Gaussian 09 GINC-KIMIK2075 CBGUSER 000138746 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 216.15129999999988 0 1 AuxInfo=1/0/N:10,11,14,15,5,8,9,6,7,12,13,16,17,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s1s12s14;s2s13s15;s5;s5;s8;s9;s10;s11;s14;s15;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11476.inp" -scrdir="/scratch/" chk=000138746.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 000138746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 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 15.9949146 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 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 30 17 31 12 26 27 13 28 29 6 7 18 19 8 10 9 11 12 20 13 21 14 22 15 23 16 17 16 24 17 25 1.3632 0.9725 1.3632 0.9726 1.4118 1.0112 1.0113 1.4117 1.0112 1.0114 1.4913 1.5155 1.0991 1.0992 1.3949 1.3949 1.383 1.3828 1.395 1.0878 1.3949 1.0869 1.3949 1.0867 1.3949 1.086 1.3949 1.395 1.3949 1.0868 1.395 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 17 12 12 26 13 13 28 6 6 6 7 7 18 5 5 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 3 3 8 4 4 9 10 10 16 11 11 17 1 1 12 2 2 13 1 2 3 3 3 4 4 4 5 5 5 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 30 31 26 27 27 28 29 29 7 18 19 18 19 19 8 10 10 9 11 11 12 20 20 13 21 21 14 22 22 15 23 23 8 16 16 9 17 17 16 24 24 17 25 25 12 14 14 13 15 15 109.0713 109.0659 120.1564 119.7991 120.0444 120.1468 119.8088 120.0444 113.9331 109.9394 109.9186 109.4063 109.3893 103.7631 120.0214 119.9752 120.0035 119.1475 119.1159 121.7366 120.0021 120.0448 119.9531 119.1362 120.6813 120.1826 119.9954 120.7803 119.2243 119.1343 121.4118 119.4539 119.3932 120.6123 119.9944 119.3945 120.613 119.9926 120.0047 119.1907 120.8046 120.0044 119.1956 120.7999 120.9139 119.0862 119.9999 120.9128 119.0912 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 26 26 27 27 28 28 29 29 7 7 18 18 19 19 6 6 18 18 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 3 3 8 8 4 4 9 9 10 10 24 24 11 11 25 25 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 17 17 12 12 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 12 14 13 15 8 16 8 16 9 17 9 17 8 10 8 10 8 10 9 11 9 11 9 11 12 20 12 20 14 22 14 22 13 21 13 21 15 23 15 23 3 16 3 16 4 17 4 17 16 24 16 24 17 25 17 25 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 13 -179.9884 -0.037 -179.9862 -0.0283 0.0988 -179.9249 179.9391 -0.0846 0.0508 -179.9722 179.9677 -0.0552 -90.0286 89.9998 33.1816 -146.79 146.7996 -33.172 89.9715 -90.0063 -33.5282 146.494 -146.5691 33.4532 -179.9673 -0.0313 0.0043 179.9403 179.9764 0.0248 0.0048 -179.9468 -179.9737 0.0617 0.0035 -179.9612 179.9793 -0.0525 0.0022 179.9704 179.9722 -0.0043 0.0361 -179.9404 179.9775 0.0004 -0.0577 179.9652 -0.0138 -179.9846 179.9385 -0.0323 -0.0117 -179.9964 -179.9805 0.0347 -0.03 -179.981 179.9462 -0.0048 -0.0292 -179.9866 179.9477 -0.0098 -179.9381 0.0138 0.0322 179.9841 -179.9428 0.0155 0.0418 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 43764 LenC2= 7580 LenP2D= 25101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.54D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.01088 0.01529 0.01536 0.01537 0.01596 0.01628 0.01641 0.01959 0.01965 0.02097 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02159 0.02160 0.02163 0.02178 0.02183 0.02214 0.02229 0.02280 0.02337 0.04845 0.06397 0.10156 0.13363 0.14664 0.15907 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16008 0.16222 0.17243 0.20017 0.22047 0.22365 0.22714 0.22976 0.23534 0.24544 0.24608 0.24999 0.24999 0.25003 0.25414 0.25523 0.31123 0.33582 0.33803 0.34120 0.35058 0.35131 0.35189 0.35203 0.35274 0.35556 0.40367 0.41953 0.42439 0.42850 0.43508 0.43728 0.44433 0.45638 0.45749 0.45768 0.45828 0.45968 0.46423 0.46487 0.46854 0.47322 0.47644 0.49881 0.52305 0.52859 0.53284 0.64462 RFO step: Lambda=-3.08034725D-07. 1 2 0.00120065 0.00000059 0.00000305 0.00000304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.68365 1.86591 2.68354 1.86591 2.63197 1.91677 1.92023 2.63191 1.91678 1.92023 2.89402 2.89428 2.09206 2.09038 2.67761 2.67494 2.67767 2.67482 2.68081 2.07492 2.68062 2.07480 2.67667 2.07011 2.67700 2.07012 2.69644 2.69665 2.65369 2.07592 2.65350 2.07592 1.93115 1.93123 2.11420 2.07602 2.09270 2.11407 2.07607 2.09268 1.98476 1.90553 1.90060 1.90627 1.89938 1.86344 2.10087 2.10455 2.07762 2.10067 2.10460 2.07778 2.12424 2.08609 2.07285 2.12412 2.08621 2.07284 2.09805 2.09536 2.08977 2.09799 2.09556 2.08963 2.15356 2.07147 2.05814 2.15361 2.07135 2.05821 2.09547 2.09533 2.09238 2.09538 2.09544 2.09236 2.00272 2.16764 2.11280 2.00265 2.16767 2.11284 3.12129 -0.02828 -3.12110 0.02835 0.02501 -3.12324 -3.14130 -0.00636 -0.02812 3.11978 -3.14082 0.00708 -1.55766 1.56591 0.57592 -2.58370 2.60443 -0.55519 1.52229 -1.60150 -0.61087 2.54852 -2.63911 0.52028 3.11388 -0.02612 -0.00996 3.13322 -3.11587 0.02200 0.00794 -3.13738 -3.11387 0.02427 0.01020 -3.13485 3.11596 -0.02362 -0.00807 3.13554 3.13970 0.00471 -0.00348 -3.13846 -3.14026 -0.00493 0.00476 3.14010 -0.00086 -3.13917 -3.13875 0.00613 0.00087 3.13893 3.14046 -0.00467 0.00119 -3.13270 3.13649 0.00260 -0.00088 3.13312 -3.13651 -0.00251 -3.13765 -0.00451 0.00067 3.13381 3.13778 0.00452 -0.00029 -3.13355 -0.00007 -0.00001 -0.00004 -0.00001 -0.00008 -0.00001 0.00001 -0.00008 -0.00001 0.00000 -0.00002 -0.00006 -0.00004 -0.00003 -0.00012 0.00001 -0.00012 0.00002 0.00000 0.00001 -0.00006 0.00002 -0.00011 -0.00001 -0.00012 0.00000 0.00006 0.00008 -0.00007 -0.00001 -0.00009 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00003 0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -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 0.00001 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 -0.00023 -0.00006 -0.00022 -0.00006 0.00020 -0.00004 0.00001 0.00020 -0.00005 0.00002 -0.00007 0.00003 -0.00011 -0.00003 0.00001 -0.00007 -0.00001 -0.00004 0.00004 -0.00007 0.00014 -0.00005 -0.00007 0.00002 -0.00014 0.00001 -0.00011 -0.00018 0.00008 -0.00006 0.00013 -0.00007 -0.00028 -0.00025 -0.00005 0.00013 -0.00006 0.00001 0.00014 -0.00005 0.00001 0.00007 -0.00004 -0.00028 0.00022 0.00002 0.00001 0.00008 -0.00009 0.00005 0.00004 -0.00009 0.00015 -0.00004 -0.00012 0.00015 -0.00003 -0.00012 -0.00004 -0.00001 0.00005 -0.00005 -0.00003 0.00009 0.00000 0.00009 -0.00009 0.00000 0.00010 -0.00011 0.00012 -0.00005 -0.00008 0.00016 -0.00005 -0.00011 -0.00020 0.00026 -0.00006 -0.00020 0.00026 -0.00006 0.00166 0.00174 -0.00169 -0.00177 -0.00031 -0.00005 -0.00016 0.00009 0.00123 0.00114 -0.00023 -0.00033 0.00336 0.00344 0.00306 0.00314 0.00310 0.00318 0.00774 0.00780 0.00784 0.00791 0.00785 0.00792 0.00003 0.00041 -0.00005 0.00033 0.00000 0.00029 0.00008 0.00037 -0.00007 0.00018 -0.00013 0.00011 0.00001 0.00020 0.00007 0.00027 0.00027 0.00002 -0.00011 -0.00036 -0.00001 0.00008 -0.00025 -0.00016 -0.00009 -0.00002 -0.00037 -0.00030 0.00003 0.00004 -0.00016 -0.00015 -0.00018 -0.00026 0.00006 -0.00002 0.00003 0.00011 -0.00006 0.00002 -0.00003 0.00005 -0.00010 -0.00001 0.00001 -0.00008 0.00000 -0.00009 0.00001 0.00010 0.00001 0.00011 -0.00029 0.00005 -0.00002 -0.00031 0.00007 -0.00002 -0.00002 -0.00008 0.00014 0.00002 -0.00009 0.00025 -0.00003 0.00024 0.00003 0.00014 -0.00008 0.00012 -0.00009 0.00002 -0.00002 0.00004 0.00023 0.00032 -0.00002 0.00013 -0.00010 0.00013 0.00050 0.00048 0.00005 -0.00013 0.00007 0.00002 -0.00013 0.00006 -0.00001 -0.00005 0.00001 0.00021 -0.00038 0.00023 0.00017 -0.00014 -0.00004 0.00015 -0.00006 -0.00009 -0.00009 0.00018 -0.00009 -0.00006 0.00013 -0.00008 0.00013 -0.00011 -0.00002 0.00017 -0.00009 -0.00007 -0.00011 -0.00003 0.00013 -0.00009 -0.00004 0.00013 -0.00005 0.00015 -0.00010 -0.00009 0.00016 -0.00006 0.00009 -0.00001 -0.00008 0.00007 -0.00002 -0.00005 -0.00261 -0.00278 0.00263 0.00283 0.00064 0.00034 0.00009 -0.00020 -0.00173 -0.00156 0.00033 0.00050 -0.00257 -0.00279 -0.00234 -0.00256 -0.00209 -0.00230 -0.00932 -0.00933 -0.00941 -0.00942 -0.00959 -0.00960 -0.00016 -0.00054 0.00005 -0.00032 0.00011 -0.00022 -0.00010 -0.00044 0.00009 -0.00021 0.00010 -0.00020 -0.00006 -0.00026 -0.00007 -0.00027 -0.00033 -0.00004 0.00005 0.00034 0.00013 -0.00005 0.00043 0.00025 0.00014 0.00006 0.00047 0.00039 -0.00002 -0.00011 0.00018 0.00008 0.00019 0.00035 -0.00009 0.00007 -0.00003 -0.00021 0.00014 -0.00005 0.00005 -0.00012 0.00013 -0.00004 -0.00012 0.00008 -0.00003 0.00017 -0.00022 0.00004 -0.00021 0.00004 -0.00009 0.00002 -0.00001 -0.00011 0.00002 -0.00001 -0.00008 -0.00005 0.00003 -0.00001 -0.00009 0.00017 -0.00004 0.00020 0.00007 0.00007 0.00005 0.00008 -0.00016 0.00004 -0.00015 0.00005 0.00012 0.00014 0.00005 0.00006 0.00003 0.00006 0.00022 0.00023 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00006 -0.00017 0.00026 0.00018 -0.00006 -0.00013 0.00020 -0.00002 -0.00018 0.00006 0.00014 -0.00020 0.00010 0.00010 -0.00020 0.00009 -0.00012 0.00003 0.00011 -0.00013 0.00001 -0.00011 0.00006 0.00004 -0.00009 0.00007 0.00002 0.00007 0.00011 -0.00018 0.00006 0.00010 -0.00017 -0.00011 0.00025 -0.00014 -0.00013 0.00024 -0.00012 -0.00096 -0.00104 0.00095 0.00105 0.00033 0.00029 -0.00007 -0.00011 -0.00050 -0.00042 0.00009 0.00017 0.00079 0.00065 0.00072 0.00059 0.00102 0.00088 -0.00158 -0.00153 -0.00156 -0.00151 -0.00174 -0.00169 -0.00013 -0.00013 0.00000 0.00000 0.00011 0.00006 -0.00002 -0.00007 0.00003 -0.00003 -0.00003 -0.00009 -0.00005 -0.00005 0.00000 0.00000 -0.00006 -0.00002 -0.00006 -0.00002 0.00012 0.00004 0.00018 0.00009 0.00005 0.00004 0.00010 0.00009 0.00001 -0.00007 0.00002 -0.00006 0.00001 0.00009 -0.00003 0.00005 0.00000 -0.00010 0.00008 -0.00002 0.00002 -0.00007 0.00003 -0.00006 -0.00011 0.00000 -0.00003 0.00008 2.68343 1.86596 2.68334 1.86595 2.63188 1.91679 1.92023 2.63180 1.91680 1.92022 2.89393 2.89423 2.09209 2.09038 2.67752 2.67512 2.67763 2.67502 2.68087 2.07499 2.68067 2.07488 2.67651 2.07015 2.67685 2.07017 2.69656 2.69679 2.65375 2.07598 2.65353 2.07598 1.93138 1.93146 2.11419 2.07602 2.09270 2.11408 2.07606 2.09267 1.98477 1.90554 1.90057 1.90621 1.89921 1.86370 2.10106 2.10449 2.07750 2.10087 2.10458 2.07760 2.12430 2.08623 2.07265 2.12422 2.08631 2.07265 2.09815 2.09524 2.08980 2.09811 2.09544 2.08964 2.15345 2.07153 2.05819 2.15352 2.07142 2.05823 2.09554 2.09544 2.09220 2.09544 2.09555 2.09219 2.00261 2.16789 2.11266 2.00252 2.16791 2.11273 3.12033 -0.02932 -3.12015 0.02940 0.02534 -3.12295 -3.14137 -0.00648 -0.02862 3.11937 -3.14073 0.00725 -1.55687 1.56657 0.57664 -2.58311 2.60545 -0.55430 1.52071 -1.60303 -0.61243 2.54701 -2.64085 0.51859 3.11376 -0.02625 -0.00996 3.13322 -3.11576 0.02207 0.00792 -3.13744 -3.11384 0.02424 0.01017 -3.13494 3.11591 -0.02368 -0.00807 3.13553 3.13964 0.00469 -0.00354 -3.13848 -3.14014 -0.00489 0.00494 3.14019 -0.00081 -3.13913 -3.13865 0.00621 0.00088 3.13886 3.14047 -0.00473 0.00120 -3.13261 3.13647 0.00265 -0.00088 3.13302 -3.13644 -0.00253 -3.13763 -0.00458 0.00070 3.13375 3.13767 0.00452 -0.00032 -3.13347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000031 0.004947 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.284411e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 30 17 31 12 26 27 13 28 29 6 7 18 19 8 10 9 11 12 20 13 21 14 22 15 23 16 17 16 24 17 25 1.4201 0.9874 1.4201 0.9874 1.3928 1.0143 1.0161 1.3927 1.0143 1.0161 1.5314 1.5316 1.1071 1.1062 1.4169 1.4155 1.417 1.4155 1.4186 1.098 1.4185 1.0979 1.4164 1.0955 1.4166 1.0955 1.4269 1.427 1.4043 1.0985 1.4042 1.0985 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 16 17 12 12 26 13 13 28 6 6 6 7 7 18 5 5 8 5 5 9 6 6 12 7 7 13 6 6 14 7 7 15 3 3 8 4 4 9 10 10 16 11 11 17 1 1 12 2 2 13 1 2 3 3 3 4 4 4 5 5 5 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 30 31 26 27 27 28 29 29 7 18 19 18 19 19 8 10 10 9 11 11 12 20 20 13 21 21 14 22 22 15 23 23 8 16 16 9 17 17 16 24 24 17 25 25 12 14 14 13 15 15 110.647 110.6512 121.1348 118.9472 119.9029 121.1276 118.9502 119.9016 113.7184 109.1786 108.8966 109.2215 108.8262 106.7672 120.3712 120.5818 119.0391 120.3597 120.5848 119.0478 121.7099 119.5242 118.7658 121.7033 119.5313 118.7651 120.2096 120.0551 119.7349 120.2062 120.067 119.7267 123.3897 118.6863 117.923 123.3929 118.6796 117.9266 120.0615 120.0538 119.8845 120.0566 120.06 119.8831 114.7473 124.1967 121.0544 114.7432 124.1982 121.0571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 31 31 26 26 27 27 28 28 29 29 7 7 18 18 19 19 6 6 18 18 19 19 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 6 6 20 20 7 7 21 21 6 6 22 22 7 7 23 23 3 3 8 8 4 4 9 9 10 10 24 24 11 11 25 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 16 16 17 17 12 12 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 12 14 13 15 8 16 8 16 9 17 9 17 8 10 8 10 8 10 9 11 9 11 9 11 12 20 12 20 14 22 14 22 13 21 13 21 15 23 15 23 3 16 3 16 4 17 4 17 16 24 16 24 17 25 17 25 1 14 1 14 2 15 2 15 1 12 1 12 2 13 2 178.8365 -1.6204 -178.8258 1.6245 1.433 -178.9483 -179.9832 -0.3645 -1.6109 178.7504 -179.9558 0.4055 -89.2472 89.7202 32.9978 -148.0348 149.2228 -31.8098 87.2208 -91.7595 -35.0005 146.0193 -151.21 29.8097 178.4123 -1.4964 -0.5708 179.5204 -178.5262 1.2606 0.4548 -179.7584 -178.4114 1.3905 0.5844 -179.6137 178.5313 -1.3534 -0.4622 179.6531 179.8914 0.27 -0.1991 -179.8206 -179.9236 -0.2823 0.273 179.9142 -0.0494 -179.8615 -179.8369 0.351 0.0498 179.8473 179.9349 -0.2676 0.0682 -179.4907 179.7079 0.149 -0.0505 179.5147 -179.7091 -0.1439 -179.7739 -0.2583 0.0385 179.5542 179.7815 0.2589 -0.0164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 216.15129999999988 AuxInfo=1/0/N:10,11,14,15,5,8,9,6,7,12,13,16,17,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s1s12s14;s2s13s15;s5;s5;s8;s9;s10;s11;s14;s15;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.463800 0.000000 2.814485 8.706247 0.000000 8.705945 2.814628 7.172000 0.000000 5.644154 5.644299 4.923035 4.922998 0.000000 4.152833 6.395641 3.701616 5.623984 1.491339 0.000000 6.411054 4.128810 5.639105 3.683525 1.515506 2.520830 0.000000 3.667675 6.941562 2.423261 5.673840 2.500254 1.394859 3.352841 0.000000 6.942255 3.667794 5.674750 2.423215 2.500264 3.335053 1.383040 3.670600 0.000000 3.653354 6.932613 4.201613 6.630188 2.499677 1.394864 3.351982 2.416013 4.393505 0.000000 6.934188 3.653484 6.631633 4.201595 2.499663 3.334761 1.382808 4.394031 2.415977 3.669200 0.000000 2.399521 7.913667 1.411775 6.714751 3.782043 2.416086 4.583805 1.394968 4.899580 2.789892 5.462490 0.000000 7.914378 2.399686 6.715646 1.411729 3.782057 4.567444 2.395274 4.899347 1.394944 5.461611 2.789920 6.009600 0.000000 2.377592 7.905584 3.711382 7.540016 3.781503 2.415910 4.582972 2.789696 5.461991 1.394854 4.898173 2.416036 6.475968 0.000000 7.907295 2.377733 7.541631 3.711459 3.781529 4.567148 2.394984 5.462378 2.789728 4.897783 1.394866 6.476743 2.416148 6.008000 0.000000 1.363194 8.353601 2.438099 7.577447 4.281095 2.789756 5.088427 2.415998 5.673254 2.416086 5.672814 1.394864 6.714356 1.394936 6.713960 0.000000 8.354764 1.363250 7.578717 2.438194 4.281184 5.072449 2.765678 5.673273 2.416082 5.671997 2.416126 6.714652 1.395012 6.713344 1.394973 7.178300 0.000000 6.110044 6.101755 4.943141 4.935219 1.099120 2.133108 2.147498 2.647968 2.640193 3.344541 3.338156 4.013738 4.005400 4.503696 4.496111 4.769227 4.760892 0.000000 6.103105 6.095007 5.732486 5.725831 1.099175 2.132887 2.147322 3.344811 3.338795 2.646714 2.638838 4.503721 4.496488 4.012446 4.004102 4.768544 4.760383 1.729479 0.000000 4.550462 6.843917 2.646650 5.177538 2.708297 2.155974 3.414740 1.087772 3.364531 3.402101 4.659270 2.155096 4.608647 3.877467 5.623910 3.401490 5.603070 2.461198 3.673492 0.000000 6.841020 4.552162 5.175740 2.650272 2.703906 3.394532 2.151363 3.360741 1.086937 4.654652 3.399713 4.605480 2.156822 5.619593 3.876661 5.599376 3.402356 2.450739 3.665203 2.758402 0.000000 4.521577 6.836825 5.288309 6.920534 2.719801 2.162895 3.425349 3.406025 4.669236 1.086739 3.373388 3.876558 5.632783 2.146340 4.615708 3.395617 5.610634 3.684543 2.472954 4.306918 5.116750 0.000000 6.835501 4.523444 6.918294 5.287582 2.715430 3.406165 2.157990 4.665903 3.403767 3.370262 1.086002 5.630104 3.875886 4.613465 2.148209 5.608423 3.396551 3.675845 2.462113 5.117407 4.301145 2.776904 0.000000 2.626857 8.494217 4.597745 8.401616 4.644461 3.395280 5.378373 3.876404 6.351246 2.146017 5.469200 3.406257 7.283007 1.086785 6.528012 2.163254 7.360683 5.439857 4.703799 4.964171 6.605584 2.455476 5.018043 0.000000 8.495981 2.626926 8.403193 4.597781 4.644476 5.363880 3.376584 6.351572 3.876394 5.468756 2.146046 7.283722 3.406319 6.527964 1.086742 7.361271 2.163203 5.432646 4.695649 6.609822 4.963309 5.019607 2.458985 6.896400 0.000000 3.825474 8.624063 1.011205 6.803929 5.012673 4.015001 5.661905 2.626654 5.483915 4.784634 6.786879 2.109498 6.510672 4.521416 7.640548 3.349940 7.519429 4.840985 5.905771 2.414962 4.821602 5.857905 7.198397 5.477728 8.576056 0.000000 2.492708 9.493589 1.011311 8.038271 5.826135 4.515882 6.538299 3.336978 6.609631 4.790796 7.449609 2.105925 7.597813 4.031295 8.338879 2.644443 8.405463 5.906693 6.583210 3.654172 6.149235 5.860984 7.678384 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13219 0.85957 0.94055 0.88072 1.13312 1.14763 1.21526 0.35781 0.34886 0.42493 1.13219 0.85957 0.94049 0.88091 1.13345 1.14758 1.21506 0.35819 0.34860 0.42473 1.15901 0.83144 0.80773 0.75865 1.05560 0.95064 1.15043 0.32660 0.21734 0.46133 1.15901 0.83144 0.80783 0.75867 1.05557 0.95087 1.15004 0.32666 0.21730 0.46100 1.17416 0.81410 0.71717 0.77259 0.88230 0.94345 0.89686 0.09355 0.30907 0.18006 1.17434 0.81396 0.75810 0.33289 0.86981 0.91835 0.82572 -0.06018 -0.29043 0.04466 1.17433 0.81395 0.75775 0.33318 0.86656 0.92390 0.82577 -0.05633 -0.29545 0.04623 1.17425 0.81403 0.74283 0.53727 0.88297 0.92866 0.85579 0.16337 0.24981 0.23899 1.17423 0.81403 0.74295 0.53273 0.88443 0.93272 0.85738 0.16213 0.25129 0.23751 1.17430 0.81407 0.74662 0.52193 0.88141 0.92829 0.83925 0.14649 0.18923 0.20005 1.17429 0.81406 0.74640 0.51850 0.88307 0.93171 0.84160 0.14564 0.18947 0.19875 1.17434 0.81399 0.76453 0.28713 0.90007 0.83518 0.86311 -0.01810 -0.08118 0.08332 1.17434 0.81398 0.76464 0.28847 0.89995 0.83509 0.86260 -0.01709 -0.07998 0.08393 1.17429 0.81409 0.74481 0.52214 0.89996 0.90398 0.85322 0.17990 0.05997 0.26141 1.17429 0.81409 0.74491 0.52299 0.89986 0.90407 0.85260 0.18036 0.06118 0.26209 1.17426 0.81398 0.76775 0.27566 0.79612 0.96156 0.84385 0.06283 0.02308 0.12422 1.17426 0.81398 0.76772 0.27280 0.79670 0.96124 0.84422 0.06316 0.02576 0.12417 0.51741 0.27530 0.51688 0.26835 0.52019 0.25732 0.52022 0.25342 0.52106 0.25320 0.52101 0.24965 0.51981 0.27149 0.51992 0.27073 0.49854 0.20248 0.49309 0.18373 0.49856 0.20216 0.49307 0.18373 0.49107 0.14964 0.49102 0.14965 0.0383 0.2271 -0.6566 0.6958 -90.4993 -78.1100 -99.5297 0.0210 0.0831 9.6367 -1.1196 11.2697 -10.1501 0.0210 0.0831 9.6367 0.2160 32.1520 -7.7697 0.1319 -30.7814 -66.2565 0.1069 -9.9968 -1.3584 0.0068 -5090.0004 -852.1048 -520.0323 0.8304 1.1204 0.0545 27.9298 0.2562 11.1971 -794.2197 -932.9792 -254.3014 144.5774 0.2845 0.0143 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 0 216.15129999999988 AuxInfo=1/0/N:10,11,14,15,5,8,9,6,7,12,13,16,17,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s1s12s14;s2s13s15;s5;s5;s8;s9;s10;s11;s14;s15;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.576867 0.000000 2.690790 8.786731 0.000000 8.735106 2.690632 7.258915 0.000000 5.780328 5.780311 5.033812 5.033734 0.000000 4.249593 6.527974 3.767367 5.717211 1.531447 0.000000 6.528957 4.249439 5.738629 3.767260 1.531589 2.564772 0.000000 3.698737 7.039967 2.475285 5.757706 2.558766 1.416931 3.408470 0.000000 7.007956 3.698665 5.758177 2.475207 2.558771 3.390531 1.416963 3.723291 0.000000 3.773858 7.090560 4.241891 6.717702 2.560241 1.415520 3.414414 2.441013 4.458801 0.000000 7.124800 3.773855 6.770932 4.241852 2.560347 3.432184 1.415453 4.498951 2.441092 3.788212 0.000000 2.397776 8.000561 1.392779 6.768565 3.874988 2.476542 4.662391 1.418621 4.951728 2.849880 5.596067 0.000000 7.972242 2.397770 6.785384 1.392747 3.874903 4.648837 2.476405 4.962864 1.418523 5.552841 2.849875 6.059859 0.000000 2.496082 8.039931 3.719039 7.603459 3.862128 2.455130 4.655752 2.816063 5.522299 1.416434 5.026687 2.464809 6.549050 0.000000 8.070823 2.495958 7.665701 3.718964 3.862376 4.668892 2.455180 5.565236 2.816212 5.015214 1.416608 6.594790 2.464853 6.125214 0.000000 1.420128 8.445422 2.425647 7.620563 4.363331 2.832127 5.156252 2.438100 5.720071 2.443569 5.793877 1.426893 6.761671 1.404274 6.818188 0.000000 8.447393 1.420070 7.666881 2.425635 4.363385 5.156185 2.832038 5.750792 2.438160 5.763230 2.443570 6.788437 1.427008 6.792126 1.404171 7.238810 0.000000 6.222917 6.224362 5.052979 5.063738 1.107072 2.164458 2.165136 2.695142 2.705085 3.402978 3.396313 4.091806 4.098933 4.581524 4.577188 4.846465 4.847573 0.000000 6.252313 6.251105 5.842515 5.849069 1.106184 2.160152 2.159364 3.402933 3.408735 2.687776 2.678180 4.599991 4.603739 4.080524 4.073771 4.845046 4.843616 1.776463 0.000000 4.567877 6.932210 2.720892 5.280830 2.756858 2.178681 3.468052 1.097998 3.422269 3.435955 4.756444 2.171925 4.675339 3.914051 5.725110 3.432522 5.686735 2.494439 3.730918 0.000000 6.871640 4.567733 5.245128 2.720801 2.756816 3.435981 2.178737 3.394120 1.097938 4.707701 3.435991 4.632532 2.171779 5.666087 3.914143 5.630108 3.432526 2.512912 3.741465 2.796302 0.000000 4.668172 7.027159 5.337170 7.018451 2.768295 2.181041 3.485781 3.437390 4.740894 1.095455 3.491479 3.945316 5.740604 2.178416 4.740217 3.433193 5.713675 3.737492 2.495399 4.345713 5.178337 0.000000 7.088645 4.668111 7.083908 5.337130 2.768608 3.517594 2.181112 4.789614 3.437527 3.518997 1.095460 5.799602 3.945315 4.782540 2.178488 5.769856 3.433139 3.725933 2.478169 5.225720 4.345840 2.926918 0.000000 2.758741 8.655240 4.595986 8.473401 4.742931 3.450060 5.471253 3.914577 6.428449 2.184393 5.619289 3.457389 7.373771 1.098529 6.666209 2.171635 7.456552 5.536451 4.789698 5.012556 6.668228 2.509930 5.214381 0.000000 8.705373 2.758608 8.550934 4.595876 4.743257 5.491235 3.450147 6.479773 3.914728 5.617726 2.184619 7.433213 3.457432 6.680345 1.098532 7.498882 2.171530 5.529539 4.780168 6.732376 5.012651 5.178155 2.510073 7.073407 0.000000 3.703300 8.732869 1.014312 6.937968 5.171870 4.123514 5.809816 2.716536 5.616280 4.865088 6.968903 2.104651 6.622361 4.559097 7.807167 3.356353 7.652074 5.001688 6.069613 2.536223 4.940448 5.949638 7.402092 5.504648 8.762503 0.000000 2.286906 9.550231 1.016143 8.110410 5.919655 4.559522 6.619434 3.376973 6.679657 4.795213 7.564536 2.083834 7.650786 3.994797 8.436476 2.594985 8.469711 6.008164 6.670298 3.728578 6.213658 5.871164 7.818956 4.692216 9.268991 1.757565 0.000000 8.658761 3.703111 6.911950 1.014318 5.171722 5.780054 4.123401 5.599590 2.716418 6.909122 4.865020 6.584110 2.104554 7.732768 4.559014 7.586732 3.356312 5.016501 6.078965 4.960849 2.536108 7.336272 5.949596 8.674512 5.504533 6.464765 7.779908 0.000000 9.503759 2.286721 8.121217 1.016140 5.919574 6.601073 4.559389 6.685782 3.376897 7.511647 4.795156 7.641924 2.083833 8.375408 3.994658 8.428313 2.594939 6.017345 6.675644 6.256156 3.728482 7.750106 5.871084 9.189866 4.692026 7.818540 8.931644 1.757556 0.000000 0.987399 9.956915 3.674689 9.349597 6.246517 4.730927 6.977008 4.425649 7.583305 3.972726 7.407831 3.243962 8.508379 2.568719 8.345786 1.995144 8.842971 6.800413 6.590327 5.378774 7.558695 4.698640 7.248640 2.412269 8.876505 4.688119 3.246927 9.356058 10.080205 0.000000 9.974370 0.987396 9.415673 3.674535 6.246655 6.982597 4.730895 7.624031 4.425683 7.381474 3.972860 8.549892 3.244017 8.326842 2.568694 8.855803 1.995140 6.799375 6.586602 7.624711 5.378716 7.190948 4.698711 8.837862 2.412221 9.442658 10.143542 4.687917 3.246693 10.268439 0.000000 0.9351499 0.2111106 0.1955649 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= 190 191 191 191 191 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 8515 NPrTT= 43764 LenC2= 7547 LenP2D= 24877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.06D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 189 190 190 190 190 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.403483393458 -762.493909720873 -0.090426327415 -762.685798114702 -0.191888393829 -762.705348668361 -0.019550553659 -762.739016104826 -0.033667436466 -762.740885736875 -0.001869632049 -762.740931140293 -0.000045403418 -762.740958158861 -0.000027018567 -762.740959278793 -0.000001119932 -762.740787687307 0.000171591486 -762.740788194143 -0.000000506836 -762.740788141284 0.000000052859 -762.740788207676 -0.000000066392 -762.740788208760 -0.000000001084 -762.740788209166 -0.000000000405 -762.740788209170 -0.000000000005 -762.740788209185 -0.000000000014 -762.740788209 17 7.600808256840e+02 -4.025954318220e+03 1.380403802017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50709310e-02 8.93453100e-02 -2.58307835e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 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 -0.030051873 0.026371520 -0.013481815 0.030053788 0.026373226 -0.013501103 -0.000246391 -0.012952480 -0.002906857 0.000385189 -0.013141096 -0.002987144 0.009180822 -0.003425675 0.015609778 0.004577391 -0.000417411 0.006017108 -0.028651490 -0.003847931 0.021339543 0.004215970 -0.004010200 0.002110310 0.002139643 0.002451830 -0.000557933 0.000045731 -0.011838175 -0.002641167 0.006255543 -0.016684795 -0.007929823 -0.012546580 0.043601313 0.000847264 0.013660316 0.045434160 0.000487393 0.005489273 -0.002951201 0.002219490 -0.004299051 -0.004152402 0.001160547 0.016335505 -0.024307743 0.004748480 -0.016477061 -0.024535025 0.004799225 0.000101625 0.006144632 0.002736319 0.000100517 -0.006245138 -0.001009712 0.001578261 0.004948464 0.002655667 -0.001823249 0.004855351 0.002727862 0.003637998 -0.004665753 0.001715034 -0.003818387 -0.004557031 0.001805610 -0.005268225 -0.005352756 -0.004618311 0.005467023 -0.005311449 -0.004749712 0.000444908 0.002231312 0.000711310 -0.003215011 0.001024481 -0.001900052 -0.000421371 0.002232998 0.000683784 0.003177748 0.001073650 -0.001886002 -0.007286148 -0.009202935 -0.007115338 0.007257587 -0.009143741 -0.007089755 0.045434160 0.011894179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -762.760667236098 -762.760918363140 -0.000251127042 -762.760916824555 0.000001538585 -762.760919179098 -0.000002354544 -762.760770653573 0.000148525525 -762.760770913655 -0.000000260082 -762.760770966565 -0.000000052911 -762.760771137864 -0.000000171298 -762.760771145906 -0.000000008042 -762.760771146341 -0.000000000435 -762.760771146437 -0.000000000096 -762.760771146468 -0.000000000031 -762.760771146 12 7.589743228012e+02 -3.991860002807e+03 1.364112771613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785753 -18.785738 -13.992846 -13.992764 -9.947722 -9.947698 -9.937526 -9.937489 -9.895817 -9.895794 -9.895216 -9.895207 -9.889435 -9.885147 -9.884977 -9.882373 -9.882268 -0.959369 -0.959336 -0.825835 -0.825613 -0.758482 -0.746307 -0.694243 -0.657359 -0.652678 -0.647175 -0.603990 -0.560462 -0.554322 -0.530414 -0.519617 -0.481457 -0.480052 -0.466228 -0.461231 -0.448536 -0.433632 -0.405452 -0.391237 -0.379874 -0.379288 -0.379029 -0.369980 -0.354509 -0.351794 -0.343360 -0.330503 -0.320979 -0.302392 -0.296562 -0.291940 -0.290342 -0.280160 -0.279513 -0.254234 -0.251576 -0.194793 -0.187332 -0.154992 -0.150628 -0.021558 -0.009642 -0.008118 0.008356 0.033343 0.034225 0.079678 0.080920 0.086162 0.104609 0.109870 0.127406 0.131435 0.132693 0.137545 0.146458 0.152238 0.157840 0.163493 0.174864 0.176673 0.194968 0.199661 0.201483 0.225047 0.233537 0.238920 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41.530827 29.117384 29.117387 22.047076 22.047073 15.955985 15.956217 15.956217 15.956301 15.955142 15.957108 15.954888 15.955102 15.956046 15.954335 15.954312 15.955297 15.955276 2.568760 2.568736 1.886438 1.890420 1.533152 1.589411 1.596575 1.713457 1.664309 1.755588 1.652797 1.510177 1.447055 1.676756 1.624156 1.504927 1.501851 1.376023 1.388945 1.608659 1.523949 1.333039 1.431748 1.307071 1.272761 1.434141 1.344247 1.291948 1.269515 1.513000 1.859007 1.397155 1.862231 1.539905 1.768958 1.491647 1.686751 1.721584 1.239462 1.275896 1.433010 1.456547 1.593061 1.631194 1.471432 1.518210 1.564499 1.704853 1.486673 1.484043 1.319340 1.368659 1.363106 1.452355 1.509287 1.297430 1.479141 1.878600 1.362400 1.337112 1.574624 1.529674 1.347149 1.578034 1.577528 1.455571 1.583294 1.519927 1.169270 1.551039 1.791353 1.113526 1.082415 1.501546 1.236714 1.287971 1.378487 1.149044 1.163141 1.159465 1.336256 1.388984 1.838534 1.562533 1.490494 2.005912 1.724413 1.641395 2.067593 2.250677 2.041521 2.354572 1.946894 1.926348 1.878584 1.689193 1.850181 1.815491 2.424140 2.295158 2.126334 2.224017 1.932133 1.957363 2.068533 1.979555 1.942562 1.766374 2.275025 1.753440 1.950067 2.137057 2.058579 2.076275 1.914259 2.974792 3.462972 2.979055 2.232969 2.451467 2.155677 2.394871 2.631226 2.547347 2.557839 2.433501 2.412486 2.292072 2.344825 2.234501 2.657557 2.711492 3.169701 3.184739 2.973510 2.858762 2.990093 2.826551 3.006502 2.848349 2.928499 2.981097 3.045910 2.877378 3.021805 2.801665 2.957988 2.859265 2.906224 2.922800 2.610746 2.825551 2.606387 2.619779 2.672286 2.730272 2.709712 2.761632 2.870784 3.215018 3.519838 3.336452 5.048359 5.058463 57.413435 57.406089 57.414187 57.409194 57.409793 57.408783 57.400582 57.394678 57.381157 57.395956 57.397475 57.382329 57.385702 80.070914 80.070932 105.845166 105.844801 7.589743228012D+02 PT1926.400S 2017-07-12T11:38:10.000+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 29 30 31 O O N 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78575 -18.78574 -13.99285 -13.99276 -9.94772 -9.94770 -9.93753 -9.93749 -9.89582 -9.89579 -9.89522 -9.89521 -9.88943 -9.88515 -9.88498 -9.88237 -9.88227 -0.95937 -0.95934 -0.82584 -0.82561 -0.75848 -0.74631 -0.69424 -0.65736 -0.65268 -0.64717 -0.60399 -0.56046 -0.55432 -0.53041 -0.51962 -0.48146 -0.48005 -0.46623 -0.46123 -0.44854 -0.43363 -0.40545 -0.39124 -0.37987 -0.37929 -0.37903 -0.36998 -0.35451 -0.35179 -0.34336 -0.33050 -0.32098 -0.30239 -0.29656 -0.29194 -0.29034 -0.28016 -0.27951 -0.25423 -0.25158 -0.19479 -0.18733 -0.15499 -0.15063 -0.02156 -0.00964 -0.00812 0.00836 0.03334 0.03422 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-762.7607711 6.54E-9 6.334E-5 0.7776419,7.2504018,-8.0280437,-0.2457342,-0.0284552,6.5426436 C01 [X(C13H14N2O2)] -0.0010946 0.2470811 -0.4235601 @ 0.000083183 -0.000015066 0.000003740 -0.000062656 -0.000005166 -0.000010059 0.000101994 -0.000052757 -0.000011328 -0.000092371 -0.000057619 -0.000003898 0.000052702 -0.000065178 0.000047826 -0.000040076 0.000157190 0.000002831 -0.000048326 0.000096378 0.000023483 0.000050874 -0.000182025 0.000029928 0.000003665 -0.000185177 -0.000048999 -0.000075279 -0.000006049 -0.000112676 0.000139144 0.000006591 -0.000089104 -0.000067477 0.000173014 0.000036998 0.000013335 0.000189332 0.000067874 0.000093368 0.000029254 0.000052360 -0.000084839 0.000036294 0.000045293 -0.000045862 -0.000137226 -0.000037385 0.000026486 -0.000173668 -0.000024119 0.000007605 0.000023353 -0.000065897 -0.000020126 0.000032104 -0.000007254 -0.000020729 0.000026329 0.000002138 0.000003875 0.000031297 -0.000005054 0.000014854 0.000021997 0.000014385 -0.000016752 0.000010006 0.000024642 -0.000017664 0.000029962 -0.000001736 0.000008080 0.000027079 -0.000000315 -0.000030835 0.000000077 0.000010146 -0.000008799 -0.000007715 0.000001765 0.000026599 -0.000000564 0.000005331 0.000008136 -0.000010050 -0.000000183 -0.000021102 0.000006416 0.000024813 0.000018992 0.000001584 0.000024454 216.15129999999988 AuxInfo=1/0/N:10,11,14,15,5,8,9,6,7,12,13,16,17,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s1s12s14;s2s13s15;s5;s5;s8;s9;s10;s11;s14;s15;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000138746 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:10,11,14,15,5,8,9,6,7,12,13,16,17,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s1s12s14;s2s13s15;s5;s5;s8;s9;s10;s11;s14;s15;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12072.inp" -scrdir="/scratch/" chk=000138746-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 000138746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 16 16 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 15.9949146 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 0 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 (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| 0.000194 0.000064 0.076946 0.028669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.728068e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.0121231715 198 464 198 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:10,11,14,15,5,8,9,6,7,12,13,16,17,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s1s12s14;s2s13s15;s5;s5;s8;s9;s10;s11;s14;s15;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.576867 0.000000 2.690791 8.786730 0.000000 8.735106 2.690632 7.258914 0.000000 5.780329 5.780311 5.033812 5.033734 0.000000 4.249594 6.527974 3.767367 5.717212 1.531448 0.000000 6.528957 4.249438 5.738628 3.767260 1.531589 2.564772 0.000000 3.698737 7.039967 2.475285 5.757706 2.558766 1.416931 3.408470 0.000000 7.007957 3.698664 5.758177 2.475207 2.558771 3.390531 1.416963 3.723292 0.000000 3.773859 7.090560 4.241892 6.717703 2.560242 1.415521 3.414414 2.441013 4.458801 0.000000 7.124800 3.773854 6.770932 4.241852 2.560347 3.432184 1.415453 4.498951 2.441091 3.788212 0.000000 2.397777 8.000561 1.392779 6.768565 3.874988 2.476542 4.662390 1.418621 4.951729 2.849880 5.596067 0.000000 7.972242 2.397770 6.785384 1.392747 3.874903 4.648837 2.476405 4.962865 1.418523 5.552841 2.849875 6.059858 0.000000 2.496083 8.039931 3.719040 7.603460 3.862129 2.455131 4.655753 2.816064 5.522300 1.416434 5.026688 2.464810 6.549050 0.000000 8.070823 2.495957 7.665700 3.718964 3.862375 4.668892 2.455180 5.565236 2.816211 5.015214 1.416607 6.594789 2.464852 6.125214 0.000000 1.420128 8.445421 2.425648 7.620563 4.363331 2.832127 5.156251 2.438100 5.720071 2.443568 5.793877 1.426894 6.761671 1.404274 6.818188 0.000000 8.447393 1.420070 7.666881 2.425635 4.363385 5.156185 2.832038 5.750792 2.438160 5.763230 2.443570 6.788437 1.427008 6.792126 1.404171 7.238810 0.000000 6.222917 6.224361 5.052978 5.063738 1.107071 2.164458 2.165136 2.695141 2.705085 3.402978 3.396313 4.091805 4.098933 4.581524 4.577188 4.846464 4.847573 0.000000 6.252314 6.251105 5.842515 5.849070 1.106185 2.160153 2.159365 3.402934 3.408735 2.687776 2.678181 4.599992 4.603739 4.080525 4.073770 4.845046 4.843616 1.776464 0.000000 4.567877 6.932209 2.720892 5.280829 2.756857 2.178681 3.468051 1.097998 3.422269 3.435955 4.756443 2.171924 4.675338 3.914052 5.725109 3.432522 5.686735 2.494437 3.730917 0.000000 6.871640 4.567733 5.245128 2.720801 2.756816 3.435981 2.178736 3.394120 1.097938 4.707701 3.435990 4.632532 2.171779 5.666088 3.914142 5.630108 3.432526 2.512912 3.741465 2.796301 0.000000 4.668172 7.027158 5.337169 7.018451 2.768296 2.181041 3.485781 3.437389 4.740894 1.095454 3.491480 3.945315 5.740604 2.178415 4.740217 3.433192 5.713675 3.737492 2.495400 4.345712 5.178337 0.000000 7.088646 4.668110 7.083909 5.337130 2.768609 3.517594 2.181112 4.789614 3.437526 3.518998 1.095460 5.799603 3.945315 4.782541 2.178487 5.769856 3.433138 3.725933 2.478170 5.225720 4.345840 2.926918 0.000000 2.758742 8.655239 4.595986 8.473401 4.742931 3.450060 5.471252 3.914577 6.428449 2.184392 5.619289 3.457390 7.373771 1.098528 6.666209 2.171635 7.456552 5.536450 4.789698 5.012556 6.668228 2.509929 5.214381 0.000000 8.705373 2.758608 8.550933 4.595876 4.743257 5.491235 3.450147 6.479773 3.914727 5.617726 2.184619 7.433213 3.457432 6.680345 1.098532 7.498881 2.171530 5.529540 4.780168 6.732375 5.012651 5.178155 2.510072 7.073407 0.000000 3.703300 8.732868 1.014311 6.937968 5.171869 4.123513 5.809815 2.716535 5.616280 4.865088 6.968902 2.104651 6.622361 4.559098 7.807166 3.356353 7.652074 5.001686 6.069613 2.536223 4.940448 5.949637 7.402091 5.504648 8.762502 0.000000 2.286906 9.550230 1.016143 8.110409 5.919655 4.559522 6.619433 3.376973 6.679657 4.795213 7.564536 2.083834 7.650785 3.994797 8.436475 2.594985 8.469710 6.008163 6.670299 3.728579 6.213657 5.871164 7.818956 4.692216 9.268990 1.757565 0.000000 8.658762 3.703110 6.911950 1.014317 5.171722 5.780054 4.123401 5.599591 2.716418 6.909123 4.865020 6.584110 2.104554 7.732769 4.559013 7.586732 3.356312 5.016502 6.078966 4.960849 2.536108 7.336272 5.949595 8.674512 5.504533 6.464765 7.779908 0.000000 9.503759 2.286721 8.121217 1.016140 5.919574 6.601073 4.559390 6.685783 3.376898 7.511647 4.795156 7.641924 2.083833 8.375409 3.994658 8.428313 2.594939 6.017346 6.675645 6.256156 3.728482 7.750106 5.871083 9.189865 4.692026 7.818539 8.931644 1.757556 0.000000 0.987400 9.956914 3.674690 9.349598 6.246517 4.730927 6.977008 4.425650 7.583306 3.972726 7.407831 3.243963 8.508379 2.568718 8.345786 1.995145 8.842971 6.800413 6.590328 5.378775 7.558696 4.698639 7.248640 2.412270 8.876504 4.688119 3.246927 9.356058 10.080205 0.000000 9.974370 0.987396 9.415672 3.674535 6.246655 6.982597 4.730895 7.624031 4.425682 7.381474 3.972860 8.549892 3.244016 8.326842 2.568694 8.855802 1.995139 6.799374 6.586602 7.624710 5.378715 7.190947 4.698710 8.837861 2.412221 9.442657 10.143542 4.687916 3.246693 10.268439 0.000000 C13H14N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:10,11,14,15,5,8,9,6,7,12,13,16,17,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:31OONNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s6;s7;s3s8;s4s9;s10;s11;s1s12s14;s2s13s15;s5;s5;s8;s9;s10;s11;s14;s15;s3;s3;s4;s4;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9351498 0.2111106 0.1955649 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= 8515 NPrTT= 43764 LenC2= 7547 LenP2D= 24877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.06D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -762.449968206062 -762.529329268876 -0.079361062814 -762.708222937500 -0.178893668625 -762.723121973077 -0.014899035576 -762.758579574490 -0.035457601413 -762.760856336192 -0.002276761702 -762.760909968921 -0.000053632729 -762.760938926696 -0.000028957775 -762.760940302027 -0.000001375331 -762.760769137032 0.000171164995 -762.760769597334 -0.000000460302 -762.760769528176 0.000000069158 -762.760769612782 -0.000000084606 -762.760769614453 -0.000000001671 -762.760769614739 -0.000000000286 -762.760769614770 -0.000000000031 -762.760769614778 -0.000000000008 -762.760769615 17 7.589743821070e+02 -3.991860113052e+03 1.364112838159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023953. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.71D-15 1.04D-09 XBig12= 4.55D+02 1.18D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.71D-15 1.04D-09 XBig12= 9.43D+01 2.49D+00. 93 vectors produced by pass 2 Test12= 8.71D-15 1.04D-09 XBig12= 4.11D-01 6.43D-02. 93 vectors produced by pass 3 Test12= 8.71D-15 1.04D-09 XBig12= 1.49D-04 1.32D-03. 64 vectors produced by pass 4 Test12= 8.71D-15 1.04D-09 XBig12= 2.03D-08 1.42D-05. 8 vectors produced by pass 5 Test12= 8.71D-15 1.04D-09 XBig12= 2.72D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 8.71D-15 1.04D-09 XBig12= 9.75D-16 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.880 -1.061 180.174 -0.239 10.493 110.419 335.359 -3.044 401.660 -0.783 24.301 205.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1743S 2017-07-12T11:45:44.000+02:00 -18.78575 -18.78574 -13.99285 -13.99276 -9.94772 -9.94770 -9.93753 -9.93749 -9.89581 -9.89579 -9.89521 -9.89521 -9.88943 -9.88514 -9.88497 -9.88237 -9.88227 -0.95937 -0.95934 -0.82583 -0.82561 -0.75848 -0.74631 -0.69424 -0.65736 -0.65268 -0.64717 -0.60399 -0.56046 -0.55432 -0.53041 -0.51962 -0.48146 -0.48005 -0.46623 -0.46123 -0.44854 -0.43363 -0.40545 -0.39124 -0.37987 -0.37929 -0.37903 -0.36998 -0.35451 -0.35179 -0.34336 -0.33050 -0.32098 -0.30239 -0.29656 -0.29194 -0.29034 -0.28016 -0.27951 -0.25423 -0.25157 -0.19479 -0.18733 -0.15499 -0.15063 -0.02155 -0.00964 -0.00812 0.00836 0.03334 0.03423 0.07968 0.08092 0.08616 0.10461 0.10987 0.12741 0.13144 0.13269 0.13754 0.14646 0.15224 0.15784 0.16350 0.17487 0.17667 0.19497 0.19966 0.20148 0.22505 0.23354 0.23892 0.24132 0.24694 0.24915 0.27905 0.29812 0.30026 0.30158 0.30972 0.31022 0.32295 0.33901 0.34336 0.34817 0.35849 0.36109 0.36650 0.37856 0.39076 0.39207 0.39622 0.39673 0.40335 0.40786 0.41456 0.41786 0.42148 0.42203 0.42836 0.43915 0.43945 0.45318 0.46095 0.46688 0.49447 0.50575 0.50745 0.51331 0.52764 0.53457 0.54309 0.56001 0.56283 0.57575 0.61098 0.61398 0.64566 0.64815 0.66261 0.68483 0.69720 0.70421 0.70866 0.71924 0.72200 0.73313 0.73691 0.76191 0.79728 0.82006 0.82426 0.85452 0.88469 0.88566 0.90148 0.90631 0.93131 0.94183 0.95193 0.95661 0.99412 0.99597 1.01305 1.03405 1.04268 1.09143 1.09526 1.12126 1.12452 1.13976 1.15097 1.15695 1.19884 1.20102 1.21991 1.29513 1.30977 1.36093 1.43236 1.43883 1.47304 1.50275 1.74222 1.75240 22.25936 22.36379 22.54859 22.58084 22.60219 22.61242 22.65559 22.68066 22.68686 22.69980 22.73444 22.78454 22.81957 31.51055 31.51157 41.52662 41.53083 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O 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 -0.476538 -0.476522 -0.701586 -0.701578 -0.755170 0.579577 0.579220 -0.562179 -0.558485 -0.423209 -0.426659 0.356378 0.356594 -0.351635 -0.351860 0.114066 0.114313 0.206409 0.209779 0.212967 0.213045 0.220185 0.220005 0.207261 0.207300 0.299026 0.336795 0.299111 0.336760 0.358314 0.358315 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.118223 -0.118207 -0.065765 -0.065707 -0.338981 0.579577 0.579220 -0.349212 -0.345440 -0.203025 -0.206654 0.356378 0.356594 -0.144374 -0.144561 0.114066 0.114313 0.00000 -1.61570514e-03 2.59962738e-01 -4.15839703e-01 2.03880330e+02 -1.06091049e+00 1.80174250e+02 -2.38718041e-01 1.04929520e+01 1.10419239e+02 -22.2142 -11.1042 -0.0008 -0.0002 0.0007 3.9895 7.4807 29.4152 37.7854 1 2 3 4 5 6 7 8 9 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