Gaussian 09 GINC-KIMIK2064 CBGUSER 000033631 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,3,1,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21292.inp" -scrdir="/scratch/" chk=000033631.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 000033631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 29 12 4 10 24 5 6 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 11 25 26 12 27 28 1.3578 0.9811 1.2219 1.4616 1.4548 1.0197 1.5326 1.5327 1.0989 1.5279 1.0979 1.0943 1.5277 1.0969 1.0981 1.526 1.0959 1.0971 1.5261 1.097 1.0957 1.0959 1.097 1.5257 1.0939 1.0971 1.5088 1.0963 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 4 4 10 3 3 3 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 3 3 3 11 11 25 10 10 10 12 12 27 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 29 10 24 24 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 25 26 25 26 26 12 27 28 27 28 28 2 11 11 111.8813 110.7622 109.6378 109.7958 109.8636 109.8706 109.1773 111.1405 108.9602 107.778 111.3648 110.5116 112.3341 109.2419 105.7052 107.4834 111.3568 110.2417 110.1244 109.1657 109.0086 106.8262 111.6417 109.6863 109.4719 109.595 109.3964 106.9332 111.6317 109.4233 109.6347 109.4455 109.6493 106.9408 111.6614 109.6689 109.391 109.664 109.3936 106.9449 110.3439 112.1137 110.8201 105.7991 109.6038 108.0027 111.7596 110.065 109.94 108.1236 107.9057 108.9706 123.7412 110.0502 126.2086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 29 29 10 10 10 24 24 24 4 4 4 24 24 24 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 3 25 25 25 26 26 26 10 10 27 27 28 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 2 11 5 6 13 5 6 13 11 25 26 11 25 26 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 12 27 28 12 27 28 12 27 28 1 2 1 2 1 2 -0.0305 -179.9592 59.5705 -177.8603 -59.863 -179.1085 -56.5393 61.4581 178.7376 -63.6106 57.1481 57.5098 175.1616 -64.0797 176.8804 55.2675 -64.7639 55.0657 -66.5472 173.4214 -63.5535 174.8336 54.8022 -176.9001 61.7741 -55.8525 -55.0894 -176.4153 65.9581 64.2388 -57.0871 -174.7137 -54.7615 -176.4403 66.5203 67.5866 -54.0923 -171.1316 -177.0286 61.2925 -55.7468 54.8046 -66.4994 176.5101 176.7559 55.4519 -61.5386 -66.8934 171.8026 54.8121 54.3669 176.1342 -66.8693 176.0985 -62.1342 54.8623 -66.9587 54.8086 171.8051 -54.3895 -176.1597 66.8451 66.9016 -54.8686 -171.8637 -176.0866 62.1432 -54.8519 -179.3823 60.4609 -59.5834 59.14 -61.0168 178.9389 -57.0747 -177.2316 62.7242 178.8554 -1.0711 -59.8569 120.2166 57.8674 -122.0591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28269 LenC2= 5205 LenP2D= 17689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.51D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00215 0.00418 0.00446 0.00577 0.00591 0.00672 0.01906 0.02015 0.02235 0.02504 0.03719 0.03751 0.03958 0.04106 0.04335 0.04516 0.04632 0.04832 0.04890 0.04947 0.05220 0.05354 0.05552 0.05671 0.05680 0.06106 0.06641 0.07990 0.08099 0.08131 0.08155 0.08237 0.08462 0.08753 0.08914 0.09520 0.11914 0.12033 0.12188 0.12841 0.13293 0.14108 0.15305 0.16402 0.17885 0.21174 0.21669 0.22528 0.24205 0.24706 0.26648 0.28129 0.28284 0.29079 0.29134 0.29736 0.29877 0.30892 0.31472 0.33831 0.33899 0.33940 0.33967 0.34006 0.34017 0.34030 0.34046 0.34064 0.34133 0.34154 0.34173 0.34282 0.34407 0.35701 0.37479 0.40703 0.44523 0.49191 0.51459 0.92662 RFO step: Lambda=-1.80547630D-08. 1 2 3 0.00190915 0.00000271 0.00000000 0.00000179 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.65664 1.88222 2.36345 2.81051 2.79393 1.94984 2.92739 2.92302 2.12167 2.92529 2.09444 2.09186 2.92224 2.09825 2.09579 2.92394 2.09214 2.09790 2.92421 2.09711 2.09226 2.09268 2.09690 2.90748 2.08548 2.11289 2.85992 2.09351 2.09159 1.90227 2.02268 1.92199 1.93125 1.94427 1.90159 1.93902 1.92051 1.87777 1.87959 1.94434 1.88176 1.92767 1.92370 1.91600 1.86862 1.95176 1.91524 1.88786 1.91982 1.91809 1.86897 1.94373 1.91617 1.90996 1.92511 1.90569 1.86127 1.94094 1.90910 1.91754 1.90576 1.92531 1.86347 1.93803 1.92487 1.90455 1.92343 1.90491 1.86647 1.90971 1.90712 1.97674 1.89911 1.91322 1.85605 1.97016 1.90383 1.95052 1.89211 1.89315 1.84936 2.12387 1.93794 2.22126 -0.01890 3.10746 1.28493 -2.87631 -0.80837 -2.78974 -0.66780 1.40014 -3.10366 -1.02601 1.03945 0.97568 3.05333 -1.16440 3.09013 0.97728 -1.05891 0.97921 -1.13363 3.11337 -1.06392 3.10643 1.07024 -3.11598 1.03182 -1.00148 -0.97965 -3.11503 1.13485 1.06235 -1.07304 -3.10634 -0.97952 -3.11685 1.12911 1.10863 -1.02870 -3.06593 -3.12039 1.02547 -1.01176 0.97463 -1.13173 3.11127 3.10739 1.00103 -1.03915 -1.12226 3.05456 1.01438 0.95940 3.09673 -1.14107 3.09156 -1.05429 0.99109 -1.15174 0.98560 3.03098 -0.95401 -3.09218 1.14625 1.15431 -0.98386 -3.02862 -3.08616 1.05886 -0.98590 3.06527 0.96079 -1.07826 0.98268 -1.12181 3.12233 -1.04041 3.13829 1.09924 2.91072 -0.24716 -1.26130 1.86401 0.73932 -2.41856 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00010 -0.00001 0.00005 0.00001 0.00000 -0.00004 0.00004 0.00003 0.00000 0.00002 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00005 0.00017 0.00001 -0.00004 0.00013 -0.00003 0.00009 0.00000 -0.00001 0.00017 -0.00011 0.00008 -0.00010 -0.00003 0.00008 -0.00002 -0.00010 0.00000 0.00005 -0.00002 0.00003 0.00002 0.00006 -0.00008 -0.00005 0.00001 0.00002 -0.00006 0.00003 -0.00001 0.00002 0.00001 0.00008 -0.00001 -0.00005 0.00000 -0.00002 -0.00001 0.00004 0.00000 -0.00002 -0.00004 0.00003 -0.00001 -0.00003 0.00003 -0.00009 -0.00002 0.00005 0.00007 -0.00007 -0.00003 0.00010 -0.00012 -0.00005 0.00018 0.00010 -0.00018 0.00008 -0.00016 -0.00011 0.00011 0.00032 0.00032 0.00016 0.00037 0.00037 -0.00241 -0.00244 -0.00239 -0.00251 -0.00254 -0.00249 0.00012 0.00008 0.00017 -0.00015 -0.00018 -0.00010 -0.00009 -0.00013 -0.00004 0.00005 0.00011 0.00005 0.00020 0.00026 0.00020 0.00011 0.00017 0.00011 0.00014 0.00018 0.00019 0.00016 0.00021 0.00021 0.00017 0.00022 0.00022 -0.00018 -0.00023 -0.00019 -0.00018 -0.00023 -0.00019 -0.00025 -0.00029 -0.00025 -0.00013 -0.00015 -0.00018 -0.00021 -0.00023 -0.00026 -0.00019 -0.00022 -0.00024 0.00013 0.00012 0.00014 0.00017 0.00016 0.00018 0.00015 0.00014 0.00016 -0.00013 0.00009 -0.00018 -0.00014 0.00008 -0.00019 -0.00023 -0.00001 -0.00028 -0.00155 -0.00150 -0.00172 -0.00166 -0.00159 -0.00154 -0.00008 0.00002 0.00005 -0.00004 -0.00006 -0.00002 0.00002 -0.00004 0.00002 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00011 -0.00002 -0.00012 0.00002 0.00000 0.00005 0.00008 -0.00005 0.00007 -0.00002 -0.00001 0.00002 0.00000 -0.00006 0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00006 0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00005 0.00000 0.00004 -0.00005 -0.00002 0.00002 0.00005 -0.00005 -0.00001 0.00002 -0.00003 -0.00003 0.00009 -0.00005 0.00005 0.00000 -0.00011 -0.00021 -0.00017 0.00006 -0.00003 0.00000 -0.00068 -0.00061 -0.00060 -0.00079 -0.00072 -0.00072 -0.00008 -0.00008 -0.00010 0.00008 0.00009 0.00006 -0.00004 -0.00003 -0.00006 -0.00003 -0.00002 -0.00005 -0.00013 -0.00012 -0.00015 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00012 0.00013 0.00010 0.00010 0.00010 0.00007 0.00016 0.00016 0.00013 0.00007 0.00008 0.00009 0.00007 0.00008 0.00009 0.00010 0.00011 0.00012 -0.00010 -0.00009 -0.00009 -0.00011 -0.00010 -0.00010 -0.00006 -0.00005 -0.00005 0.00028 0.00025 0.00028 0.00021 0.00017 0.00020 0.00024 0.00020 0.00023 0.00010 0.00005 0.00017 0.00012 0.00014 0.00009 -0.00003 0.00000 -0.00004 -0.00005 -0.00001 -0.00001 0.00001 -0.00008 0.00006 -0.00001 0.00002 0.00002 0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00005 0.00005 0.00018 0.00001 -0.00001 0.00013 0.00000 0.00008 0.00011 -0.00003 0.00005 -0.00009 0.00008 -0.00006 0.00005 0.00002 0.00005 -0.00012 -0.00001 0.00007 -0.00002 -0.00002 0.00002 0.00006 -0.00006 -0.00004 0.00004 0.00000 -0.00006 0.00001 0.00000 0.00003 0.00002 0.00003 0.00000 -0.00006 0.00002 -0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00005 0.00008 -0.00009 0.00002 0.00000 0.00004 -0.00006 0.00003 0.00005 -0.00013 -0.00004 0.00015 0.00007 -0.00009 0.00002 -0.00011 -0.00010 -0.00001 0.00011 0.00014 0.00022 0.00034 0.00038 -0.00309 -0.00305 -0.00299 -0.00331 -0.00326 -0.00321 0.00003 0.00000 0.00006 -0.00006 -0.00009 -0.00004 -0.00013 -0.00016 -0.00010 0.00002 0.00010 0.00000 0.00007 0.00014 0.00005 0.00007 0.00015 0.00005 0.00011 0.00016 0.00015 0.00018 0.00023 0.00022 0.00019 0.00024 0.00024 -0.00006 -0.00010 -0.00009 -0.00009 -0.00013 -0.00012 -0.00009 -0.00013 -0.00012 -0.00006 -0.00008 -0.00009 -0.00014 -0.00015 -0.00017 -0.00009 -0.00011 -0.00013 0.00002 0.00003 0.00005 0.00005 0.00007 0.00008 0.00008 0.00009 0.00011 0.00015 0.00033 0.00010 0.00007 0.00025 0.00002 0.00001 0.00019 -0.00004 -0.00145 -0.00145 -0.00154 -0.00154 -0.00145 -0.00145 2.65661 1.88223 2.36341 2.81046 2.79392 1.94983 2.92741 2.92294 2.12172 2.92528 2.09446 2.09188 2.92227 2.09825 2.09581 2.92396 2.09215 2.09790 2.92421 2.09712 2.09227 2.09270 2.09691 2.90745 2.08552 2.11294 2.86010 2.09352 2.09158 1.90240 2.02268 1.92207 1.93136 1.94424 1.90164 1.93893 1.92059 1.87771 1.87964 1.94436 1.88181 1.92755 1.92369 1.91608 1.86860 1.95173 1.91526 1.88792 1.91977 1.91806 1.86901 1.94372 1.91611 1.90998 1.92511 1.90572 1.86129 1.94097 1.90910 1.91749 1.90578 1.92530 1.86349 1.93806 1.92486 1.90455 1.92340 1.90492 1.86647 1.90966 1.90720 1.97665 1.89912 1.91322 1.85609 1.97011 1.90386 1.95057 1.89198 1.89312 1.84951 2.12394 1.93784 2.22128 -0.01901 3.10735 1.28492 -2.87620 -0.80823 -2.78952 -0.66746 1.40051 -3.10674 -1.02906 1.03645 0.97238 3.05006 -1.16761 3.09016 0.97729 -1.05884 0.97915 -1.13373 3.11333 -1.06405 3.10626 1.07013 -3.11595 1.03192 -1.00148 -0.97957 -3.11489 1.13490 1.06242 -1.07289 -3.10629 -0.97941 -3.11669 1.12926 1.10880 -1.02847 -3.06570 -3.12020 1.02571 -1.01152 0.97457 -1.13183 3.11118 3.10730 1.00091 -1.03927 -1.12235 3.05443 1.01426 0.95934 3.09666 -1.14117 3.09143 -1.05444 0.99092 -1.15183 0.98549 3.03085 -0.95399 -3.09215 1.14630 1.15436 -0.98379 -3.02853 -3.08608 1.05895 -0.98579 3.06542 0.96112 -1.07816 0.98275 -1.12155 3.12235 -1.04040 3.13848 1.09920 2.90927 -0.24860 -1.26284 1.86247 0.73787 -2.42000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000007 0.008755 0.001909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.004740e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 29 12 4 10 24 5 6 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 11 25 26 12 27 28 1.4058 0.996 1.2507 1.4873 1.4785 1.0318 1.5491 1.5468 1.1227 1.548 1.1083 1.107 1.5464 1.1103 1.109 1.5473 1.1071 1.1102 1.5474 1.1097 1.1072 1.1074 1.1096 1.5386 1.1036 1.1181 1.5134 1.1078 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 12 4 4 10 3 3 3 5 5 6 4 4 4 7 7 14 4 4 4 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 3 3 3 11 11 25 10 10 10 12 12 27 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 29 10 24 24 5 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 11 25 26 25 26 26 12 27 28 27 28 28 2 11 11 108.9923 115.8908 110.1217 110.6523 111.3985 108.9532 111.0976 110.0373 107.5883 107.6925 111.4024 107.8167 110.4475 110.22 109.7789 107.0639 111.8274 109.7351 108.1664 109.9978 109.8987 107.0841 111.3673 109.7885 109.4329 110.3009 109.1881 106.6429 111.2076 109.3832 109.8672 109.1922 110.3123 106.7692 111.0409 110.287 109.1225 110.2043 109.1432 106.9411 109.4182 109.2699 113.2588 108.8108 109.6194 106.3438 112.8821 109.0814 111.7567 108.4099 108.4695 105.9602 121.6888 111.0357 127.2688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 29 29 10 10 10 24 24 24 4 4 4 24 24 24 3 3 3 6 6 6 13 13 13 3 3 3 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 3 3 3 25 25 25 26 26 26 10 10 27 27 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 12 12 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 2 11 5 6 13 5 6 13 11 25 26 11 25 26 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23 12 27 28 12 27 28 12 27 28 1 2 1 2 1 -1.0831 178.0441 73.621 -164.8004 -46.3165 -159.8406 -38.262 80.222 -177.8264 -58.7862 59.556 55.9026 174.9427 -66.7151 177.0511 55.9941 -60.6709 56.1047 -64.9523 178.3827 -60.9579 177.9851 61.3201 -178.5324 59.119 -57.3809 -56.1296 -178.4782 65.022 60.868 -61.4806 -177.9804 -56.1225 -178.5821 64.6933 63.5196 -58.94 -175.6646 -178.7853 58.7551 -57.9696 55.842 -64.8434 178.2627 178.0403 57.3549 -59.539 -64.3009 175.0136 58.1197 54.9695 177.4296 -65.3788 177.1335 -60.4064 56.7853 -65.9897 56.4705 173.6621 -54.6608 -177.1688 65.6752 66.1371 -56.371 -173.527 -176.8238 60.6681 -56.4879 175.6271 55.0491 -61.7797 56.3033 -64.2748 178.8964 -59.6111 179.8109 62.9821 166.7721 -14.1611 -72.2672 106.7996 42.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,3,1,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275864 0.000000 4.796844 4.269015 0.000000 6.061333 5.110820 1.461621 0.000000 6.407449 5.153748 2.451035 1.532624 0.000000 7.245723 6.553858 2.451168 1.532658 2.528306 0.000000 7.868799 6.436124 3.808819 2.527738 1.527869 2.952745 0.000000 8.564189 7.602079 3.808729 2.527545 2.952768 1.527745 2.525240 0.000000 8.811974 7.628965 4.287001 2.954680 2.526427 2.526231 1.526009 1.526078 0.000000 3.701316 2.829365 1.454811 2.400078 2.860505 3.753458 4.287287 4.927202 5.166027 0.000000 2.350498 2.438829 2.446929 3.753694 4.265606 4.896159 5.748975 6.230416 6.551287 1.525679 0.000000 1.357753 1.221906 3.789390 4.911851 5.179167 6.214905 6.599014 7.438436 7.616500 2.512190 1.508848 0.000000 6.234960 5.081824 2.097397 1.098875 2.156588 2.141270 2.787780 2.775545 3.333073 2.641534 4.045200 5.032481 0.000000 6.438854 5.427947 2.676467 2.175646 1.097874 2.834092 2.155298 3.385979 2.824858 3.180325 4.346597 5.321111 3.072239 0.000000 5.910123 4.378919 2.775999 2.195665 1.094258 3.492679 2.106395 3.927354 3.435566 2.592183 3.993569 4.616119 2.491420 1.767646 0.000000 7.331018 6.835593 2.722812 2.171543 3.480667 1.096918 3.941703 2.153503 3.467790 4.059913 5.029390 6.395917 2.456815 3.838240 4.334055 0.000000 7.325591 6.849339 2.675152 2.170942 2.823654 1.098104 3.374994 2.152364 2.815481 4.049104 5.005003 6.394245 3.057964 2.688355 3.846905 1.762501 0.000000 8.301382 6.773590 4.602070 3.474317 2.159538 3.938317 1.095938 3.469247 2.156741 4.910676 6.315637 7.033948 3.792405 2.446854 2.437331 4.973192 4.179828 0.000000 8.048317 6.438581 4.159395 2.818276 2.157695 3.378639 1.097135 2.820306 2.155097 4.475547 5.996274 6.729333 2.631758 3.057769 2.397546 4.188885 4.061591 1.762156 0.000000 8.766559 7.666019 4.158189 2.817117 3.378062 2.156897 2.820522 1.097046 2.155719 5.124633 6.484285 7.598786 2.616991 4.070135 4.168410 2.450040 3.055846 3.818062 2.673461 0.000000 9.397732 8.583898 4.601345 3.473590 3.938329 2.158610 3.469478 1.095720 2.157332 5.841834 7.048257 8.335932 3.776567 4.192127 4.960586 2.491823 2.446787 4.290933 3.817788 1.761996 0.000000 9.812453 8.511471 5.326091 3.939019 3.471239 3.471039 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2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 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 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0.01570 0.12076 0.21084 1.17419 0.81413 0.72739 0.62888 0.86614 0.90247 0.94165 0.08564 0.16408 0.21857 1.17461 0.81397 0.80973 0.20732 0.85837 0.85997 0.73984 0.09459 0.11549 0.16008 0.52432 0.28090 0.51509 0.26792 0.52275 0.26123 0.52017 0.29499 0.51525 0.26701 0.51995 0.27746 0.51889 0.28457 0.51905 0.28533 0.52009 0.27640 0.52031 0.27907 0.51849 0.28594 0.51497 0.25727 0.52072 0.24560 0.52050 0.28215 0.50802 0.22257 0.51181 0.25668 0.47890 0.14600 -0.0822 -1.1391 -0.4816 1.2395 -64.9206 -76.8839 -74.4214 2.4205 -1.3882 4.6027 7.1547 -4.8086 -2.3461 2.4205 -1.3882 4.6027 -112.5287 -7.9878 0.8534 6.2642 3.0871 4.8658 -7.1216 0.6556 -0.4793 -10.3268 -3296.1031 -511.2170 -164.8156 -89.8543 3.5137 6.5068 8.8770 4.0989 -4.5093 -810.1233 -694.7899 -115.6461 33.0977 -3.4004 -0.8637 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 0 154.10179999999997 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,3,1,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321167 0.000000 4.865857 4.358514 0.000000 6.215390 5.332148 1.487259 0.000000 6.776517 5.574827 2.508559 1.549110 0.000000 7.298349 6.726503 2.469593 1.546795 2.536595 0.000000 8.261079 6.915451 3.877958 2.558550 1.547995 2.973809 0.000000 8.697704 7.880427 3.855064 2.561752 2.980940 1.546382 2.551055 0.000000 9.108067 8.044080 4.359134 3.001014 2.556505 2.552860 1.547281 1.547427 0.000000 3.767914 2.914663 1.478486 2.513600 3.169692 3.822217 4.580144 5.058720 5.416255 0.000000 2.407106 2.479313 2.462858 3.839594 4.492960 4.911473 5.984585 6.307998 6.728693 1.538574 0.000000 1.405831 1.250686 3.823933 5.049132 5.513343 6.278330 6.963402 7.588371 7.904892 2.543306 1.513406 0.000000 6.409931 5.324521 2.162081 1.122738 2.170575 2.169949 2.782715 2.788554 3.350275 2.716267 4.167852 5.194173 0.000000 6.826304 5.855556 2.702886 2.163054 1.108330 2.788274 2.193321 3.376577 2.836470 3.513415 4.567405 5.665081 3.078598 0.000000 6.312690 4.829482 2.780111 2.196189 1.106964 3.504429 2.186636 3.990297 3.513457 2.887467 4.217435 4.975779 2.516308 1.781515 0.000000 7.231977 6.892631 2.710127 2.187540 3.502292 1.110347 3.983982 2.190561 3.515422 4.011159 4.943665 6.333318 2.507947 3.797002 4.354050 0.000000 7.357787 6.984052 2.671067 2.166159 2.793898 1.109046 3.375624 2.188313 2.834140 4.126568 4.991246 6.429212 3.081753 2.586531 3.803492 1.785042 0.000000 8.791990 7.328302 4.686534 3.515694 2.186872 3.977228 1.107115 3.513483 2.192817 5.259765 6.605070 7.477841 3.793238 2.523087 2.514475 5.030439 4.198353 0.000000 8.422723 6.915161 4.215796 2.837047 2.184550 3.392433 1.110161 2.835945 2.180750 4.716975 6.220133 7.081846 2.599370 3.104998 2.505452 4.225279 4.064645 1.778254 0.000000 8.873251 7.924792 4.195967 2.842333 3.402365 2.182182 2.837111 1.109745 2.180623 5.206077 6.548402 7.727141 2.608607 4.068101 4.237208 2.504088 3.100401 3.847595 2.671013 0.000000 9.481171 8.835171 4.651144 3.517652 3.981999 2.186511 3.513479 1.107175 2.193136 5.959703 7.097595 8.450495 3.800052 4.195451 5.034226 2.524335 2.513026 4.358507 3.848087 1.779427 0.000000 10.140226 8.974277 5.413531 4.002193 3.517825 3.513946 2.192850 2.191920 1.107396 6.412256 7.774029 8.906916 4.163112 3.852038 4.355199 4.357262 3.848592 2.540210 2.499450 2.497543 2.540985 0.000000 9.244970 8.333884 4.553250 3.418352 2.835947 2.834901 2.179507 2.179904 1.109634 5.710024 6.872453 8.107652 4.048177 2.665750 3.837237 3.843625 2.665354 2.500248 3.092272 3.092148 2.499023 1.781497 0.000000 4.921758 4.815328 1.031811 2.081443 3.382027 2.519973 4.607974 4.016829 4.828095 2.080058 2.647239 4.090346 2.595624 3.539836 3.772872 2.332719 2.714968 5.504792 4.902010 4.325701 4.643472 5.860343 5.016568 0.000000 4.104702 2.742364 2.116782 2.764308 2.841979 4.228301 4.247204 5.283895 5.325798 1.103588 2.163355 2.753891 2.995314 3.175150 2.226047 4.659398 4.484030 4.731149 4.410365 5.460632 6.264035 6.283625 5.594315 2.981674 0.000000 4.009728 2.951171 2.177525 2.838050 3.662635 4.141593 4.860123 5.236022 5.722673 1.118095 2.184624 2.798201 2.578088 4.259931 3.329841 4.172555 4.689645 5.616671 4.741095 5.145565 6.165396 6.625803 6.202558 2.533687 1.778340 0.000000 2.755608 3.093218 2.662853 4.068015 4.512876 5.010877 6.056434 6.438652 6.734773 2.170011 1.107837 2.139320 4.649766 4.316342 4.311849 5.161844 4.847984 6.577066 6.476552 6.853712 7.166918 7.817775 6.699340 2.914706 2.515975 3.097019 0.000000 2.529562 3.245213 2.756969 4.173503 5.117203 4.996886 6.554476 6.461867 7.111324 2.203340 1.106824 2.139342 4.450168 5.207780 5.011710 4.786950 5.091201 7.289296 6.761867 6.670215 7.143477 8.155929 7.269421 2.503297 3.099505 2.566026 1.768244 0.000000 0.996029 2.390184 5.712313 6.996607 7.466025 8.161467 8.922273 9.516214 9.866009 4.497302 3.272453 1.969728 7.119016 7.554328 6.893108 8.123814 8.258490 9.397116 9.029140 9.645436 10.342045 10.874735 10.033528 5.834004 4.689526 4.632700 3.628027 3.480150 0.000000 2.7359488 0.3007484 0.2800995 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 5671 NPrTT= 28269 LenC2= 5164 LenP2D= 17484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.77D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.281506854086 -557.400631211778 -0.119124357692 -557.520200440456 -0.119569228678 -556.535785273860 0.984415166596 -557.506878985010 -0.971093711150 -557.625157762955 -0.118278777945 -557.625952939193 -0.000795176238 -557.626176550070 -0.000223610877 -557.626193483245 -0.000016933175 -557.626306254206 -0.000112770960 -557.626305739124 0.000000515081 -557.626306565404 -0.000000826279 -557.626306607987 -0.000000042583 -557.626306635709 -0.000000027723 -557.626306636503 -0.000000000794 -557.626306636534 -0.000000000030 -557.626306636541 -0.000000000007 -557.626306637 17 5.556594729016e+02 -2.745553178327e+03 9.101159747900e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23541870e-02 -4.48164401e-01 -1.89462968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021591386 -0.020298202 0.010779049 -0.001360672 0.042369316 -0.018129367 -0.001590122 0.000915152 0.012378174 0.006527290 -0.003123282 0.011815047 0.006745659 0.007753564 -0.003436714 0.002161945 0.000643569 0.000543562 0.004224647 0.000335803 0.001693174 0.003415959 -0.002055649 -0.001120348 0.004630362 0.002231433 -0.000677055 -0.018003309 -0.003015952 0.005489276 0.001371201 0.003060596 -0.004981174 0.022996427 -0.025907871 0.008262856 0.003580294 0.006730574 -0.014506720 -0.002277075 -0.004726802 0.005642075 -0.008219716 0.001316943 -0.000904913 -0.003121017 -0.007136525 -0.003834571 -0.003364932 -0.000230332 0.006415228 0.000454049 0.006895610 0.002824675 0.000154645 0.002260782 -0.007749304 0.000921884 0.001442987 -0.008097263 0.005602582 -0.005208174 0.000389991 0.007363767 0.002792201 -0.001140523 0.000476606 -0.001385222 0.007945699 -0.001707811 -0.011294585 -0.001879633 0.005503953 0.003775412 0.000815185 -0.003178901 0.007665858 -0.011624694 0.000723403 -0.005101305 0.004560293 -0.003128949 -0.008422558 0.000972660 -0.009310783 0.007716662 -0.002444667 0.042369316 0.008899906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.638683413757 -557.638748079048 -0.000064665291 -557.638748173315 -0.000000094267 -557.638748154141 0.000000019174 -557.638748531728 -0.000000377587 -557.638748580578 -0.000000048850 -557.638748580809 -0.000000000231 -557.638748580844 -0.000000000035 -557.638748580835 0.000000000009 -557.638748581 9 5.548324849026e+02 -2.715741554135e+03 8.957182924428e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 402653184 MDV= 331333501 LenX= 331333501 LenY= 331309344 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.811233 -18.769061 -13.977586 -10.040538 -9.921498 -9.920253 -9.917692 -9.888962 -9.888532 -9.886110 -9.885829 -9.881478 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13238 0.85936 0.95547 0.88981 0.98790 1.19554 1.25716 0.20448 0.42885 0.50577 1.13255 0.85916 0.97805 0.85210 1.30731 1.04786 1.01861 0.45460 0.23110 0.35498 1.15938 0.83092 0.82955 0.81687 0.89591 0.92459 1.21686 0.08893 0.10969 0.46162 1.17440 0.81414 0.73136 0.54133 0.80145 0.87446 0.89859 -0.03943 0.03017 0.16150 1.17430 0.81420 0.72499 0.61514 0.87637 0.88246 0.89860 0.11717 0.12647 0.18386 1.17430 0.81419 0.72211 0.64082 0.86258 0.87903 0.91660 0.09884 0.15057 0.19761 1.17430 0.81426 0.72229 0.62785 0.85356 0.88890 0.91016 0.06462 0.14731 0.19250 1.17430 0.81426 0.72323 0.62259 0.87197 0.88227 0.89834 0.11799 0.11190 0.17897 1.17431 0.81428 0.72374 0.62147 0.89179 0.85992 0.89982 0.14335 0.07364 0.18298 1.17431 0.81429 0.73013 0.63103 0.80734 0.90897 0.91829 0.02702 0.14757 0.19879 1.17423 0.81417 0.72742 0.63752 0.85352 0.90797 0.93244 0.08092 0.16352 0.20310 1.17472 0.81396 0.81165 0.24522 0.85496 0.83392 0.72032 0.09666 0.09493 0.16797 0.51420 0.31105 0.51091 0.28343 0.51662 0.28286 0.51468 0.30472 0.51112 0.27844 0.51482 0.28584 0.51322 0.29546 0.51347 0.29383 0.51505 0.28624 0.51519 0.28789 0.51324 0.29568 0.50770 0.25330 0.51515 0.25236 0.51197 0.29345 0.50182 0.22773 0.50677 0.25738 0.47344 0.15169 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.416733 -0.236308 -0.334306 0.012028 -0.413564 -0.456622 -0.395762 -0.395827 -0.385318 -0.357748 -0.494805 0.185693 0.174745 0.205658 0.200515 0.180599 0.210439 0.199345 0.191322 0.192699 0.198709 0.196924 0.191088 0.238995 0.232489 0.194581 0.270449 0.235849 0.374867 0.00000 2.25135788e-01 -5.84104399e-01 -1.46209513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5722 -1.4846 -0.3716 1.6339 -67.4363 -76.7560 -74.8962 3.3604 -1.3544 3.1228 5.5932 -3.7265 -1.8667 3.3604 -1.3544 3.1228 -92.3804 -7.1794 1.3827 11.8196 -4.4108 4.1367 -5.6800 0.9546 1.0122 -9.2194 -3586.1605 -504.6980 -171.1334 -74.9993 -5.5845 -39.0789 0.9558 -9.1462 -8.8397 -881.7291 -742.9652 -117.2214 31.7138 -6.1733 -15.2462 0 -557.6387486 4.608E-9 1.73E-5 4.1583824,-2.7705605,-1.3878219,2.4983951,-1.0069672,2.3216904 C01 [X(C9H17N1O2)] 0.2251358 -0.5841044 -0.1462095 @ 0.000044888 0.000046684 -0.000009230 0.000009825 0.000040626 0.000002484 -0.000015234 0.000019581 -0.000029450 0.000026450 -0.000017207 0.000004957 0.000010328 -0.000005720 0.000000282 -0.000034726 -0.000011963 -0.000009818 0.000011444 -0.000005959 -0.000002232 0.000010798 0.000004975 -0.000010684 -0.000006645 -0.000023779 -0.000002140 -0.000003148 -0.000009559 0.000007321 0.000051145 -0.000021732 0.000010368 -0.000078186 -0.000013360 0.000016206 -0.000006602 0.000011623 -0.000009921 0.000005132 -0.000007422 0.000010354 -0.000007411 -0.000004501 0.000004080 -0.000005538 -0.000002347 -0.000014289 -0.000001883 -0.000008978 -0.000001785 0.000007485 -0.000009594 0.000012331 0.000004167 -0.000003791 0.000003504 -0.000004910 -0.000005340 -0.000009062 -0.000005122 -0.000018669 -0.000006771 0.000008866 -0.000013235 -0.000004873 0.000004242 -0.000017793 0.000001310 -0.000004534 -0.000001733 0.000021925 0.000006863 0.000015531 0.000016474 -0.000002494 0.000024572 -0.000005734 -0.000009660 0.000010221 0.000000051 -0.000007108 0.000009757 -0.000004180 -0.000008432 0.000019112 0.000008522 154.10179999999997 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,3,1,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000033631 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,3,1,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14661.inp" -scrdir="/scratch/" chk=000033631-Freq.chk nprocshared=4 mem=7GB #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 000033631 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000230 0.000061 0.086498 0.025579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.169825e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 707.5519946291 154 356 154 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,3,1,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321168 0.000000 4.865858 4.358514 0.000000 6.215390 5.332147 1.487258 0.000000 6.776518 5.574826 2.508559 1.549110 0.000000 7.298350 6.726502 2.469593 1.546794 2.536594 0.000000 8.261079 6.915451 3.877958 2.558550 1.547995 2.973809 0.000000 8.697705 7.880427 3.855064 2.561753 2.980940 1.546383 2.551055 0.000000 9.108068 8.044080 4.359134 3.001014 2.556505 2.552860 1.547281 1.547427 0.000000 3.767914 2.914662 1.478487 2.513601 3.169692 3.822217 4.580145 5.058720 5.416256 0.000000 2.407106 2.479313 2.462859 3.839595 4.492961 4.911474 5.984585 6.307999 6.728694 1.538575 0.000000 1.405832 1.250686 3.823933 5.049131 5.513343 6.278329 6.963401 7.588371 7.904892 2.543305 1.513405 0.000000 6.409932 5.324521 2.162080 1.122738 2.170575 2.169949 2.782715 2.788554 3.350275 2.716268 4.167852 5.194173 0.000000 6.826304 5.855556 2.702886 2.163054 1.108330 2.788274 2.193321 3.376578 2.836470 3.513415 4.567405 5.665081 3.078598 0.000000 6.312690 4.829482 2.780111 2.196190 1.106965 3.504429 2.186636 3.990297 3.513458 2.887468 4.217436 4.975779 2.516308 1.781514 0.000000 7.231977 6.892631 2.710127 2.187539 3.502291 1.110347 3.983981 2.190560 3.515421 4.011160 4.943666 6.333318 2.507946 3.797002 4.354050 0.000000 7.357788 6.984052 2.671067 2.166160 2.793898 1.109046 3.375624 2.188313 2.834140 4.126568 4.991247 6.429211 3.081753 2.586532 3.803493 1.785042 0.000000 8.791990 7.328301 4.686534 3.515694 2.186872 3.977228 1.107114 3.513484 2.192816 5.259765 6.605070 7.477841 3.793238 2.523087 2.514475 5.030439 4.198353 0.000000 8.422723 6.915161 4.215796 2.837047 2.184550 3.392433 1.110161 2.835945 2.180750 4.716975 6.220134 7.081846 2.599370 3.104998 2.505452 4.225279 4.064645 1.778254 0.000000 8.873251 7.924791 4.195966 2.842333 3.402365 2.182181 2.837112 1.109744 2.180623 5.206077 6.548402 7.727140 2.608606 4.068101 4.237208 2.504087 3.100400 3.847595 2.671012 0.000000 9.481171 8.835170 4.651143 3.517651 3.981998 2.186511 3.513479 1.107174 2.193136 5.959702 7.097595 8.450494 3.800051 4.195451 5.034225 2.524334 2.513025 4.358506 3.848087 1.779427 0.000000 10.140227 8.974277 5.413531 4.002194 3.517825 3.513946 2.192850 2.191921 1.107396 6.412257 7.774030 8.906916 4.163112 3.852038 4.355200 4.357262 3.848592 2.540210 2.499450 2.497543 2.540985 0.000000 9.244970 8.333884 4.553250 3.418352 2.835946 2.834901 2.179506 2.179904 1.109634 5.710024 6.872454 8.107651 4.048177 2.665750 3.837236 3.843625 2.665354 2.500248 3.092272 3.092148 2.499022 1.781497 0.000000 4.921759 4.815328 1.031811 2.081442 3.382027 2.519973 4.607974 4.016829 4.828095 2.080059 2.647240 4.090346 2.595624 3.539836 3.772873 2.332719 2.714968 5.504792 4.902010 4.325700 4.643471 5.860343 5.016568 0.000000 4.104702 2.742363 2.116783 2.764309 2.841979 4.228302 4.247204 5.283896 5.325799 1.103588 2.163355 2.753890 2.995315 3.175149 2.226048 4.659398 4.484031 4.731149 4.410365 5.460632 6.264035 6.283626 5.594315 2.981675 0.000000 4.009728 2.951171 2.177525 2.838050 3.662636 4.141592 4.860124 5.236022 5.722674 1.118095 2.184624 2.798201 2.578088 4.259931 3.329841 4.172555 4.689646 5.616671 4.741095 5.145565 6.165395 6.625803 6.202558 2.533687 1.778340 0.000000 2.755608 3.093218 2.662854 4.068015 4.512877 5.010878 6.056435 6.438653 6.734774 2.170011 1.107837 2.139319 4.649766 4.316342 4.311850 5.161845 4.847985 6.577066 6.476552 6.853712 7.166918 7.817776 6.699340 2.914707 2.515975 3.097020 0.000000 2.529562 3.245214 2.756970 4.173503 5.117203 4.996886 6.554476 6.461868 7.111324 2.203340 1.106824 2.139342 4.450168 5.207780 5.011710 4.786950 5.091201 7.289296 6.761867 6.670215 7.143477 8.155930 7.269420 2.503297 3.099505 2.566027 1.768244 0.000000 0.996029 2.390184 5.712313 6.996607 7.466025 8.161467 8.922273 9.516214 9.866010 4.497302 3.272453 1.969729 7.119016 7.554328 6.893108 8.123815 8.258490 9.397116 9.029140 9.645436 10.342045 10.874735 10.033528 5.834005 4.689525 4.632701 3.628027 3.480150 0.000000 C9H17NO2 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 0 154.10179999999997 AuxInfo=1/0/N:9,7,8,5,6,11,10,4,12,3,1,2/E:(2,3)(4,5)/CRV:9.3,12.1/rA:29OO1NCCCCCCCCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s7s8;s3;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s3;s10;s10;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7359483 0.3007484 0.2800995 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= 5671 NPrTT= 28269 LenC2= 5164 LenP2D= 17484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.77D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.311018445367 -557.420779218946 -0.109760773579 -557.508209468359 -0.087430249413 -556.699068821626 0.809140646733 -557.553511907570 -0.854443085944 -557.634869233762 -0.081357326192 -557.638242059069 -0.003372825308 -557.638692159724 -0.000450100654 -557.638724631510 -0.000032471786 -557.638726032833 -0.000001401323 -557.638801591845 -0.000075559012 -557.638801602910 -0.000000011065 -557.638801681145 -0.000000078235 -557.638801743072 -0.000000061927 -557.638801750733 -0.000000007660 -557.638801750888 -0.000000000155 -557.638801750911 -0.000000000023 -557.638801750908 0.000000000003 -557.638801751 18 5.548322708477e+02 -2.715741223483e+03 8.957181562550e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098423. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.11D+02 4.72D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 3.46D+01 1.23D+00. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 1.30D-01 6.65D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 8.45D-05 9.01D-04. 41 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 5.25D-09 5.87D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 2.22D-13 4.21D-08. 1 vectors produced by pass 6 Test12= 5.59D-15 1.11D-09 XBig12= 1.52D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 393 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.599 -1.204 103.421 -0.418 3.511 84.411 177.840 -5.237 183.731 -1.404 16.864 149.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1116.500S Tue May 2 14:48:11 2017 -18.81123 -18.76906 -13.97758 -10.04054 -9.92150 -9.92026 -9.91769 -9.88897 -9.88854 -9.88612 -9.88584 -9.88149 -1.01725 -0.93731 -0.82326 -0.74173 -0.70806 -0.66352 -0.65017 -0.59321 -0.54700 -0.53181 -0.52306 -0.48876 -0.45165 -0.44135 -0.42478 -0.41059 -0.40566 -0.39306 -0.38509 -0.37837 -0.36922 -0.35170 -0.33445 -0.32780 -0.32285 -0.31584 -0.31111 -0.29538 -0.29305 -0.27761 -0.27197 -0.26195 -0.25385 -0.23517 -0.16860 -0.05244 0.03754 0.06593 0.09110 0.09426 0.10341 0.10614 0.11493 0.12041 0.13317 0.13628 0.14237 0.14730 0.15946 0.16579 0.17591 0.18508 0.18689 0.19221 0.19684 0.19942 0.20561 0.20960 0.21682 0.22165 0.22802 0.23602 0.24283 0.25547 0.25956 0.28199 0.29381 0.30013 0.30462 0.31706 0.32475 0.34290 0.35195 0.35454 0.36438 0.37426 0.38407 0.39242 0.41020 0.42677 0.43406 0.44959 0.46467 0.47582 0.48812 0.49184 0.51008 0.51865 0.53383 0.55127 0.60777 0.62157 0.64393 0.68440 0.69900 0.72180 0.76344 0.78746 0.79820 0.81086 0.82774 0.85518 0.87951 0.89519 0.93546 0.94680 0.96264 0.96682 0.98754 1.00260 1.02222 1.05179 1.07278 1.08708 1.10127 1.11500 1.12549 1.15035 1.15808 1.18374 1.20535 1.22234 1.25711 1.30097 1.36597 1.42035 1.46444 1.55645 1.60220 1.68754 22.38203 22.47377 22.55692 22.60084 22.60878 22.64343 22.66768 22.67846 22.69528 31.55249 41.44937 41.52346 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O N C C C C C C C C C H H H H H H H H H H H H H H H H H -0.416733 -0.236301 -0.334291 0.011852 -0.413658 -0.456457 -0.395613 -0.395794 -0.385481 -0.357716 -0.494822 0.185684 0.174802 0.205686 0.200548 0.180570 0.210414 0.199319 0.191291 0.192707 0.198703 0.196953 0.191134 0.238979 0.232479 0.194568 0.270453 0.235857 0.374868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.041865 -0.236301 -0.095313 0.186654 -0.007424 -0.065473 -0.005003 -0.004383 0.002606 0.069331 0.011488 0.185684 0.00000 -2.09239768e-01 -5.94020750e-01 1.28901084e-01 1.38599361e+02 -1.20358536e+00 1.03420902e+02 -4.18268242e-01 3.51095749e+00 8.44107403e+01 -22.8834 -0.0006 -0.0004 0.0002 4.9135 13.6736 23.3159 40.9104 63.0309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0402 40.6756 62.8175 79.7394 119.2051 151.4914 214.4977 219.7119 229.3774 325.7504 359.5546 415.8100 441.6341 459.0542 484.4902 513.5132 545.9947 598.3992 645.0302 685.3936 780.9128 787.1772 797.8668 842.6984 867.1146 882.3697 892.3620 920.9626 964.7097 1025.3980 1037.8467 1050.4460 1052.7887 1063.6553 1078.5820 1109.6754 1114.3868 1143.8773 1150.0401 1167.1534 1204.7646 1239.8728 1245.1196 1251.7819 1258.1654 1270.3411 1300.7359 1309.5448 1323.7639 1334.6969 1340.8480 1342.3173 1344.2182 1366.4250 1394.2722 1441.4226 1460.5662 1462.4890 1463.5000 1469.6993 1471.0692 1478.6943 1493.7832 1667.6080 2826.9727 2877.9879 2958.2248 2966.3956 2968.4216 2969.3422 2980.1487 2995.9358 3017.4490 3028.7093 3030.6212 3037.3121 3041.3293 3046.8619 3062.8327 3400.3107 3512.2382 6.8669 3.9728 3.8992 2.0239 2.9678 3.0544 4.0144 2.0656 3.4721 1.7827 3.3883 3.3923 3.1581 1.8616 2.8871 1.9685 2.1174 3.7862 1.3832 1.4206 2.0508 1.5635 1.3289 2.2225 2.7064 2.1253 1.5473 1.8852 2.3662 2.9213 2.5151 1.7478 1.2327 1.5334 1.9763 1.6229 2.5114 2.6339 3.1138 1.2308 1.5541 1.3455 1.4799 1.2799 1.2552 1.1375 1.2277 1.3407 1.4646 1.3710 1.4867 1.5248 1.5894 1.5119 1.6380 1.0840 1.1199 1.0912 1.0931 1.2057 1.0839 1.0962 1.0838 8.2273 1.0806 1.0723 1.0598 1.0630 1.0598 1.0666 1.0611 1.0603 1.0990 1.0963 1.0983 1.1015 1.0942 1.1030 1.0932 1.0737 1.0639 0.0018 0.0039 0.0091 0.0076 0.0248 0.0413 0.1088 0.0587 0.1076 0.1115 0.2581 0.3456 0.3629 0.2311 0.3993 0.3058 0.3719 0.7988 0.3391 0.3932 0.7368 0.5708 0.4984 0.9299 1.1989 0.9749 0.7259 0.9421 1.2975 1.8097 1.5961 1.1363 0.8050 1.0221 1.3546 1.1775 1.8375 2.0305 2.4264 0.9878 1.3290 1.2187 1.3518 1.1817 1.1707 1.0816 1.2238 1.3546 1.5121 1.4389 1.5749 1.6187 1.6920 1.6632 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