Gaussian 09 GINC-KIMIK2026 CBGUSER 000228817 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,11,8,9,4,10,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s9;s8s10;s7;s1s2s6;s10;s4;s4;s6;s8;s9;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20333.inp" -scrdir="/scratch/" chk=000228817.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228817 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 12 12 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 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 0 0 2 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 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 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 13 29 13 6 24 25 5 6 15 16 7 8 13 17 9 12 11 18 10 19 11 14 20 21 22 23 26 27 28 1.3709 0.9948 1.2076 1.4823 1.0179 1.0149 1.5032 1.5451 1.1121 1.1088 1.4107 1.4028 1.5292 1.127 1.4016 1.4963 1.3946 1.0921 1.4026 1.088 1.4028 1.4944 1.0874 1.0985 1.0989 1.099 1.0992 1.0997 1.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 6 6 24 5 5 5 6 6 15 4 4 7 3 3 3 4 4 13 5 5 9 5 5 11 7 7 10 9 9 11 8 8 10 7 7 7 21 21 22 1 1 2 10 10 10 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 29 24 25 25 6 15 16 15 16 16 7 8 8 4 13 17 13 17 17 9 12 12 11 18 18 10 19 19 11 14 14 10 20 20 21 22 23 22 23 23 2 6 6 26 27 28 27 28 28 112.9411 111.6071 111.0314 108.0197 111.5648 110.1902 110.426 109.8918 109.5576 105.0077 121.8733 118.8339 119.2928 114.7407 105.8295 108.4123 108.9802 109.9166 108.7581 119.4882 121.2674 119.2444 120.9894 119.613 119.397 120.9097 119.6608 119.4295 119.3998 119.8411 120.7588 119.9194 119.7993 120.2813 112.4989 111.4044 111.3605 106.7908 106.7403 107.7569 120.5975 109.5953 129.8001 111.3863 111.0886 112.7826 107.2231 107.0288 107.0349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 24 24 24 25 25 25 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 3 3 4 4 17 17 5 5 12 12 5 5 5 9 9 9 5 5 18 18 7 7 19 19 9 9 14 14 9 9 9 11 11 11 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 13 13 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 14 2 6 4 13 17 4 13 17 7 8 7 8 7 8 3 13 17 3 13 17 3 13 17 9 12 9 12 11 18 11 18 1 2 1 2 1 2 10 19 10 19 21 22 23 21 22 23 10 20 10 20 11 14 11 14 8 20 8 20 26 27 28 26 27 28 -1.1072 179.7693 53.3553 -66.8354 176.6345 -67.2258 172.5835 56.0534 -86.1907 93.7647 151.4557 -28.5888 35.9016 -144.1429 173.7287 -67.8401 51.2585 -63.7465 54.6848 173.7833 51.1375 169.5687 -71.3327 -179.741 0.2515 0.3038 -179.7037 179.769 -0.5092 -0.2743 179.4474 -112.7983 68.1836 123.3161 -55.702 3.4977 -175.5203 -0.1408 179.987 179.8666 -0.0056 -179.4994 -59.6186 60.7154 0.4931 120.3739 -119.2921 0.0762 -179.9957 -179.6462 0.2819 -0.0578 -179.8729 179.8147 -0.0005 0.091 -179.8367 179.9044 -0.0233 -56.2715 63.19 -176.6429 123.9159 -116.6226 3.5444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 174 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= 6555 NPrTT= 33235 LenC2= 6137 LenP2D= 20833. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.55D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00313 0.00428 0.00724 0.00797 0.00836 0.01390 0.01485 0.01533 0.01612 0.02001 0.02040 0.02058 0.02062 0.02099 0.02108 0.02121 0.03746 0.04182 0.04598 0.05043 0.05438 0.06321 0.07113 0.07181 0.07209 0.07229 0.09378 0.13264 0.14713 0.15898 0.15990 0.16000 0.16000 0.16000 0.16001 0.16002 0.16013 0.16036 0.16067 0.16482 0.17124 0.17594 0.21212 0.22419 0.23354 0.24374 0.24653 0.25006 0.25039 0.25152 0.25747 0.26619 0.29638 0.31356 0.31987 0.32255 0.32485 0.32757 0.32874 0.33728 0.33779 0.33801 0.33823 0.33923 0.34334 0.34456 0.34717 0.35097 0.35606 0.41464 0.41526 0.44094 0.44911 0.45159 0.45239 0.46298 0.48369 0.48756 0.54409 0.90037 RFO step: Lambda=-7.55719848D-07. 1 2 3 0.00186610 0.00000278 0.00000000 0.00001263 0.00001246 0.00001246 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 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 2.63152 1.88369 2.36647 2.77871 1.93715 1.93325 2.87415 2.98745 2.09133 2.09186 2.70154 2.67722 2.88383 2.08326 2.67413 2.87449 2.66832 2.07411 2.68142 2.07578 2.67459 2.87151 2.07257 2.08497 2.09275 2.09067 2.09080 2.09134 2.08575 1.91087 1.98277 2.00079 1.98289 2.00829 1.92395 1.93935 1.86249 1.84938 1.87357 2.12755 2.08462 2.07084 1.99003 1.86812 1.90734 1.89955 1.90911 1.88680 2.07574 2.12030 2.08707 2.12210 2.07506 2.08602 2.13907 2.07123 2.07288 2.05682 2.10686 2.11950 2.10179 2.09186 2.08952 1.93554 1.94965 1.95490 1.87640 1.87523 1.86807 2.14120 1.96209 2.17974 1.94463 1.94295 1.94444 1.86805 1.88078 1.87948 0.03647 -3.08641 1.21092 -0.89070 -2.92999 -1.10939 3.07218 1.03288 -1.47077 1.65025 2.70554 -0.45662 0.63065 -2.53151 -3.13243 -1.04851 1.00945 -0.99227 1.09166 -3.13357 1.00063 3.08456 -1.14067 3.11853 -0.03662 -0.00265 3.12539 -3.11697 0.02837 0.00472 -3.13313 -2.25567 0.90513 1.86914 -1.25325 -0.20287 2.95793 -0.00214 3.13772 -3.13045 0.00942 3.13447 -1.05589 1.03960 -0.02076 2.07207 -2.11563 -0.00199 -3.13743 3.13584 0.00039 0.00485 -3.13862 -3.13502 0.00471 -0.00275 3.13270 3.14073 -0.00700 -1.00477 1.07911 -3.10582 2.13489 -2.06442 0.03383 -0.00046 0.00000 0.00019 0.00007 -0.00009 -0.00008 -0.00001 -0.00015 -0.00001 -0.00002 -0.00004 -0.00003 -0.00005 0.00007 -0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00005 -0.00008 -0.00001 -0.00004 -0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00003 0.00003 -0.00003 0.00004 0.00000 -0.00022 0.00007 0.00005 0.00009 0.00008 -0.00005 -0.00003 0.00004 -0.00002 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00007 0.00015 -0.00008 0.00000 0.00000 0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00053 0.00002 0.00009 0.00015 -0.00025 -0.00027 -0.00009 -0.00053 0.00000 -0.00005 -0.00006 -0.00004 -0.00031 0.00014 -0.00004 -0.00004 -0.00003 -0.00007 -0.00008 -0.00011 -0.00012 -0.00003 -0.00008 -0.00008 -0.00011 -0.00007 -0.00008 -0.00008 -0.00009 -0.00009 0.00012 0.00033 0.00010 -0.00080 0.00029 0.00015 0.00023 0.00022 -0.00006 -0.00011 0.00013 -0.00003 0.00033 -0.00019 -0.00023 0.00024 -0.00015 -0.00003 0.00006 -0.00005 0.00000 -0.00001 0.00002 -0.00001 -0.00008 0.00012 -0.00004 0.00007 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00011 -0.00006 0.00004 -0.00007 -0.00009 0.00007 -0.00029 0.00052 -0.00023 0.00000 -0.00005 0.00017 0.00000 -0.00007 -0.00006 -0.00104 -0.00097 -0.00229 -0.00267 -0.00242 -0.00322 -0.00360 -0.00336 0.00014 -0.00029 0.00018 -0.00025 -0.00003 -0.00046 -0.00133 -0.00118 -0.00115 -0.00131 -0.00115 -0.00113 -0.00117 -0.00102 -0.00099 -0.00041 -0.00002 0.00001 0.00040 0.00026 0.00026 -0.00015 -0.00015 -0.00018 -0.00011 -0.00061 -0.00054 -0.00055 -0.00049 0.00009 0.00020 -0.00029 -0.00018 0.00025 0.00018 0.00026 0.00064 0.00058 0.00065 0.00020 0.00000 0.00019 0.00000 -0.00005 0.00012 -0.00016 0.00000 -0.00009 0.00010 -0.00026 -0.00006 -0.00006 -0.00010 -0.00009 0.00011 0.00007 0.00008 -0.00056 -0.00003 0.00024 -0.00002 0.00004 0.00004 0.00001 0.00008 -0.00002 -0.00003 -0.00002 -0.00005 0.00007 0.00011 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00008 0.00000 -0.00003 -0.00002 -0.00005 -0.00001 -0.00002 -0.00003 -0.00002 0.00025 0.00013 0.00039 0.00055 -0.00011 0.00008 -0.00008 0.00039 -0.00005 -0.00024 0.00000 0.00003 -0.00003 -0.00012 0.00035 -0.00029 0.00023 -0.00032 0.00019 0.00000 0.00004 -0.00004 0.00004 0.00001 -0.00005 -0.00001 0.00004 -0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00003 0.00000 0.00003 0.00008 0.00004 -0.00006 -0.00010 0.00000 -0.00007 0.00028 -0.00021 -0.00002 0.00002 0.00012 -0.00002 -0.00008 -0.00003 0.00084 0.00058 0.00515 0.00469 0.00442 0.00379 0.00332 0.00306 0.00118 0.00130 0.00068 0.00080 0.00097 0.00110 -0.00067 -0.00014 0.00004 -0.00034 0.00019 0.00037 -0.00046 0.00007 0.00025 -0.00015 0.00004 -0.00028 -0.00009 0.00005 0.00017 0.00017 0.00030 -0.00113 -0.00140 -0.00134 -0.00161 -0.00119 -0.00146 0.00018 0.00016 0.00000 -0.00002 0.00106 0.00105 0.00114 0.00125 0.00124 0.00132 0.00004 0.00001 -0.00008 -0.00012 0.00003 -0.00010 0.00005 -0.00008 -0.00014 -0.00010 -0.00001 0.00002 -0.00146 -0.00148 -0.00142 -0.00159 -0.00161 -0.00155 -0.00110 -0.00001 0.00034 0.00013 -0.00021 -0.00024 -0.00008 -0.00044 -0.00003 -0.00008 -0.00008 -0.00009 -0.00024 0.00025 -0.00005 -0.00004 -0.00004 -0.00006 -0.00010 -0.00015 -0.00020 -0.00003 -0.00011 -0.00010 -0.00016 -0.00008 -0.00010 -0.00011 -0.00010 0.00016 0.00031 0.00079 0.00075 -0.00091 0.00038 0.00007 0.00062 0.00017 -0.00030 -0.00010 0.00015 -0.00005 0.00021 0.00017 -0.00052 0.00048 -0.00047 0.00016 0.00006 -0.00001 -0.00004 0.00003 0.00003 -0.00006 -0.00008 0.00015 -0.00007 0.00009 -0.00008 -0.00001 -0.00003 0.00002 0.00001 0.00013 0.00001 0.00008 -0.00013 -0.00018 0.00008 -0.00036 0.00080 -0.00044 -0.00001 -0.00003 0.00029 -0.00003 -0.00015 -0.00009 -0.00019 -0.00039 0.00284 0.00199 0.00198 0.00059 -0.00026 -0.00027 0.00131 0.00101 0.00085 0.00055 0.00094 0.00064 -0.00200 -0.00131 -0.00111 -0.00165 -0.00096 -0.00076 -0.00163 -0.00095 -0.00074 -0.00056 0.00002 -0.00026 0.00031 0.00031 0.00044 0.00001 0.00014 -0.00131 -0.00152 -0.00195 -0.00216 -0.00175 -0.00195 0.00027 0.00036 -0.00029 -0.00020 0.00131 0.00124 0.00140 0.00188 0.00181 0.00198 0.00024 0.00000 0.00011 -0.00013 -0.00002 0.00002 -0.00011 -0.00007 -0.00024 0.00000 -0.00027 -0.00004 -0.00152 -0.00158 -0.00151 -0.00148 -0.00154 -0.00147 2.63042 1.88368 2.36681 2.77884 1.93694 1.93301 2.87407 2.98700 2.09130 2.09178 2.70147 2.67712 2.88359 2.08352 2.67408 2.87446 2.66828 2.07405 2.68132 2.07562 2.67439 2.87148 2.07245 2.08487 2.09259 2.09059 2.09071 2.09123 2.08565 1.91103 1.98308 2.00158 1.98364 2.00738 1.92433 1.93943 1.86311 1.84955 1.87327 2.12745 2.08477 2.07078 1.99024 1.86828 1.90682 1.90003 1.90864 1.88697 2.07579 2.12029 2.08703 2.12213 2.07508 2.08596 2.13899 2.07139 2.07281 2.05690 2.10678 2.11949 2.10176 2.09188 2.08953 1.93568 1.94966 1.95498 1.87627 1.87505 1.86815 2.14084 1.96289 2.17930 1.94461 1.94292 1.94473 1.86803 1.88063 1.87939 0.03628 -3.08680 1.21376 -0.88870 -2.92801 -1.10880 3.07192 1.03261 -1.46946 1.65126 2.70640 -0.45607 0.63159 -2.53087 -3.13443 -1.04982 1.00834 -0.99391 1.09070 -3.13433 0.99900 3.08361 -1.14141 3.11797 -0.03660 -0.00291 3.12571 -3.11667 0.02880 0.00473 -3.13298 -2.25698 0.90361 1.86719 -1.25541 -0.20461 2.95597 -0.00187 3.13808 -3.13074 0.00921 3.13578 -1.05465 1.04100 -0.01888 2.07388 -2.11365 -0.00175 -3.13743 3.13594 0.00026 0.00483 -3.13860 -3.13513 0.00463 -0.00299 3.13270 3.14046 -0.00704 -1.00628 1.07754 -3.10733 2.13341 -2.06596 0.03236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000459 0.000057 0.008076 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.213487e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 14 14 14 13 29 13 6 24 25 5 6 15 16 7 8 13 17 9 12 11 18 10 19 11 14 20 21 22 23 26 27 28 1.3925 0.9968 1.2523 1.4704 1.0251 1.023 1.5209 1.5809 1.1067 1.107 1.4296 1.4167 1.5261 1.1024 1.4151 1.5211 1.412 1.0976 1.4189 1.0985 1.4153 1.5195 1.0968 1.1033 1.1074 1.1063 1.1064 1.1067 1.1037 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 13 6 6 24 5 5 5 6 6 15 4 4 7 3 3 3 4 4 13 5 5 9 5 5 11 7 7 10 9 9 11 8 8 10 7 7 7 21 21 22 1 1 2 10 10 10 26 26 27 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 29 24 25 25 6 15 16 15 16 16 7 8 8 4 13 17 13 17 17 9 12 12 11 18 18 10 19 19 11 14 14 10 20 20 21 22 23 22 23 23 2 6 6 26 27 28 27 28 28 109.4846 113.6043 114.6369 113.6113 115.0664 110.2344 111.1168 106.7129 105.9617 107.3475 121.8996 119.4399 118.6503 114.0202 107.0351 109.2826 108.836 109.3842 108.1058 118.9309 121.4841 119.5806 121.5875 118.8919 119.5202 122.5597 118.673 118.7672 117.8471 120.7144 121.4385 120.4237 119.8547 119.7207 110.8984 111.7067 112.0076 107.51 107.4429 107.0326 122.6816 112.4192 124.8897 111.4188 111.3226 111.4084 107.0315 107.7607 107.6862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 29 29 24 24 24 25 25 25 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 3 3 4 4 17 17 5 5 12 12 5 5 5 9 9 9 5 5 18 18 7 7 19 19 9 9 14 14 9 9 9 11 11 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 9 9 9 9 12 12 12 12 12 12 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 14 2 6 4 13 17 4 13 17 7 8 7 8 7 8 3 13 17 3 13 17 3 13 17 9 12 9 12 11 18 11 18 1 2 1 2 1 2 10 19 10 19 21 22 23 21 22 23 10 20 10 20 11 14 11 14 8 20 8 20 26 27 28 26 27 2.0898 -176.838 69.3804 -51.0332 -167.8762 -63.5635 176.0229 59.1799 -84.269 94.5521 155.0162 -26.1627 36.1338 -145.045 -179.4752 -60.075 57.837 -56.8527 62.5474 -179.5406 57.3322 176.7323 -65.3557 178.6783 -2.098 -0.1518 179.0719 -178.5893 1.6255 0.2703 -179.515 -129.2403 51.8599 107.0938 -71.806 -11.6234 169.4768 -0.1227 179.7782 -179.3614 0.5395 179.5918 -60.4981 59.5647 -1.1895 118.7207 -121.2166 -0.1138 -179.7616 179.6701 0.0223 0.2776 -179.8296 -179.6232 0.2696 -0.1576 179.4907 179.9504 -0.4013 -57.569 61.8286 -177.9504 122.3199 -118.2825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:14,12,11,8,9,4,10,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s9;s8s10;s7;s1s2s6;s10;s4;s4;s6;s8;s9;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.241162 0.000000 3.294970 3.039124 0.000000 3.476125 3.055231 2.549830 0.000000 3.601621 3.618289 3.859495 1.503217 0.000000 2.371493 2.482099 1.482275 1.545135 2.520817 0.000000 4.322430 4.865710 4.644505 2.547417 1.410717 3.346873 0.000000 3.759317 3.465333 4.718520 2.502270 1.402777 3.369943 2.427833 0.000000 5.045640 5.739302 5.954239 3.822378 2.429242 4.576064 1.401604 2.787000 0.000000 5.165907 5.647175 6.546030 4.319294 2.816611 5.097986 2.439539 2.421681 1.402569 0.000000 4.576834 4.617239 6.011758 3.796132 2.434594 4.594825 2.811278 1.394605 2.422178 1.402843 0.000000 4.906013 5.624044 4.531196 2.981098 2.533790 3.544062 1.496265 3.810467 2.500478 3.799302 4.307303 0.000000 1.370889 1.207568 2.402550 2.502584 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4.654850 3.415754 5.396687 3.898698 2.152863 3.411457 2.165407 1.087449 5.394748 4.955480 2.737280 4.681412 5.461458 5.620202 2.471108 4.309090 0.000000 5.715131 6.630374 5.544870 4.070072 3.456556 4.573827 2.168746 4.596521 2.609684 4.011077 4.822297 1.098503 5.658389 4.962573 5.072254 3.727422 3.922250 5.567476 2.336350 5.889739 0.000000 5.526625 5.892455 4.504755 2.948159 2.857839 3.759046 2.155586 4.177615 3.236463 4.452935 4.826106 1.098908 5.058586 5.690460 3.826633 2.257550 3.472875 4.946140 3.464002 5.893887 1.764015 0.000000 4.338598 5.302927 3.889328 2.965630 2.864361 3.027774 2.155099 4.178944 3.229709 4.446519 4.822705 1.098984 4.237274 5.680627 4.066851 2.715767 2.266871 4.947038 3.453396 5.889449 1.763498 1.775388 0.000000 3.810555 2.896162 1.017860 2.747426 4.169398 2.084307 5.149641 4.859271 6.453871 6.920602 6.224488 5.175032 2.671474 8.398767 2.636488 2.972364 2.992842 4.561696 7.276453 6.900507 6.235767 5.018148 4.680349 0.000000 4.093907 4.013789 1.014914 2.837841 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0.46881 0.00193 0.00400 0.01764 0.03152 -0.06394 0.00683 -0.01983 0.02531 0.00525 -0.00351 -0.01206 0.00818 0.00535 0.00392 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85939 0.95361 0.87438 1.25050 1.08054 1.13192 0.50060 0.28749 0.33553 1.13245 0.85922 0.97362 0.82847 1.03470 1.19387 1.18472 0.35204 0.31698 0.34003 1.15937 0.83102 0.84211 0.78505 0.99776 0.97003 1.09888 0.29348 0.19527 0.36342 1.17424 0.81408 0.71896 0.71464 0.87630 0.92471 0.88773 0.12394 0.24403 0.14590 1.17432 0.81389 0.75118 0.39992 0.88663 0.90261 0.82413 -0.13176 -0.09523 0.07955 1.17438 0.81407 0.73525 0.58683 0.81714 0.84017 0.93129 0.05264 0.11907 0.15305 1.17436 0.81384 0.75578 0.38260 0.91208 0.88195 0.80621 -0.10882 -0.04720 0.10429 1.17436 0.81397 0.75375 0.53471 0.91960 0.90367 0.80818 0.14959 0.09949 0.24515 1.17434 0.81392 0.74878 0.55948 0.91231 0.90487 0.82171 0.20422 0.18651 0.25379 1.17438 0.81401 0.75961 0.35834 0.89378 0.89956 0.80150 -0.10082 -0.17732 0.08750 1.17435 0.81402 0.75076 0.54060 0.90808 0.91209 0.81290 0.12752 0.21903 0.21622 1.17415 0.81425 0.72329 0.72952 0.93513 0.89389 0.92092 0.27075 0.17319 0.22251 1.17463 0.81382 0.81524 0.20577 0.72616 0.93265 0.79134 0.16160 0.11653 0.06907 1.17416 0.81429 0.72440 0.72268 0.89371 0.92778 0.92846 0.16522 0.24177 0.23433 0.50934 0.25026 0.51264 0.27372 0.50516 0.23323 0.51788 0.22545 0.52140 0.23713 0.52081 0.24092 0.51410 0.24783 0.51215 0.25970 0.51358 0.25587 0.50613 0.22236 0.50959 0.22105 0.51135 0.26026 0.51076 0.25880 0.51407 0.26030 0.47288 0.15406 1.5376 1.6349 0.1703 2.2508 -85.7944 -73.5860 -85.3014 -5.6585 4.1097 -3.6334 -4.2338 7.9746 -3.7408 -5.6585 4.1097 -3.6334 32.8902 -12.4891 -11.5735 -13.5711 7.4711 -9.0753 -8.8165 -9.7941 9.5063 22.6044 -2896.7904 -903.5486 -380.9142 15.7872 110.3908 43.8405 -61.6724 36.8050 -43.0377 -585.5469 -542.8041 -196.1401 -56.2647 -28.2102 36.2108 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,11,8,9,4,10,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s9;s8s10;s7;s1s2s6;s10;s4;s4;s6;s8;s9;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321774 0.000000 3.480392 2.897172 0.000000 3.408873 3.148300 2.560050 0.000000 3.441204 3.751668 3.921278 1.520936 0.000000 2.426717 2.466436 1.470429 1.580889 2.617216 0.000000 4.087459 4.970309 4.758193 2.579719 1.429595 3.443309 0.000000 3.640728 3.671739 4.767262 2.537421 1.416724 3.491174 2.448059 0.000000 4.768694 5.850947 6.073205 3.861684 2.450203 4.684676 1.415090 2.793421 0.000000 4.934795 5.819125 6.669194 4.391038 2.870842 5.245619 2.485387 2.453767 1.418947 0.000000 4.407569 4.818060 6.088720 3.849565 2.469121 4.731403 2.842252 1.412017 2.427502 1.415332 0.000000 4.713765 5.710376 4.693197 3.028105 2.574672 3.633936 1.521117 3.857784 2.538000 3.863529 4.362814 0.000000 1.392539 1.252283 2.409520 2.527030 3.063680 1.526057 4.069784 3.342824 5.017717 5.213770 4.465807 4.667114 0.000000 6.136473 7.147441 8.157482 5.910531 4.390294 6.716856 3.871305 3.855386 2.554397 1.519538 2.560399 5.088046 6.580741 0.000000 3.877287 2.898175 2.758445 1.106683 2.168478 2.174904 3.450653 2.657225 4.597139 4.872740 4.055806 4.051889 2.742072 6.366598 0.000000 4.296261 4.119141 2.750088 1.106964 2.179846 2.164960 2.769759 3.394232 4.148845 4.923010 4.599083 2.705119 3.455873 6.418040 1.783441 0.000000 2.423106 3.309310 2.109052 2.207125 2.858010 1.102416 3.223034 3.911587 4.428095 5.192688 4.958795 3.117467 2.142389 6.598045 3.088645 2.521704 0.000000 3.721837 3.104621 4.634586 2.719186 2.171255 3.558433 3.440680 1.097571 3.890974 3.443736 2.173869 4.741656 3.160186 4.732553 2.410314 3.683150 4.233642 0.000000 5.546981 6.832226 6.834737 4.743901 3.441274 5.482128 2.168115 3.891862 1.098453 2.172606 3.421764 2.716891 5.913464 2.745277 5.560916 4.868281 5.057273 4.989407 0.000000 4.977739 5.184268 6.845713 4.713963 3.456503 5.541300 3.938936 2.176807 3.427171 2.178344 1.096755 5.459526 5.050866 2.773066 4.735832 5.531593 5.861071 2.498793 4.334638 0.000000 5.470604 6.695639 5.722334 4.117102 3.484884 4.659346 2.174495 4.622525 2.620979 4.039651 4.847933 1.103318 5.612850 5.006465 5.129721 3.788580 4.021791 5.598877 2.330045 5.924081 0.000000 5.405733 6.030051 4.685853 3.027815 2.911631 3.868889 2.187758 4.233793 3.271562 4.516435 4.884879 1.107436 5.096173 5.768607 3.921056 2.347471 3.542310 5.003771 3.479914 5.959775 1.782967 0.000000 4.181669 5.341582 4.056435 2.991025 2.909691 3.094725 2.190665 4.242796 3.288512 4.536125 4.901792 1.106335 4.196980 5.791921 4.089314 2.710074 2.335151 5.012475 3.500341 5.980394 1.781313 1.779930 0.000000 3.862562 2.600060 1.025098 2.895646 4.291280 2.102407 5.338041 4.907027 6.613667 7.046574 6.282046 5.458790 2.589773 8.537525 2.683818 3.209597 2.985999 4.545830 7.465475 6.920656 6.527008 5.386948 4.938947 0.000000 4.320880 3.894114 1.023030 2.864941 4.280823 2.112565 4.933255 5.312343 6.318744 7.076417 6.624262 4.579493 3.345890 8.574130 3.156561 2.638048 2.463302 5.285303 6.984456 7.459094 5.573932 4.389484 3.930921 1.713911 0.000000 7.034551 7.985602 8.760709 6.402576 4.900337 7.353502 4.216131 4.511949 2.866176 2.181980 3.306688 5.266474 7.391899 1.106406 6.867869 6.756542 7.212560 5.419679 2.778949 3.561939 5.042178 5.825119 6.108146 9.164508 9.076428 0.000000 6.138581 7.463636 8.452814 6.390590 4.897770 6.986320 4.232969 4.493940 2.892830 2.180990 3.282869 5.301486 6.797637 1.106689 6.961426 6.906586 6.721186 5.395453 2.831650 3.526525 5.086592 6.125683 5.879930 8.913347 8.883142 1.779374 0.000000 6.472483 7.282658 8.630756 6.397852 4.909891 7.208771 4.663960 4.075549 3.472318 2.179815 2.666974 5.999004 6.886185 1.103733 6.698038 7.014491 7.215485 4.759242 3.816059 2.418058 6.023176 6.638313 6.671696 8.901817 9.131746 1.785324 1.784705 0.000000 0.996807 2.404216 4.236357 4.170922 4.087798 3.292860 4.803543 3.962350 5.302558 5.224683 4.573211 5.587905 1.964381 6.293859 4.469122 5.141218 3.410594 3.892124 6.107991 4.938230 6.307152 6.302402 5.125159 4.446721 5.150448 7.274745 6.266081 6.478696 0.000000 1.1541881 0.4223733 0.3585594 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= 167 168 168 168 168 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 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= 6555 NPrTT= 33235 LenC2= 6121 LenP2D= 20702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.95D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.215174322962 -632.264675358275 -0.049501035312 -632.464018163116 -0.199342804841 -631.686789064633 0.777229098483 -632.463674853005 -0.776885788372 -632.550035559380 -0.086360706375 -632.550757994900 -0.000722435520 -632.550922995009 -0.000165000109 -632.550945431378 -0.000022436369 -632.550948905949 -0.000003474571 -632.550936036875 0.000012869074 -632.550936269726 -0.000000232851 -632.550936241654 0.000000028072 -632.550936352469 -0.000000110814 -632.550936363590 -0.000000011121 -632.550936364128 -0.000000000538 -632.550936364187 -0.000000000060 -632.550936364196 -0.000000000009 -632.550936364 18 6.300933403393e+02 -3.257928074926e+03 1.104037852836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.04954321e-01 6.43215153e-01 6.69878164e-02 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007600530 -0.001125437 0.028629486 -0.023637600 -0.033003380 -0.056540859 0.003413142 -0.000778621 0.001889732 0.000297768 0.007038430 -0.010625125 -0.002615656 -0.001366067 -0.008045590 -0.005715536 0.005215253 0.005890111 0.003763673 0.003714037 0.004338813 -0.005176510 -0.004919067 -0.003786011 -0.002408071 -0.001021942 -0.000975772 0.006080532 -0.005216419 -0.000385929 0.001873915 -0.003826246 -0.000122405 -0.001557233 0.009342540 0.003230766 0.020542693 0.031278686 0.043268008 0.010726311 -0.004442758 0.002188437 -0.001326789 -0.001418244 0.004574406 -0.002358288 0.000194393 0.003970930 -0.007040550 -0.007123744 -0.012614965 -0.002665185 -0.000548005 -0.002329084 0.003982569 0.003588675 0.002983236 0.002615596 -0.005151034 -0.001572329 0.003515716 -0.000373829 0.001252581 -0.002845050 0.004154021 -0.003030389 -0.004669242 0.001747559 0.002312394 -0.005570103 -0.007662289 -0.007630579 -0.000502190 0.012350376 0.005369482 0.003849211 0.003018707 -0.000687445 0.001784674 -0.000048716 0.004622275 -0.000770635 -0.003678663 -0.002099737 -0.001187694 0.000061785 -0.004074439 0.056540859 0.011074560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -632.560824829187 -632.561435825350 -0.000610996163 -632.561435138652 0.000000686698 -632.561437287744 -0.000002149092 -632.561439415195 -0.000002127451 -632.561491729598 -0.000052314403 -632.561491986499 -0.000000256902 -632.561491935960 0.000000050539 -632.561492063345 -0.000000127385 -632.561492069309 -0.000000005964 -632.561492069786 -0.000000000477 -632.561492069829 -0.000000000043 -632.561492069837 -0.000000000008 -632.561492070 13 6.294144728614e+02 -3.239018128350e+03 1.095016618089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813055 -18.767844 -13.981704 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1.415091 2.356152 2.381866 1.166203 1.288175 1.649457 2.305168 1.436739 1.432698 1.568655 1.205955 1.185072 1.526215 1.151960 1.089119 1.253373 1.647029 1.143380 1.415678 1.239470 1.116846 1.099798 1.087455 1.483226 1.447617 1.369364 0.952872 1.375782 1.694619 1.352934 1.253496 1.289492 1.043413 1.337320 1.503029 1.477493 1.529157 1.647210 1.395562 1.570935 1.781904 1.693719 1.289095 1.897747 1.861714 1.656699 1.715323 2.176683 2.441366 1.984451 1.828320 1.955632 1.713747 1.830574 2.247768 1.917816 2.032921 2.498319 1.788049 2.420900 1.977971 2.137513 2.105549 2.034090 1.840550 1.984852 2.416432 2.562369 2.574975 3.389484 2.281691 2.167825 2.361902 1.956794 2.321421 2.420255 2.514676 2.415231 2.865141 2.822183 2.548532 2.631813 3.139254 2.980598 2.888710 2.842162 2.781103 2.815507 3.061772 2.765850 3.054499 2.875792 2.576715 2.747189 2.965510 2.815283 2.751506 2.659803 2.716214 2.750486 2.871777 2.713784 2.869546 2.736931 2.778244 2.961828 2.946357 3.209326 4.797344 5.178391 57.412954 57.405197 57.415771 57.408082 57.396048 57.394917 57.394034 57.392244 57.390099 57.395454 57.385281 80.073116 105.853156 105.841250 6.294144728614D+02 PT2105.100S Sat Jan 6 09:29:23 2018 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 C C H H H H H H H H H H H H H H H -0.406284 -0.216105 -0.536406 -0.624545 0.394755 -0.223887 0.324924 -0.402472 -0.579909 0.489461 -0.475571 -0.857607 0.193192 -0.826791 0.240401 0.213640 0.261611 0.256680 0.241471 0.238267 0.238078 0.228146 0.230551 0.271515 0.269360 0.228395 0.230440 0.225632 0.373059 0.00000 -9.91133 -9.90958 -9.90671 -9.90442 -9.89674 -9.89577 -9.89472 -9.89382 -9.88947 -1.01883 -0.93822 -0.81701 -0.77759 -0.71738 -0.69218 -0.67088 -0.63099 -0.61974 -0.58819 -0.53757 -0.53341 -0.50116 -0.48264 -0.43701 -0.42992 -0.42217 -0.41721 -0.39597 -0.39230 -0.37884 -0.37353 -0.36550 -0.36167 -0.35464 -0.35159 -0.34341 -0.33503 -0.32967 -0.31553 -0.29812 -0.29053 -0.28767 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41.54152 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81306 -18.76784 -13.98170 -10.03706 -9.95130 -9.91133 -9.90958 -9.90671 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0.87760 0.89085 0.82008 -0.12269 -0.09347 0.06233 1.17438 0.81409 0.73659 0.57509 0.81554 0.84807 0.92614 0.03796 0.12090 0.14989 1.17441 0.81387 0.75431 0.41780 0.90105 0.87077 0.80202 -0.09687 -0.04059 0.09374 1.17439 0.81400 0.75295 0.54629 0.90892 0.89110 0.81354 0.15523 0.10383 0.24495 1.17437 0.81395 0.74846 0.57311 0.90313 0.89503 0.82024 0.19220 0.17615 0.25526 1.17443 0.81404 0.75799 0.38719 0.88196 0.88720 0.80167 -0.09135 -0.15295 0.07955 1.17439 0.81405 0.75038 0.55311 0.89740 0.90262 0.81335 0.11978 0.21492 0.21163 1.17419 0.81428 0.72224 0.73792 0.93138 0.88288 0.91559 0.26517 0.17545 0.22343 1.17471 0.81384 0.81578 0.23412 0.72238 0.92397 0.76474 0.15288 0.11968 0.08277 1.17420 0.81431 0.72325 0.73083 0.88344 0.92163 0.92485 0.16714 0.23810 0.23455 0.51140 0.25833 0.51330 0.27913 0.51552 0.22849 0.51578 0.23859 0.51714 0.25287 0.51677 0.25293 0.51203 0.25405 0.50860 0.26395 0.51042 0.26019 0.49559 0.21451 0.50168 0.22502 0.50825 0.26335 0.50791 0.26255 0.51139 0.26558 0.47270 0.15056 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 C C H H H H H H H H H H H H H H H -0.400959 -0.246009 -0.569067 -0.592290 0.394262 -0.198648 0.309500 -0.405221 -0.551921 0.460259 -0.451635 -0.842528 0.195127 -0.812303 0.230272 0.207569 0.255992 0.245637 0.229988 0.230297 0.233917 0.227451 0.229385 0.289896 0.273297 0.228403 0.229546 0.223036 0.376744 0.00000 6.17667760e-01 5.56130090e-01 5.68066281e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5700 1.4135 0.1444 2.1175 -85.7967 -74.2437 -85.0686 -6.6736 4.5188 -3.0206 -4.0937 7.4593 -3.3656 -6.6736 4.5188 -3.0206 32.7479 -13.7294 -13.6249 -9.4067 10.6762 -10.6080 -10.3784 -12.2568 6.6399 20.3244 -2944.9099 -905.7685 -398.4599 14.4570 112.4411 55.8785 -58.1665 27.2653 -38.7922 -615.9079 -552.6686 -198.8446 -46.9375 -21.0270 44.2810 0 -632.5614921 5.868E-9 1.089E-4 -3.0435713,5.5458327,-2.5022615,-4.9616735,3.3596186,-2.2457508 C01 [X(C11H15N1O2)] 0.6176678 0.5561301 0.0568066 @ -0.000192991 0.000034292 -0.000444377 -0.000086491 -0.000120018 -0.000116823 -0.000073591 0.000135207 -0.000076249 -0.000122821 0.000039290 0.000065811 -0.000021220 -0.000022180 0.000055570 0.000164029 -0.000226556 -0.000237594 -0.000012482 -0.000017319 -0.000055278 -0.000003372 0.000012160 0.000027567 0.000033898 0.000013828 0.000059633 -0.000079387 0.000009923 -0.000024156 0.000068167 0.000011679 0.000000370 -0.000016320 -0.000009164 -0.000018807 0.000315610 0.000129559 0.000623679 -0.000017621 -0.000003266 0.000002483 0.000013803 0.000038807 -0.000018272 -0.000004597 -0.000023948 -0.000042099 0.000004880 0.000053731 0.000047488 0.000024066 0.000009222 0.000013568 -0.000026713 -0.000038426 -0.000026232 -0.000005399 0.000035638 0.000019377 -0.000038042 0.000014791 -0.000021920 0.000009697 -0.000030136 0.000039447 0.000033003 0.000008678 0.000006904 0.000041388 0.000013264 0.000076749 -0.000021681 -0.000088448 0.000019767 -0.000017699 -0.000028649 -0.000000535 0.000004404 0.000013275 -0.000033953 0.000026895 0.000029121 0.000035807 0.000000586 0.000005646 0.000022075 178.12319999999994 AuxInfo=1/0/N:14,12,11,8,9,4,10,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s9;s8s10;s7;s1s2s6;s10;s4;s4;s6;s8;s9;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000228817 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,12,11,8,9,4,10,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s9;s8s10;s7;s1s2s6;s10;s4;s4;s6;s8;s9;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21008.inp" -scrdir="/scratch/" chk=000228817-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 000228817 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 12 12 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 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 0 0 2 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 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| 0.000619 0.000123 0.156392 0.032062 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.875785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.0255965803 170 396 170 52 52 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,11,8,9,4,10,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s9;s8s10;s7;s1s2s6;s10;s4;s4;s6;s8;s9;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321773 0.000000 3.480392 2.897171 0.000000 3.408872 3.148300 2.560050 0.000000 3.441204 3.751668 3.921278 1.520936 0.000000 2.426716 2.466435 1.470429 1.580889 2.617216 0.000000 4.087458 4.970309 4.758193 2.579720 1.429594 3.443309 0.000000 3.640728 3.671739 4.767262 2.537421 1.416723 3.491174 2.448059 0.000000 4.768694 5.850947 6.073205 3.861684 2.450203 4.684676 1.415091 2.793420 0.000000 4.934795 5.819125 6.669194 4.391038 2.870841 5.245619 2.485387 2.453766 1.418947 0.000000 4.407568 4.818059 6.088720 3.849564 2.469120 4.731402 2.842251 1.412016 2.427501 1.415332 0.000000 4.713765 5.710376 4.693197 3.028105 2.574672 3.633936 1.521116 3.857784 2.538000 3.863528 4.362813 0.000000 1.392538 1.252283 2.409520 2.527030 3.063680 1.526057 4.069783 3.342823 5.017716 5.213769 4.465806 4.667113 0.000000 6.136473 7.147442 8.157482 5.910531 4.390294 6.716856 3.871305 3.855385 2.554397 1.519538 2.560399 5.088045 6.580741 0.000000 3.877287 2.898175 2.758445 1.106683 2.168479 2.174905 3.450654 2.657226 4.597140 4.872740 4.055805 4.051889 2.742072 6.366598 0.000000 4.296261 4.119141 2.750088 1.106965 2.179847 2.164961 2.769759 3.394232 4.148845 4.923009 4.599082 2.705119 3.455873 6.418040 1.783441 0.000000 2.423106 3.309311 2.109052 2.207125 2.858010 1.102416 3.223034 3.911587 4.428095 5.192688 4.958795 3.117466 2.142390 6.598045 3.088645 2.521704 0.000000 3.721837 3.104621 4.634586 2.719187 2.171255 3.558433 3.440681 1.097571 3.890974 3.443736 2.173869 4.741656 3.160186 4.732552 2.410314 3.683150 4.233642 0.000000 5.546981 6.832227 6.834737 4.743902 3.441274 5.482128 2.168115 3.891862 1.098453 2.172605 3.421763 2.716891 5.913464 2.745277 5.560917 4.868282 5.057273 4.989407 0.000000 4.977739 5.184268 6.845712 4.713963 3.456502 5.541300 3.938937 2.176807 3.427171 2.178344 1.096756 5.459525 5.050866 2.773066 4.735832 5.531593 5.861071 2.498792 4.334638 0.000000 5.470604 6.695639 5.722334 4.117102 3.484884 4.659346 2.174495 4.622525 2.620979 4.039650 4.847933 1.103318 5.612849 5.006465 5.129722 3.788580 4.021790 5.598877 2.330046 5.924081 0.000000 5.405734 6.030051 4.685853 3.027816 2.911632 3.868889 2.187758 4.233793 3.271563 4.516435 4.884879 1.107437 5.096174 5.768607 3.921057 2.347470 3.542310 5.003771 3.479915 5.959775 1.782968 0.000000 4.181670 5.341583 4.056435 2.991025 2.909692 3.094726 2.190665 4.242796 3.288513 4.536125 4.901792 1.106336 4.196980 5.791921 4.089315 2.710074 2.335150 5.012476 3.500342 5.980394 1.781313 1.779931 0.000000 3.862561 2.600059 1.025098 2.895645 4.291280 2.102407 5.338041 4.907026 6.613667 7.046574 6.282046 5.458790 2.589773 8.537525 2.683818 3.209597 2.986000 4.545830 7.465475 6.920655 6.527008 5.386949 4.938947 0.000000 4.320880 3.894114 1.023030 2.864940 4.280823 2.112565 4.933254 5.312343 6.318744 7.076416 6.624262 4.579493 3.345890 8.574130 3.156561 2.638048 2.463302 5.285303 6.984456 7.459093 5.573932 4.389484 3.930921 1.713911 0.000000 7.034551 7.985602 8.760709 6.402576 4.900337 7.353502 4.216131 4.511948 2.866175 2.181980 3.306688 5.266474 7.391899 1.106406 6.867870 6.756542 7.212560 5.419679 2.778948 3.561939 5.042178 5.825119 6.108146 9.164507 9.076428 0.000000 6.138581 7.463636 8.452814 6.390590 4.897770 6.986320 4.232969 4.493939 2.892830 2.180990 3.282869 5.301486 6.797637 1.106689 6.961426 6.906586 6.721186 5.395453 2.831649 3.526525 5.086592 6.125683 5.879930 8.913347 8.883141 1.779374 0.000000 6.472483 7.282659 8.630756 6.397853 4.909891 7.208772 4.663961 4.075549 3.472318 2.179816 2.666974 5.999003 6.886185 1.103733 6.698038 7.014491 7.215485 4.759242 3.816059 2.418058 6.023176 6.638313 6.671696 8.901817 9.131746 1.785324 1.784705 0.000000 0.996806 2.404216 4.236356 4.170921 4.087798 3.292860 4.803543 3.962350 5.302559 5.224683 4.573210 5.587904 1.964381 6.293860 4.469122 5.141217 3.410594 3.892124 6.107991 4.938231 6.307152 6.302402 5.125159 4.446721 5.150447 7.274745 6.266081 6.478697 0.000000 C11H15NO2 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 0 178.12319999999994 AuxInfo=1/0/N:14,12,11,8,9,4,10,7,5,6,13,3,1,2/CRV:3.3,4.3,5.3,7.3,8.3,9.3,11.3,14.1/rA:29OO1NCC3CC3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s5;s7;s9;s8s10;s7;s1s2s6;s10;s4;s4;s6;s8;s9;s11;s12;s12;s12;s3;s3;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1541884 0.4223734 0.3585594 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= 6555 NPrTT= 33235 LenC2= 6121 LenP2D= 20702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 5.95D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -632.236125622648 -632.249217144319 -0.013091521671 -632.435971795020 -0.186754650701 -631.702357395611 0.733614399409 -632.490828951400 -0.788471555789 -632.560578989563 -0.069750038163 -632.561486704478 -0.000907714914 -632.561615964160 -0.000129259682 -632.561628332151 -0.000012367992 -632.561567526920 0.000060805231 -632.561567262558 0.000000264362 -632.561567950859 -0.000000688301 -632.561568050657 -0.000000099798 -632.561568109564 -0.000000058908 -632.561568111396 -0.000000001831 -632.561568111540 -0.000000000145 -632.561568111562 -0.000000000022 -632.561568112 17 6.294140340479e+02 -3.239017533213e+03 1.095016334473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148950. 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= 14535 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= 6.82D-15 1.11D-09 XBig12= 2.55D+02 7.08D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.82D-15 1.11D-09 XBig12= 6.34D+01 1.72D+00. 87 vectors produced by pass 2 Test12= 6.82D-15 1.11D-09 XBig12= 1.79D-01 5.36D-02. 87 vectors produced by pass 3 Test12= 6.82D-15 1.11D-09 XBig12= 4.18D-05 6.03D-04. 50 vectors produced by pass 4 Test12= 6.82D-15 1.11D-09 XBig12= 5.44D-09 8.65D-06. 4 vectors produced by pass 5 Test12= 6.82D-15 1.11D-09 XBig12= 4.45D-13 6.21D-08. 2 vectors produced by pass 6 Test12= 6.82D-15 1.11D-09 XBig12= 3.29D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.050 -12.300 133.000 17.253 10.986 95.194 267.893 -17.176 248.542 48.845 42.789 176.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1471.600S Sat Jan 6 09:38:46 2018 -18.81306 -18.76785 -13.98170 -10.03707 -9.95130 -9.91134 -9.90959 -9.90673 -9.90442 -9.89675 -9.89578 -9.89473 -9.89382 -9.88947 -1.01884 -0.93823 -0.81701 -0.77760 -0.71739 -0.69219 -0.67088 -0.63099 -0.61974 -0.58819 -0.53758 -0.53342 -0.50117 -0.48264 -0.43702 -0.42992 -0.42218 -0.41722 -0.39597 -0.39231 -0.37884 -0.37353 -0.36550 -0.36168 -0.35464 -0.35159 -0.34341 -0.33502 -0.32967 -0.31554 -0.29813 -0.29054 -0.28768 -0.27527 -0.23599 -0.21481 -0.20889 -0.18186 -0.05330 -0.03144 -0.02857 0.03908 0.05873 0.08388 0.09224 0.09568 0.10278 0.11820 0.12653 0.13112 0.13843 0.14269 0.14847 0.15471 0.15636 0.16023 0.16809 0.17708 0.18336 0.18949 0.19847 0.20032 0.20879 0.22272 0.23347 0.24679 0.25504 0.26471 0.27505 0.28148 0.28871 0.29709 0.30849 0.32482 0.33753 0.34375 0.35565 0.36949 0.37122 0.37987 0.38877 0.38975 0.39927 0.40298 0.41186 0.42399 0.43087 0.45066 0.45566 0.46689 0.48116 0.48550 0.49167 0.49629 0.50750 0.51919 0.53784 0.55888 0.58518 0.59419 0.60390 0.64094 0.65065 0.66001 0.69767 0.71149 0.72840 0.74511 0.77022 0.79589 0.80063 0.81956 0.84171 0.84557 0.90003 0.90632 0.92027 0.93195 0.97718 0.98200 0.99020 1.00160 1.00825 1.01838 1.06672 1.07734 1.08154 1.10386 1.11028 1.11188 1.17857 1.20257 1.21799 1.24229 1.26695 1.29929 1.32953 1.36177 1.45901 1.50024 1.64271 1.72646 22.31388 22.41771 22.54811 22.59138 22.60765 22.63727 22.64394 22.66828 22.69581 22.72558 22.81031 31.47507 41.46649 41.54152 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 C C H H H H H H H H H H H H H H H -0.400933 -0.245989 -0.569079 -0.592478 0.394195 -0.198588 0.309340 -0.405165 -0.551858 0.460255 -0.451652 -0.842444 0.195080 -0.812219 0.230313 0.207623 0.255994 0.245648 0.229984 0.230313 0.233907 0.227457 0.229399 0.289899 0.273298 0.228397 0.229540 0.223014 0.376749 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 O O N C C C C C C C C C C C -0.024184 -0.245989 -0.005883 -0.154542 0.394195 0.057406 0.309340 -0.159516 -0.321874 0.460255 -0.221339 -0.151682 0.195080 -0.131268 0.00000 5.69684959e-01 6.07353700e-01 2.14827606e-02 1.64049953e+02 -1.22996914e+01 1.33000228e+02 1.72527727e+01 1.09856643e+01 9.51944528e+01 -5.7963 -0.0006 -0.0004 0.0005 1.8738 13.9508 34.2035 40.5216 46.4878 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 34.0061 40.1227 46.4310 50.7564 77.1424 117.5095 132.8598 203.0236 212.7135 223.2169 261.3538 278.1839 286.2137 331.8716 354.8248 430.7081 450.1271 456.7854 510.2168 545.8815 562.5470 571.0721 596.1598 627.3540 713.7841 720.3018 732.3233 768.8240 784.0213 832.3451 888.9120 919.5376 948.3281 960.6046 977.7819 980.4545 1018.8088 1041.5815 1049.2218 1060.0273 1095.3823 1110.8330 1146.6434 1168.5744 1188.5108 1217.4990 1258.0300 1266.0762 1286.8079 1298.0663 1320.5104 1372.1754 1396.0657 1398.2913 1406.2388 1407.1744 1461.9976 1470.2584 1473.3534 1475.3308 1478.5265 1502.8338 1585.3413 1615.0557 1624.5595 1669.1366 2970.7070 2974.2192 2987.6673 3044.8574 3045.4913 3051.8701 3068.1970 3081.7347 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