00288 0.00585 -3.13566 -0.00587 3.13579 3.13257 -0.00895 -3.13895 0.00272 0.00573 -3.13579 -0.00576 3.13576 3.13266 -0.00901 0.00108 -3.14067 3.13996 -0.00179 0.00107 -3.14066 3.13987 -0.00186 -3.14155 0.00024 -0.00003 -3.14143 -3.14142 0.00041 0.00025 -3.14110 -3.14156 0.00021 -0.00004 -3.14146 -3.14140 0.00045 0.00027 -3.14106 -0.00019 3.14157 3.14121 -0.00022 -0.00019 3.14157 3.14123 -0.00020 -0.00027 -3.14153 3.14108 -0.00018 -0.00027 -3.14154 3.14106 -0.00022 -3.14157 -0.00015 0.00017 -3.14159 -3.14139 -0.00013 0.00005 3.14131 -3.14154 -0.00011 0.00019 -3.14157 -3.14142 -0.00015 0.00003 3.14131 0.00021 0.00004 -0.00006 0.00001 -0.00002 -0.00012 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00003 -0.00003 -0.00005 -0.00001 -0.00005 -0.00001 -0.00007 0.00000 -0.00008 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00009 0.00004 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00009 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00007 -0.00008 0.00002 -0.00008 -0.00009 0.00002 -0.00013 -0.00006 -0.00006 -0.00013 -0.00006 -0.00006 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 0.00002 -0.00005 0.00000 0.00004 -0.00003 -0.00003 -0.00003 0.00004 -0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00005 0.00001 -0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00045 0.00056 0.00009 0.00019 0.00017 -0.00015 0.00054 0.00022 0.00042 0.00053 0.00013 0.00024 -0.00010 0.00022 0.00020 0.00052 0.00033 0.00016 -0.00014 -0.00031 0.00033 0.00015 -0.00013 -0.00031 0.00004 0.00015 -0.00006 0.00006 -0.00010 -0.00015 0.00000 -0.00004 0.00004 0.00016 -0.00006 0.00005 -0.00011 -0.00015 0.00001 -0.00004 0.00008 0.00001 -0.00003 -0.00011 0.00008 0.00000 -0.00003 -0.00011 0.00003 0.00009 0.00008 0.00013 0.00003 0.00009 0.00008 0.00014 -0.00021 -0.00013 -0.00004 0.00003 0.00015 0.00010 -0.00001 -0.00007 -0.00022 -0.00014 -0.00004 0.00004 0.00016 0.00010 -0.00001 -0.00007 0.00015 0.00014 -0.00005 0.00000 0.00001 -0.00015 0.00001 0.00005 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00004 0.00001 -0.00004 -0.00006 -0.00007 -0.00004 -0.00007 -0.00003 -0.00010 -0.00001 -0.00012 0.00004 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00018 -0.00016 -0.00002 -0.00026 0.00008 0.00018 0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00004 -0.00011 0.00016 -0.00005 0.00012 -0.00015 0.00003 0.00002 0.00000 -0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00008 0.00006 0.00000 -0.00010 0.00010 0.00008 -0.00031 0.00023 0.00004 0.00004 -0.00008 0.00004 0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00002 0.00012 0.00017 -0.00083 -0.00078 0.00027 0.00039 0.00125 0.00137 0.00016 0.00022 -0.00081 -0.00075 0.00038 0.00026 0.00137 0.00126 -0.00105 -0.00085 0.00085 0.00105 -0.00105 -0.00085 0.00085 0.00105 0.00016 0.00005 0.00011 0.00001 -0.00010 -0.00025 -0.00005 -0.00020 0.00017 0.00007 0.00011 0.00001 -0.00011 -0.00027 -0.00005 -0.00021 -0.00010 -0.00001 0.00001 0.00010 -0.00010 -0.00001 0.00000 0.00009 -0.00004 -0.00013 0.00012 0.00003 -0.00004 -0.00013 0.00013 0.00003 0.00020 0.00012 0.00001 -0.00008 -0.00014 -0.00005 0.00005 0.00015 0.00021 0.00011 0.00001 -0.00008 -0.00014 -0.00004 0.00005 0.00015 0.00024 0.00007 -0.00012 0.00002 -0.00007 -0.00024 0.00003 -0.00008 -0.00006 -0.00005 -0.00009 -0.00006 -0.00005 -0.00004 0.00003 -0.00004 -0.00005 -0.00008 -0.00002 -0.00009 -0.00002 -0.00010 0.00000 -0.00011 0.00005 0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00022 -0.00014 -0.00008 -0.00026 0.00011 0.00015 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00012 0.00019 -0.00007 0.00013 -0.00016 0.00002 0.00004 -0.00001 -0.00003 -0.00003 0.00002 0.00000 0.00002 -0.00008 0.00006 0.00000 -0.00011 0.00011 0.00013 -0.00029 0.00016 0.00004 0.00005 -0.00009 0.00004 0.00003 -0.00007 0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00057 0.00073 -0.00074 -0.00059 0.00044 0.00024 0.00179 0.00159 0.00058 0.00075 -0.00068 -0.00051 0.00028 0.00048 0.00158 0.00178 -0.00072 -0.00069 0.00071 0.00074 -0.00072 -0.00070 0.00072 0.00074 0.00020 0.00021 0.00005 0.00006 -0.00020 -0.00040 -0.00004 -0.00024 0.00021 0.00023 0.00005 0.00006 -0.00021 -0.00042 -0.00004 -0.00025 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00020 0.00016 -0.00001 -0.00004 0.00021 0.00017 0.00000 -0.00002 -0.00003 -0.00004 0.00001 0.00005 0.00004 0.00008 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00006 0.00004 0.00008 2.39777 2.69848 2.65440 1.93116 2.69841 2.65434 1.93116 2.64623 1.91814 1.91825 2.64623 1.91814 1.91825 2.68335 2.68394 2.68335 2.68390 2.65926 2.07659 2.65926 2.07659 2.66024 2.06220 2.66023 2.06223 2.69012 2.69016 2.69013 2.69017 2.07272 2.07272 2.07351 2.07351 2.23078 1.99567 2.05673 2.23055 1.99580 2.05684 2.11086 2.10693 2.06540 2.11086 2.10693 2.06540 2.05164 2.16153 2.07002 2.05176 2.16137 2.07006 2.11591 2.09174 2.07553 2.11588 2.09176 2.07554 2.09543 2.07925 2.10850 2.09543 2.07924 2.10852 2.16260 2.16240 1.95818 2.11212 2.11265 2.05841 2.11212 2.11264 2.05842 2.10333 2.08692 2.09294 2.10333 2.08692 2.09294 2.12327 2.07506 2.08486 2.12325 2.07506 2.08487 -3.13822 0.00361 0.00511 -3.13624 -0.00543 3.13603 3.13437 -0.00736 -3.13837 0.00347 0.00505 -3.13630 -0.00548 3.13624 3.13423 -0.00723 0.00036 -3.14136 3.14067 -0.00105 0.00035 -3.14136 3.14060 -0.00112 -3.14135 0.00045 0.00002 -3.14136 3.14157 0.00001 0.00021 -3.14134 -3.14135 0.00043 0.00001 -3.14140 3.14157 0.00003 0.00023 -3.14131 -0.00020 3.14157 3.14119 -0.00023 -0.00021 3.14156 3.14120 -0.00021 -0.00027 -3.14157 3.14128 -0.00002 -0.00027 -3.14158 3.14127 -0.00005 -3.14158 -0.00016 0.00014 3.14155 -3.14137 -0.00008 0.00010 3.14139 -3.14155 -0.00014 0.00016 3.14158 -3.14140 -0.00009 0.00007 3.14139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000029 0.004665 0.001229 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.178205e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 17 18 12 6 12 19 7 12 20 13 29 30 14 31 32 8 10 9 11 15 21 16 22 17 23 18 24 15 17 16 18 25 26 27 28 1.2687 1.4279 1.4047 1.0219 1.428 1.4047 1.0219 1.4004 1.0151 1.0151 1.4004 1.0151 1.0151 1.42 1.4203 1.42 1.4203 1.4073 1.0989 1.4073 1.0989 1.4078 1.0913 1.4078 1.0913 1.4235 1.4236 1.4235 1.4236 1.0968 1.0968 1.0973 1.0973 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 12 7 7 12 13 13 29 14 14 31 2 2 8 3 3 9 6 6 15 7 7 16 6 6 17 7 7 18 1 1 2 4 4 15 5 5 16 8 8 13 9 9 14 10 10 13 11 11 14 2 2 2 3 3 3 4 4 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 19 19 12 20 20 29 30 30 31 32 32 8 10 10 9 11 11 15 21 21 16 22 22 17 23 23 18 24 24 2 3 3 15 17 17 16 18 18 13 25 25 14 26 26 13 27 27 14 28 28 127.8013 114.3519 117.8466 127.8161 114.3441 117.8395 120.9428 120.7188 118.3382 120.943 120.7186 118.3383 117.5572 123.8358 118.607 117.5494 123.8463 118.6043 121.2307 119.8487 118.9206 121.2327 119.8477 118.9196 120.0583 119.1372 120.8044 120.059 119.1378 120.8032 123.9005 123.9134 112.1861 121.0132 121.0434 117.9434 121.0136 121.0438 117.9426 120.5095 119.5725 119.9181 120.5096 119.5725 119.9179 121.6511 118.8943 119.4546 121.6518 118.8942 119.454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 12 12 19 19 6 6 19 19 12 12 20 20 7 7 20 20 29 29 30 30 31 31 32 32 2 2 10 10 2 2 8 8 3 3 11 11 3 3 9 9 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 4 4 17 17 4 4 15 15 5 5 18 18 5 5 16 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 6 6 6 6 12 12 12 12 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 8 10 8 10 1 3 1 3 9 11 9 11 1 2 1 2 15 17 15 17 16 18 16 18 15 21 15 21 17 23 17 23 16 22 16 22 18 24 18 24 13 25 13 25 14 26 14 26 13 27 13 27 14 28 14 28 8 25 8 25 10 27 10 27 9 26 9 26 11 28 11 -179.8395 0.1652 0.3354 -179.6599 -0.3365 179.6675 179.4833 -0.5127 -179.8487 0.1557 0.3281 -179.6675 -0.3299 179.6661 179.4879 -0.5161 0.0617 -179.9473 179.9065 -0.1025 0.0615 -179.9466 179.9015 -0.1065 -179.9973 0.014 -0.0017 -179.9904 180.0099 0.0233 0.0145 -179.972 -179.9983 0.0118 -0.0025 -179.9924 180.0109 0.026 0.0153 -179.9696 -0.0106 179.9989 179.9781 -0.0123 -0.0109 179.9986 179.9791 -0.0114 -0.0154 -179.9965 179.9709 -0.0102 -0.0152 -179.9972 179.9694 -0.0125 -179.9988 -0.0084 0.0099 180.0003 -179.9882 -0.0072 0.0031 179.984 -179.9968 -0.0063 0.011 180.0016 -179.9902 -0.0084 0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:15,17,16,18,8,10,9,11,13,14,6,7,12,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3;s6;s7;s6;s7;s1s2s3;s4;s5;s8s13;s9s14;s10s13;s11s14;s2;s3;s8;s9;s10;s11;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324315 0.000000 2.324229 2.362627 0.000000 6.507712 5.656533 7.921064 0.000000 6.506843 7.920824 5.656478 13.013182 0.000000 2.907423 1.436154 3.732792 4.222398 9.121961 0.000000 2.906893 3.732687 1.436194 9.122098 4.222315 5.024736 0.000000 4.291822 2.427880 4.770637 3.724475 10.332364 1.409314 6.154546 0.000000 4.290599 4.770409 2.428028 10.331684 3.724479 6.154138 1.409274 7.153967 0.000000 2.789930 2.495428 4.402372 3.726433 9.291276 1.406884 5.470937 2.440473 6.747534 0.000000 2.789961 4.402210 2.495274 9.292013 3.726400 5.471143 1.406898 6.748315 2.440512 5.576614 0.000000 1.218623 1.417277 1.417285 6.603169 6.602808 2.524302 2.524096 3.758181 3.757627 3.005989 3.005978 0.000000 5.189827 4.237310 6.506828 1.422240 11.675646 2.802425 7.727593 2.427008 8.922790 2.430104 7.957249 5.204408 0.000000 5.188810 6.506534 4.237272 11.675438 1.422240 7.727338 2.802344 8.923227 2.427007 7.956473 2.430086 5.203961 10.321046 0.000000 5.253739 3.713463 6.072162 2.453218 11.538859 2.426415 7.416400 1.392344 8.480470 2.811835 7.882018 4.941142 1.409898 10.143084 0.000000 5.252416 6.071899 3.713561 11.538137 2.453205 7.415972 2.426357 8.480594 1.392360 7.881074 2.811851 4.940574 10.142648 1.409884 9.783014 0.000000 4.115829 3.754515 5.784448 2.454971 10.614592 2.420671 6.857085 2.806079 8.138072 1.390618 6.902897 4.393047 1.411220 9.301690 2.439705 9.265800 0.000000 4.115412 5.784218 3.754405 10.615082 2.454953 6.857127 2.420645 8.138825 2.806123 6.902551 1.390609 4.392855 9.302267 1.411229 9.266691 2.439729 8.199888 0.000000 3.218563 1.018458 2.515237 6.129137 8.166993 2.087222 3.950992 2.540737 4.741321 3.368879 4.876681 2.118985 4.736478 6.749203 3.928878 6.111947 4.505745 6.214725 0.000000 3.218548 2.515416 1.018439 8.167150 6.129133 3.951127 2.087278 4.741218 2.541274 4.877112 3.368579 2.119072 6.749380 4.736558 6.111880 3.929291 6.215091 4.505573 2.240637 0.000000 4.825703 2.643240 4.787005 4.595152 10.433168 2.176934 6.217703 1.088109 7.048625 3.430784 7.003862 4.050714 3.409064 9.017488 2.145231 8.418800 3.894171 8.378897 2.314527 4.529916 0.000000 4.824304 4.786787 2.643493 10.432009 4.595168 6.217106 2.176913 7.048279 1.088105 7.002918 3.430818 4.050066 9.016632 3.409067 8.418233 2.145257 8.377847 3.894210 4.530263 2.315500 6.786719 0.000000 2.082620 2.750309 4.104083 4.609219 8.505556 2.177669 4.943176 3.436680 6.286542 1.096979 4.824571 2.705986 3.423729 7.221396 3.908811 7.300010 2.157378 6.083887 3.747387 4.772821 4.342144 6.694361 0.000000 2.083848 4.103885 2.749963 8.506967 4.609222 4.943638 2.177628 6.287546 3.436651 4.825068 1.096949 2.706252 7.222732 3.423724 7.301335 3.908797 6.084866 2.157401 4.772076 3.746754 6.695364 4.342097 3.980941 0.000000 6.285511 4.576561 6.918332 2.687496 12.469395 3.410943 8.302322 2.149582 9.292036 3.899261 8.852545 5.881877 2.171989 11.064326 1.087470 10.626339 3.427964 10.241966 4.608860 6.842770 2.462120 9.138691 4.996240 8.317044 0.000000 6.283998 6.918063 4.576703 12.468290 2.687503 8.301760 3.410886 9.292000 2.149588 8.851400 3.899278 5.881233 11.063586 2.171990 10.626099 1.087471 10.240785 3.427991 6.842975 4.609422 9.139162 2.462143 8.315558 4.996227 11.423329 0.000000 4.538019 4.637331 6.467618 2.689261 10.916459 3.405169 7.401429 3.894462 8.733377 2.146384 7.258787 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-1940.8770 -172.3138 -0.5036 -31.1887 -0.1625 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:15,17,16,18,8,10,9,11,13,14,6,7,12,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3;s6;s7;s6;s7;s1s2s3;s4;s5;s8s13;s9s14;s10s13;s11s14;s2;s3;s8;s9;s10;s11;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360274 0.000000 2.360445 2.331690 0.000000 6.662770 5.692713 7.961762 0.000000 6.663901 7.962002 5.692788 13.288381 0.000000 2.988513 1.427935 3.714603 4.266600 9.231721 0.000000 2.989098 3.714710 1.427975 9.231508 4.266645 5.043405 0.000000 4.388501 2.435464 4.737293 3.741316 10.396707 1.419988 6.142348 0.000000 4.389010 4.737147 2.435397 10.396399 3.741319 6.142142 1.419987 7.080695 0.000000 2.911655 2.512895 4.455207 3.751192 9.550578 1.420265 5.594036 2.442287 6.860495 0.000000 2.912768 4.455691 2.513073 9.550606 3.751205 5.594416 1.420287 6.861000 2.442271 5.805246 0.000000 1.268720 1.404710 1.404744 6.687744 6.688191 2.543828 2.544055 3.780117 3.780187 3.080535 3.081112 0.000000 5.362698 4.292468 6.565337 1.400371 11.942022 2.866240 7.848296 2.457834 8.999086 2.472185 8.219363 5.307035 0.000000 5.363751 6.565557 4.292541 11.941974 1.400373 7.848470 2.866281 8.999378 2.457830 8.219261 2.472194 5.307452 10.584456 0.000000 5.388794 3.740957 6.070861 2.457997 11.675926 2.463521 7.450945 1.407264 8.449904 2.829991 8.057787 4.997098 1.423544 10.285981 0.000000 5.389560 6.070820 3.740940 11.675698 2.457998 7.450854 2.463545 8.449969 1.407265 8.057426 2.829986 4.997304 10.285778 1.423537 9.804271 0.000000 4.266553 3.783016 5.848157 2.458386 10.927387 2.449895 7.001804 2.805432 8.262725 1.407791 7.176813 4.484534 1.423570 9.608462 2.439728 9.465213 0.000000 4.267754 5.848598 3.783155 10.927462 2.458391 7.002190 2.449925 8.263210 2.805410 7.176889 1.407794 4.485097 9.608606 1.423567 9.465578 2.439710 8.531132 0.000000 3.245729 1.021913 2.444996 6.146613 8.117601 2.070434 3.867528 2.527610 4.622607 3.380148 4.869306 2.087718 4.771265 6.720047 3.932904 6.017431 4.520300 6.203606 0.000000 3.245794 2.444893 1.021911 8.117515 6.146460 3.867407 2.070382 4.622796 2.527359 4.868879 3.380214 2.087673 6.719950 4.771128 6.017574 3.932663 6.203273 4.520276 2.115888 0.000000 4.905823 2.646087 4.716590 4.619544 10.402628 2.185685 6.144116 1.098897 6.891855 3.441850 7.057036 4.049126 3.445531 9.003849 2.164180 8.293313 3.904276 8.427283 2.288314 4.366821 0.000000 4.906063 4.716182 2.645930 10.402183 4.619535 6.143670 2.185672 6.891639 1.098895 7.056336 3.441837 4.048985 9.003397 3.445517 8.293071 2.164168 8.426636 3.904252 4.366366 2.287948 6.537299 0.000000 2.191588 2.756563 4.185033 4.634625 8.831969 2.171941 5.115410 3.429869 6.471376 1.091273 5.087607 2.786020 3.461609 7.550117 3.921249 7.554925 2.178587 6.405847 3.755195 4.806115 4.342635 6.830827 0.000000 2.192938 4.185800 2.756817 8.832159 4.634609 5.116070 2.171954 6.472118 3.429850 5.087859 1.091258 2.786790 7.550410 3.461592 7.555492 3.921229 6.405967 2.178565 4.806812 3.755396 6.831747 4.342625 4.253768 0.000000 6.423263 4.604706 6.901395 2.703667 12.566272 3.450983 8.310729 2.169568 9.217016 3.926765 9.011911 5.932520 2.187942 11.168896 1.096847 10.597941 3.440045 10.417388 4.608999 6.724699 2.480021 8.957511 5.017997 8.567012 0.000000 6.423955 6.901218 4.604644 12.565966 2.703666 8.310511 3.451001 9.216946 2.169570 9.011458 3.926760 5.932640 11.168604 2.187935 10.597829 1.096847 10.416944 3.440029 6.724395 4.608689 8.957601 2.480005 8.566372 5.017976 11.333029 0.000000 4.688346 4.670734 6.555634 2.696380 11.308480 3.437284 7.588661 3.902651 8.915923 2.163019 7.574205 5.156086 2.183286 10.041657 3.437349 10.039914 1.097261 8.867712 5.491506 7.025467 5.001515 9.183919 2.496942 6.696545 4.353407 11.036820 0.000000 4.689675 6.556225 4.670905 11.308693 2.696376 7.589222 3.437311 8.916550 3.902629 7.574485 2.163021 5.156747 10.041953 2.183276 10.040416 3.437329 8.867889 1.097260 7.025928 5.491526 9.184684 5.001491 6.696665 2.496917 11.037383 4.353389 9.076629 0.000000 7.472954 6.266133 8.582296 1.015066 14.036922 4.869345 9.904544 4.076928 11.002701 4.577015 10.323655 7.375061 2.110257 12.671800 2.678652 12.320172 3.380213 11.715886 6.585183 8.635446 4.781322 10.921649 5.529251 9.660144 2.493529 13.167275 3.708292 12.150522 0.000000 6.932872 6.281414 8.468272 1.015122 13.596676 4.861748 9.664742 4.561597 10.897821 4.076847 9.845472 7.132962 2.108041 12.283096 3.378557 12.126394 2.675634 11.188564 6.846611 8.726056 5.511930 10.991649 4.790826 9.044430 3.715278 13.060885 2.481657 11.477453 1.743290 0.000000 7.474011 8.582423 6.266175 14.036851 1.015067 9.904645 4.869390 11.002901 4.076937 10.323533 4.577029 7.375435 12.671766 2.110262 12.320307 2.678660 11.715731 3.380217 8.635407 6.584978 10.921980 4.781316 9.659863 5.529237 13.167492 2.493536 12.150242 3.708287 14.750015 14.390915 0.000000 6.934106 8.468633 6.281519 13.596778 1.015122 9.665090 4.861791 10.898245 4.561595 9.845586 4.076857 7.133492 12.283255 2.108041 12.126729 3.378555 11.188615 2.675640 8.726255 6.846499 10.992199 5.511917 9.044399 4.790804 13.061286 3.715276 11.477363 2.481654 14.391081 13.834684 1.743290 0.000000 2.0321033 0.1275927 0.1200548 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 48006 LenC2= 7596 LenP2D= 24695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.47D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -796.634880889017 -796.589386793198 0.045494095819 -796.869731522698 -0.280344729501 -796.921626529189 -0.051895006491 -796.999764839563 -0.078138310374 -797.003088247269 -0.003323407705 -797.003510650800 -0.000422403531 -797.003609090203 -0.000098439403 -797.003613262785 -0.000004172581 -797.003543565295 0.000069697490 -797.003543733847 -0.000000168552 -797.003543760653 -0.000000026806 -797.003543883828 -0.000000123175 -797.003543892754 -0.000000008926 -797.003543892983 -0.000000000229 -797.003543893036 -0.000000000053 -797.003543893002 0.000000000034 -797.003543893 17 7.936796890385e+02 -4.186802302393e+03 1.431722795909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08246639e-03 -9.85054929e-01 2.91394884e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000006111 0.064771957 -0.000233824 0.001766593 0.009592022 0.000389257 -0.001731973 0.009584548 -0.000493940 0.008616893 -0.001958901 0.006975688 -0.008629991 -0.001962195 -0.006958937 0.017960180 -0.011266356 0.000395563 -0.017981536 -0.011249145 -0.000288954 0.002946738 -0.000292459 0.000385292 -0.002935898 -0.000298357 -0.000364099 0.011358808 0.011390987 -0.002532601 -0.011335521 0.011334142 0.002574439 -0.000030388 -0.073417544 0.000286553 -0.017289092 0.006740068 -0.005440872 0.017306320 0.006752268 0.005380692 -0.004259596 -0.000315222 -0.000206643 0.004256172 -0.000328369 0.000204694 -0.006251451 -0.001108795 0.000453875 0.006235222 -0.001087590 -0.000479158 0.001882168 -0.001833762 0.000207261 -0.001887591 -0.001850179 -0.000215814 0.002276936 -0.005908378 0.001062700 -0.002280120 -0.005906148 -0.001055700 -0.003262812 -0.004894083 0.001194893 0.003259796 -0.004867661 -0.001196779 -0.005146997 -0.003314872 0.000451816 0.005148635 -0.003310288 -0.000466403 -0.001714151 0.004992411 -0.000923609 0.001716994 0.004992891 0.000916726 -0.008514680 -0.009222202 0.000785800 -0.000743610 0.011730652 -0.003133903 0.008508144 -0.009213071 -0.000799020 0.000749701 0.011723630 0.003125004 0.073417544 0.011749948 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -797.017171607956 -797.017336259904 -0.000164651948 -797.017336345929 -0.000000086025 -797.017376058678 -0.000039712749 -797.017375113382 0.000000945296 -797.017376503584 -0.000001390202 -797.017376501654 0.000000001929 -797.017376533036 -0.000000031382 -797.017376533599 -0.000000000563 -797.017376533795 -0.000000000195 -797.017376533793 0.000000000002 -797.017376534 11 7.930454153906e+02 -4.162667077768e+03 1.420138518619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1.15901 0.83144 0.80849 0.75490 0.94645 0.97483 1.23596 0.19708 0.21406 0.58107 1.15901 0.83144 0.80849 0.75490 0.94645 0.97484 1.23596 0.19708 0.21406 0.58106 1.17434 0.81417 0.76021 0.29909 0.80564 0.93881 0.83839 -0.09988 -0.22021 0.20674 1.17434 0.81417 0.76022 0.29911 0.80564 0.93879 0.83838 -0.09992 -0.22024 0.20673 1.17434 0.81412 0.74588 0.54779 0.91473 0.91434 0.79655 0.11261 0.15394 0.27274 1.17434 0.81412 0.74588 0.54781 0.91474 0.91434 0.79655 0.11260 0.15395 0.27274 1.17435 0.81409 0.75173 0.54834 0.94305 0.91863 0.76217 0.05060 0.11871 0.23665 1.17435 0.81409 0.75173 0.54830 0.94303 0.91860 0.76221 0.05073 0.11872 0.23665 1.17445 0.81439 0.78841 0.13208 0.84397 0.85856 0.79722 0.13896 0.03557 0.15429 1.17442 0.81415 0.76694 0.30963 0.83324 0.93782 0.78990 -0.07627 -0.24836 0.18634 1.17442 0.81415 0.76694 0.30962 0.83325 0.93781 0.78990 -0.07629 -0.24832 0.18633 1.17432 0.81418 0.74411 0.53010 0.91791 0.90105 0.81382 0.16143 0.07684 0.27162 1.17432 0.81418 0.74411 0.53009 0.91791 0.90105 0.81381 0.16146 0.07683 0.27161 1.17432 0.81413 0.74347 0.55224 0.90975 0.91541 0.80620 0.10299 0.12444 0.27651 1.17432 0.81413 0.74347 0.55221 0.90973 0.91542 0.80620 0.10289 0.12445 0.27651 0.50154 0.21848 0.50155 0.21848 0.51668 0.27603 0.51669 0.27603 0.50604 0.19138 0.50606 0.19141 0.51568 0.27024 0.51567 0.27024 0.51529 0.27048 0.51529 0.27048 0.49659 0.20397 0.49608 0.20122 0.49658 0.20397 0.49608 0.20122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.300805 -0.502379 -0.502376 -0.703293 -0.703287 0.482678 0.482784 -0.447048 -0.447071 -0.318320 -0.318416 0.262106 0.512205 0.512187 -0.405375 -0.405374 -0.419452 -0.419338 0.279975 0.279970 0.207291 0.207286 0.302587 0.302524 0.214085 0.214089 0.214230 0.214235 0.299444 0.302703 0.299449 0.302705 0.00000 8.91707293e-04 -1.19877342e+00 8.20268683e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0023 -3.0470 0.0021 3.0470 -48.1117 -88.3833 -116.2986 0.0077 0.0428 -0.0224 36.1528 -4.1188 -32.0340 0.0077 0.0428 -0.0224 0.1740 -8.8327 0.0097 0.1020 51.1371 -0.0458 0.1123 -0.4508 0.0069 -0.2995 -6061.3482 -678.3625 -124.8193 -0.4209 -5.7605 -0.5064 0.1308 -11.5691 0.3048 -1486.6982 -2023.7351 -170.3993 -0.4475 -2.8086 -0.2489 0 -797.0173765 7.714E-9 4.971E-5 26.878743,-3.062236,-23.816507,0.0057103,0.0317951,-0.016646 C01 [X(C13H14N4O1)] 0.0008917 -1.1987734 0.0008203 @ 0.000050708 0.000214043 0.000003683 0.000089002 0.000048100 -0.000021881 -0.000082680 0.000080196 0.000025717 0.000001228 -0.000001701 0.000013708 -0.000005753 -0.000001304 -0.000013310 -0.000047121 0.000003747 0.000001618 0.000032863 0.000008225 -0.000002067 -0.000009080 0.000011714 -0.000005059 0.000018929 0.000010727 0.000004911 -0.000105707 0.000034211 0.000003554 0.000076600 0.000003023 -0.000002083 0.000009529 -0.000338108 -0.000008947 -0.000030986 -0.000003057 0.000002492 0.000033449 -0.000002460 -0.000003420 0.000052018 -0.000002946 -0.000002248 -0.000054629 -0.000007325 0.000002243 0.000075865 -0.000027744 -0.000003714 -0.000079567 -0.000021321 0.000004407 -0.000009820 -0.000009413 0.000028127 0.000006510 -0.000012616 -0.000027380 -0.000007814 0.000013109 -0.000000047 0.000008165 0.000011324 -0.000000733 0.000013123 -0.000009544 0.000002381 -0.000032452 0.000000872 -0.000002571 0.000006450 0.000007831 -0.000000284 -0.000007178 0.000007588 -0.000000242 0.000000252 -0.000007480 0.000002404 -0.000001690 -0.000007088 -0.000001852 0.000009876 0.000017172 -0.000003969 0.000002496 -0.000018578 -0.000008234 -0.000010527 0.000017176 0.000004020 -0.000002060 -0.000018372 0.000008778 228.1652999999999 AuxInfo=1/0/N:15,17,16,18,8,10,9,11,13,14,6,7,12,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3;s6;s7;s6;s7;s1s2s3;s4;s5;s8s13;s9s14;s10s13;s11s14;s2;s3;s8;s9;s10;s11;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000225703 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H14N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.1652999999999 0 1 AuxInfo=1/0/N:15,17,16,18,8,10,9,11,13,14,6,7,12,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3;s6;s7;s6;s7;s1s2s3;s4;s5;s8s13;s9s14;s10s13;s11s14;s2;s3;s8;s9;s10;s11;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11418.inp" -scrdir="/scratch/" chk=000225703-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 000225703 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000050 0.022744 0.004951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.290986e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.4657895129 208 488 208 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:15,17,16,18,8,10,9,11,13,14,6,7,12,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3;s6;s7;s6;s7;s1s2s3;s4;s5;s8s13;s9s14;s10s13;s11s14;s2;s3;s8;s9;s10;s11;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.360274 0.000000 2.360445 2.331690 0.000000 6.662771 5.692714 7.961762 0.000000 6.663901 7.962001 5.692788 13.288382 0.000000 2.988513 1.427935 3.714603 4.266601 9.231721 0.000000 2.989098 3.714710 1.427975 9.231508 4.266645 5.043405 0.000000 4.388501 2.435463 4.737293 3.741317 10.396707 1.419988 6.142348 0.000000 4.389009 4.737147 2.435396 10.396399 3.741319 6.142142 1.419987 7.080694 0.000000 2.911655 2.512895 4.455208 3.751192 9.550579 1.420265 5.594037 2.442286 6.860495 0.000000 2.912768 4.455690 2.513072 9.550606 3.751205 5.594416 1.420286 6.861000 2.442270 5.805246 0.000000 1.268719 1.404709 1.404744 6.687744 6.688191 2.543828 2.544056 3.780116 3.780187 3.080535 3.081112 0.000000 5.362698 4.292467 6.565337 1.400371 11.942022 2.866239 7.848296 2.457833 8.999085 2.472184 8.219363 5.307035 0.000000 5.363751 6.565557 4.292540 11.941975 1.400373 7.848470 2.866282 8.999377 2.457830 8.219261 2.472194 5.307453 10.584456 0.000000 5.388795 3.740957 6.070862 2.457997 11.675926 2.463521 7.450946 1.407265 8.449904 2.829991 8.057787 4.997098 1.423543 10.285981 0.000000 5.389560 6.070820 3.740939 11.675698 2.457998 7.450853 2.463545 8.449968 1.407265 8.057426 2.829985 4.997304 10.285778 1.423538 9.804271 0.000000 4.266553 3.783015 5.848156 2.458387 10.927386 2.449895 7.001804 2.805431 8.262724 1.407790 7.176813 4.484533 1.423570 9.608462 2.439728 9.465212 0.000000 4.267753 5.848598 3.783155 10.927462 2.458392 7.002189 2.449925 8.263209 2.805410 7.176889 1.407794 4.485097 9.608605 1.423568 9.465578 2.439711 8.531131 0.000000 3.245729 1.021914 2.444997 6.146614 8.117601 2.070434 3.867529 2.527610 4.622607 3.380148 4.869306 2.087719 4.771265 6.720048 3.932905 6.017430 4.520300 6.203606 0.000000 3.245794 2.444892 1.021911 8.117515 6.146460 3.867406 2.070382 4.622795 2.527359 4.868879 3.380214 2.087672 6.719949 4.771128 6.017574 3.932663 6.203272 4.520276 2.115887 0.000000 4.905823 2.646087 4.716590 4.619545 10.402627 2.185685 6.144116 1.098897 6.891854 3.441850 7.057036 4.049125 3.445530 9.003849 2.164180 8.293312 3.904275 8.427283 2.288314 4.366821 0.000000 4.906062 4.716182 2.645930 10.402183 4.619534 6.143670 2.185672 6.891639 1.098895 7.056336 3.441836 4.048984 9.003397 3.445517 8.293071 2.164168 8.426636 3.904252 4.366366 2.287948 6.537299 0.000000 2.191588 2.756562 4.185033 4.634625 8.831969 2.171941 5.115410 3.429869 6.471375 1.091274 5.087607 2.786019 3.461609 7.550118 3.921250 7.554924 2.178587 6.405846 3.755195 4.806114 4.342634 6.830826 0.000000 2.192937 4.185800 2.756816 8.832159 4.634609 5.116070 2.171954 6.472117 3.429849 5.087859 1.091258 2.786789 7.550410 3.461593 7.555492 3.921229 6.405967 2.178565 4.806812 3.755395 6.831747 4.342624 4.253767 0.000000 6.423264 4.604706 6.901396 2.703667 12.566272 3.450984 8.310730 2.169569 9.217016 3.926765 9.011911 5.932520 2.187942 11.168897 1.096847 10.597941 3.440045 10.417388 4.609000 6.724699 2.480021 8.957511 5.017997 8.567012 0.000000 6.423954 6.901218 4.604643 12.565966 2.703666 8.310510 3.451000 9.216946 2.169570 9.011458 3.926759 5.932639 11.168603 2.187934 10.597829 1.096847 10.416943 3.440029 6.724395 4.608689 8.957600 2.480005 8.566371 5.017976 11.333030 0.000000 4.688347 4.670734 6.555634 2.696380 11.308480 3.437284 7.588661 3.902651 8.915922 2.163019 7.574205 5.156086 2.183286 10.041658 3.437349 10.039913 1.097261 8.867711 5.491506 7.025466 5.001515 9.183918 2.496942 6.696545 4.353407 11.036819 0.000000 4.689675 6.556225 4.670905 11.308693 2.696376 7.589222 3.437311 8.916550 3.902628 7.574485 2.163021 5.156747 10.041952 2.183276 10.040416 3.437329 8.867888 1.097260 7.025928 5.491527 9.184684 5.001491 6.696665 2.496917 11.037383 4.353388 9.076628 0.000000 7.472954 6.266133 8.582297 1.015066 14.036922 4.869345 9.904543 4.076928 11.002700 4.577015 10.323655 7.375060 2.110257 12.671800 2.678651 12.320171 3.380213 11.715885 6.585183 8.635445 4.781321 10.921649 5.529251 9.660144 2.493528 13.167274 3.708292 12.150522 0.000000 6.932873 6.281414 8.468272 1.015122 13.596677 4.861748 9.664742 4.561597 10.897820 4.076846 9.845472 7.132961 2.108041 12.283096 3.378557 12.126393 2.675635 11.188564 6.846611 8.726056 5.511930 10.991649 4.790826 9.044430 3.715277 13.060884 2.481657 11.477453 1.743290 0.000000 7.474011 8.582423 6.266175 14.036852 1.015067 9.904645 4.869390 11.002901 4.076938 10.323534 4.577029 7.375435 12.671766 2.110262 12.320307 2.678661 11.715731 3.380219 8.635408 6.584978 10.921980 4.781316 9.659863 5.529238 13.167492 2.493536 12.150242 3.708288 14.750015 14.390915 0.000000 6.934105 8.468633 6.281518 13.596778 1.015122 9.665089 4.861790 10.898244 4.561595 9.845586 4.076856 7.133492 12.283254 2.108041 12.126728 3.378555 11.188614 2.675640 8.726255 6.846499 10.992198 5.511917 9.044398 4.790804 13.061286 3.715276 11.477363 2.481653 14.391080 13.834683 1.743291 0.000000 C13H14N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1652999999999 AuxInfo=1/0/N:15,17,16,18,8,10,9,11,13,14,6,7,12,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1/rA:32O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s3;s6;s7;s6;s7;s1s2s3;s4;s5;s8s13;s9s14;s10s13;s11s14;s2;s3;s8;s9;s10;s11;s15;s16;s17;s18;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0321036 0.1275927 0.1200548 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= 9316 NPrTT= 48006 LenC2= 7596 LenP2D= 24695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.47D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -796.651071103893 -796.547110544540 0.103960559353 -796.872777281329 -0.325666736789 -796.916957596260 -0.044180314932 -797.004343787313 -0.087386191052 -797.016631292687 -0.012287505375 -797.017126976286 -0.000495683598 -797.017332211083 -0.000205234797 -797.017336550252 -0.000004339169 -797.017376169181 -0.000039618930 -797.017376388048 -0.000000218866 -797.017376421767 -0.000000033720 -797.017376495818 -0.000000074051 -797.017376512650 -0.000000016832 -797.017376513208 -0.000000000558 -797.017376513247 -0.000000000038 -797.017376513262 -0.000000000016 -797.017376513 17 7.930454165780e+02 -4.162667118491e+03 1.420138535887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811901. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 8.77D+02 2.30D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.88D+02 4.54D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 6.82D-01 1.02D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 8.72D-04 3.90D-03. 73 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 6.81D-08 2.32D-05. 14 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 2.59D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.15D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 473 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.232 0.001 170.762 0.062 0.000 69.476 593.888 0.003 384.663 0.142 0.000 100.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1588.900S Sat Dec 9 13:49:37 2017 -18.72196 -14.03068 -14.03067 -13.99826 -13.99824 -10.02295 -9.93880 -9.93878 -9.93522 -9.93520 -9.89962 -9.89961 -9.89435 -9.89434 -9.88928 -9.88926 -9.88562 -9.88559 -0.95247 -0.86107 -0.84190 -0.82938 -0.82836 -0.75259 -0.74074 -0.66933 -0.66612 -0.66468 -0.64009 -0.58149 -0.56181 -0.55541 -0.53546 -0.52065 -0.50266 -0.48216 -0.46814 -0.46320 -0.45928 -0.45556 -0.44422 -0.38843 -0.38489 -0.38056 -0.37600 -0.37398 -0.36598 -0.36170 -0.35038 -0.33976 -0.33583 -0.33303 -0.32847 -0.29929 -0.29541 -0.29209 -0.27498 -0.22329 -0.22242 -0.21369 -0.21367 -0.20250 -0.15743 -0.14360 -0.02594 -0.02579 -0.02234 0.00666 0.02873 0.03858 0.06340 0.06443 0.08776 0.09763 0.10635 0.11312 0.11393 0.12192 0.12425 0.14549 0.15252 0.15733 0.16235 0.16674 0.17213 0.18114 0.18338 0.19972 0.22507 0.23402 0.23681 0.24286 0.24658 0.26415 0.27294 0.27841 0.28724 0.29723 0.30060 0.30334 0.31219 0.31490 0.31566 0.32474 0.34074 0.34153 0.34171 0.34979 0.36380 0.36927 0.37149 0.37261 0.37293 0.38308 0.38436 0.39489 0.40184 0.40701 0.41214 0.42124 0.42290 0.43310 0.43727 0.44670 0.45054 0.45402 0.45410 0.45426 0.46774 0.48895 0.49676 0.49805 0.49961 0.51931 0.52271 0.53159 0.56081 0.56973 0.58926 0.62834 0.63176 0.63369 0.63994 0.64368 0.65956 0.66250 0.68089 0.68742 0.70743 0.73051 0.74381 0.78726 0.79647 0.80878 0.80968 0.81654 0.84961 0.88026 0.91136 0.91245 0.92200 0.94135 0.94283 0.95490 0.96212 0.98175 0.98903 0.99064 1.03637 1.04177 1.06330 1.06405 1.08060 1.08326 1.11661 1.17710 1.18803 1.20655 1.24028 1.25568 1.30895 1.33228 1.37138 1.37259 1.42089 1.43372 1.48195 1.52643 1.53215 1.75166 22.27537 22.32639 22.42346 22.55806 22.56250 22.58962 22.59020 22.64042 22.64355 22.71729 22.71736 22.78494 22.79029 31.47687 31.50096 31.51012 31.54234 41.57154 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.300804 -0.502379 -0.502376 -0.703293 -0.703287 0.482679 0.482784 -0.447048 -0.447071 -0.318320 -0.318415 0.262106 0.512205 0.512186 -0.405375 -0.405374 -0.419451 -0.419339 0.279975 0.279970 0.207291 0.207286 0.302587 0.302524 0.214085 0.214089 0.214230 0.214235 0.299443 0.302703 0.299449 0.302705 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N N N C C C C C C C C C C C C C -0.300804 -0.222403 -0.222406 -0.101147 -0.101134 0.482679 0.482784 -0.239757 -0.239784 -0.015733 -0.015891 0.262106 0.512205 0.512186 -0.191291 -0.191285 -0.205221 -0.205104 0.00000 7.35646588e-04 1.19877381e+00 1.30343556e-04 3.64232443e+02 1.18826651e-03 1.70762286e+02 6.23660834e-02 -3.28808836e-04 6.94757541e+01 -0.0011 -0.0010 -0.0004 5.5139 9.3185 23.2476 28.6678 32.6064 62.0193 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6012 32.5319 62.0174 63.1185 68.4722 151.0784 154.1393 174.5892 205.0926 297.4492 297.7148 299.6501 326.0462 330.2717 338.5574 338.9138 359.4990 386.0225 406.5368 409.9383 410.4871 440.9533 456.8526 519.2559 520.8217 563.8836 593.2491 632.1578 639.5500 685.2003 715.4041 716.9936 738.6403 771.5010 798.7782 799.9191 808.5338 828.7538 834.8971 836.5774 878.5574 915.0673 915.5978 973.0714 974.7533 989.6296 997.2242 1006.7823 1016.9148 1021.2787 1132.6144 1133.5088 1176.4790 1189.4321 1192.1247 1244.0715 1268.6350 1300.3794 1307.1101 1323.2271 1325.0650 1375.6751 1382.4118 1428.8128 1435.0900 1501.7870 1509.8871 1515.4801 1528.8511 1591.8198 1594.3946 1634.1461 1634.3095 1641.3764 1650.7489 1650.9775 3097.4660 3097.5837 3121.9217 3122.0186 3132.2157 3132.3809 3192.8452 3193.1117 3520.1410 3532.5812 3571.0287 3571.2757 3711.8044 3711.8090 6.0127 3.5265 4.7359 5.3024 6.5257 4.6230 3.1347 5.0963 6.7836 2.0211 1.7100 1.1902 2.4671 7.2368 1.0521 1.0655 5.8824 3.1154 3.1948 2.8103 2.8354 2.0497 7.4652 2.2941 2.2453 6.4258 1.1874 6.9520 6.9028 12.0445 3.4424 3.4794 5.5740 6.5096 1.4090 1.4070 5.0570 5.8302 1.5550 1.5586 5.9353 1.3826 1.3819 1.3099 1.3055 4.3912 2.8372 2.4430 1.4218 1.6811 1.2230 1.2200 2.0871 1.0965 1.2588 1.8717 1.8504 1.7060 2.0172 1.8543 2.6612 4.4534 5.8997 3.7835 3.7497 2.0977 2.3447 2.9053 3.2338 5.2492 6.2710 1.2944 1.3220 3.5625 3.8760 4.0525 1.0877 1.0877 1.0907 1.0907 1.0953 1.0953 1.0940 1.0939 1.0764 1.0754 1.0446 1.0447 1.1041 1.1041 0.0029 0.0022 0.0107 0.0124 0.0180 0.0622 0.0439 0.0915 0.1681 0.1054 0.0893 0.0630 0.1545 0.4651 0.0710 0.0721 0.4479 0.2735 0.3111 0.2783 0.2815 0.2348 0.9180 0.3644 0.3588 1.2038 0.2462 1.6369 1.6635 3.3318 1.0380 1.0539 1.7918 2.2828 0.5297 0.5304 1.9478 2.3593 0.6386 0.6427 2.6992 0.6821 0.6826 0.7307 0.7308 2.5338 1.6624 1.4589 0.8663 1.0331 0.9243 0.9235 1.7020 0.9140 1.0541 1.7068 1.7547 1.6997 2.0306 1.9129 2.7530 4.9656 6.6429 4.5509 4.5500 2.7874 3.1494 3.9313 4.4535 7.8366 9.3924 2.0365 2.0804 5.6549 6.2229 6.5082 6.1488 6.1493 6.2632 6.2637 6.3310 6.3316 6.5709 6.5715 7.8589 7.9068 7.8488 7.8506 8.9622 8.9622 2.8290 0.0002 0.1125 0.8698 7.7109 11.4384 0.0011 10.8582 0.2517 2.0742 1.7944 632.9062 0.0015 6.6588 8.1158 0.0022 15.8797 0.0013 1.9617 0.0067 0.0000 0.0103 23.1551 60.4408 0.0012 0.4558 150.5504 3.3021 0.4576 16.2207 0.0001 0.0672 11.4739 3.8265 0.0009 80.2730 0.5149 9.2397 0.0228 145.2035 0.5245 0.0000 1.1193 0.0059 5.7355 0.1710 0.0013 0.1295 2.5008 0.6087 0.1387 44.1162 342.0626 0.2057 14.3936 336.6523 27.1953 5.0151 171.2547 4.0448 3.3267 30.0119 234.9958 0.0830 106.4543 25.9517 1446.8755 479.1007 8.6360 58.2753 6.4197 161.2426 1.3365 108.0428 26.6584 191.3224 39.0530 18.5187 8.8473 49.2321 35.6263 17.5102 12.8950 1.4154 12.6850 11.1120 172.0837 7.5523 6.5748 31.0928 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.23 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.26 0.00 0.00 -0.26 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.11 0.00 0.00 0.20 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.19 0.00 0.00 0.20 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 -0.26 0.00 0.00 -0.35 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 0.19 0.00 0.00 -0.19 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.00 0.00 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