Gaussian 09 GINC-KIMIK2034 CBGUSER 000078341 EM64L-G09RevD.01 13-Jun-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 126.0917 0 1 AuxInfo=1/0/N:8,10,4,5,6,7,3,9,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s1s2;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8992.inp" -scrdir="/scratch/" chk=000078341.chk nprocshared=4 mem=7GB #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 000078341 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 16 14 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 14.0030740 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 2 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 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 9 6 7 9 4 5 8 11 6 12 13 7 14 15 16 17 18 19 20 21 22 10 23 24 25 1.2338 1.4677 1.4638 1.3943 1.5362 1.5362 1.5267 1.0982 1.5279 1.0961 1.0978 1.5268 1.0979 1.0961 1.0932 1.0964 1.0963 1.0952 1.095 1.0952 1.0951 1.5078 1.0929 1.0934 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 2 2 2 4 4 16 2 2 2 5 5 18 3 3 3 20 20 21 1 1 2 9 9 9 23 23 24 2 2 2 3 3 3 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 10 10 10 10 10 10 7 9 9 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 2 10 10 23 24 25 24 25 25 114.7081 125.3842 119.8828 110.1998 110.8508 108.4227 110.8523 108.4176 108.0052 111.317 110.1348 109.6061 109.4581 109.1103 107.1151 111.1958 109.5812 110.1711 109.1573 109.5141 107.1273 110.7594 110.8099 107.1708 110.5144 110.3334 107.136 110.9113 107.5719 110.2154 110.7019 109.678 107.6905 110.7335 111.3687 110.742 108.0158 107.8405 108.0064 124.1429 119.2296 116.6273 109.5236 110.7752 109.4356 109.9156 109.0869 108.0704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 4 16 17 4 16 17 5 18 19 5 18 19 1 10 1 10 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 20 21 22 20 21 22 20 21 22 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 23 24 25 23 24 25 -55.8132 -178.8374 64.5892 126.0155 2.9913 -113.5821 55.9888 -65.2063 177.6461 -125.7307 113.0742 -4.0734 149.9921 -30.1438 -28.0919 151.7722 -53.8865 -175.4826 66.9147 -176.9797 61.4241 -56.1785 64.6283 -56.9678 -174.5705 53.9108 -66.8544 175.5215 177.0032 56.238 -61.3862 -64.6071 174.6277 57.0036 -58.8463 61.3667 -178.4265 178.438 -61.349 58.8578 59.7985 -179.9885 -59.7817 53.9546 177.1496 -64.546 175.9437 -60.8613 57.4431 -67.1371 56.058 174.3623 -54.1952 65.1383 -176.1669 66.8191 -173.8474 -55.1525 -176.1882 -56.8547 61.8402 -95.2962 143.2998 24.2437 84.8327 -36.5713 -155.6274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3961 LenP2D= 14091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.95D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00207 0.00412 0.00560 0.00604 0.01197 0.01932 0.02250 0.02677 0.03720 0.03780 0.04309 0.04453 0.04609 0.04872 0.04972 0.05495 0.05573 0.05651 0.05874 0.06148 0.07024 0.07309 0.07573 0.08140 0.08167 0.08591 0.09188 0.09270 0.09709 0.12441 0.13980 0.15253 0.15992 0.16003 0.16019 0.16054 0.16254 0.16784 0.17625 0.21605 0.25117 0.26926 0.27738 0.28029 0.28346 0.29629 0.30080 0.30150 0.32646 0.33399 0.33872 0.33935 0.33950 0.34099 0.34106 0.34124 0.34195 0.34225 0.34237 0.34242 0.34373 0.34493 0.34584 0.34879 0.35273 0.36826 0.49225 0.80360 RFO step: Lambda=-2.60104234D-08. 1 2 0.00041586 0.00000012 0.00000078 0.00000077 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 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 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 2.40546 2.78863 2.79710 2.63341 2.93011 2.92979 2.91540 2.10342 2.92561 2.09381 2.09561 2.91922 2.09469 2.09313 2.07999 2.10172 2.09994 2.08237 2.09045 2.09197 2.09010 2.89394 2.08884 2.08915 2.07820 1.99927 2.19479 2.08911 1.90982 1.94989 1.87840 1.95073 1.87976 1.89240 1.94865 1.92342 1.90454 1.90531 1.90575 1.87461 1.95040 1.90904 1.92116 1.90449 1.90492 1.87209 1.93761 1.91978 1.90131 1.92667 1.90284 1.87427 1.93528 1.89978 1.86961 1.91348 1.95305 1.89110 1.94520 1.93305 1.93970 1.88126 1.88286 1.87913 2.12139 2.10915 2.05264 1.95619 1.95539 1.87071 1.88679 1.89735 1.89593 -0.96695 -3.10462 1.12860 2.16842 0.03076 -2.01921 0.96817 -1.13814 3.10380 -2.16762 2.00926 -0.03198 -3.13262 0.00796 0.00247 -3.14014 -0.93914 -3.05966 1.16911 -3.10888 1.05379 -1.00063 1.09880 -1.02172 -3.07614 0.94260 -1.16821 3.06226 3.11185 1.00104 -1.05168 -1.09447 3.07790 1.02519 -1.01294 1.08138 -3.11380 3.12359 -1.06526 1.02274 1.05424 -3.13462 -1.04662 0.94577 3.07943 -1.14887 3.07674 -1.07278 0.98210 -1.16177 0.97190 3.02678 -0.94858 1.14959 -3.03489 1.16488 -3.02014 -0.92144 -3.07760 -0.97943 1.11928 -2.08941 2.06911 -0.00905 1.05319 -1.07148 3.13355 0.00007 -0.00001 0.00006 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00002 0.00018 -0.00013 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00000 -0.00003 -0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00005 -0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00004 -0.00001 0.00015 -0.00005 -0.00002 0.00001 -0.00007 -0.00003 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00003 -0.00010 -0.00008 0.00014 -0.00004 0.00009 -0.00001 0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00000 -0.00005 0.00006 -0.00012 0.00019 0.00002 -0.00006 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00048 -0.00050 -0.00049 -0.00021 -0.00031 -0.00032 0.00025 0.00016 0.00014 0.00009 -0.00002 -0.00044 -0.00054 -0.00002 -0.00004 -0.00007 0.00002 0.00000 -0.00003 0.00000 -0.00002 -0.00005 -0.00004 -0.00012 -0.00004 -0.00005 -0.00013 -0.00005 -0.00004 -0.00011 -0.00003 0.00005 0.00004 0.00005 0.00009 0.00008 0.00010 0.00006 0.00005 0.00007 0.00011 0.00013 0.00014 0.00014 0.00017 0.00017 0.00012 0.00015 0.00015 0.00019 0.00014 0.00033 0.00023 0.00019 0.00037 0.00016 0.00011 0.00030 0.00023 0.00025 0.00016 0.00033 0.00036 0.00027 0.00002 -0.00002 0.00007 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00008 -0.00005 0.00000 -0.00005 0.00004 -0.00003 0.00000 -0.00005 0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00005 -0.00004 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00009 -0.00007 -0.00002 0.00014 -0.00017 0.00001 -0.00001 0.00001 0.00003 -0.00007 -0.00007 -0.00004 -0.00037 -0.00037 -0.00034 -0.00006 -0.00009 -0.00002 0.00022 0.00019 0.00026 0.00007 0.00017 -0.00024 -0.00014 0.00002 0.00008 0.00008 0.00001 0.00006 0.00007 0.00001 0.00007 0.00007 -0.00010 -0.00006 0.00001 -0.00006 -0.00002 0.00005 -0.00009 -0.00004 0.00002 0.00005 0.00006 0.00005 0.00003 0.00004 0.00003 0.00005 0.00006 0.00005 0.00010 0.00005 0.00007 0.00009 0.00003 0.00006 0.00008 0.00003 0.00005 0.00014 0.00015 0.00015 0.00009 0.00010 0.00011 0.00005 0.00006 0.00007 -0.00037 -0.00033 -0.00027 -0.00046 -0.00043 -0.00036 0.00012 -0.00004 0.00025 -0.00011 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00009 -0.00002 0.00002 0.00000 -0.00003 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00003 -0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00002 0.00006 -0.00002 -0.00004 0.00003 0.00000 -0.00005 0.00006 0.00001 -0.00003 0.00002 -0.00002 0.00023 -0.00010 -0.00002 -0.00004 -0.00002 -0.00006 0.00003 -0.00005 -0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00010 -0.00012 0.00017 0.00001 0.00005 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00009 -0.00013 0.00004 0.00003 0.00002 0.00003 -0.00007 0.00000 0.00000 -0.00006 -0.00008 -0.00003 -0.00085 -0.00087 -0.00082 -0.00027 -0.00040 -0.00035 0.00047 0.00035 0.00040 0.00016 0.00015 -0.00068 -0.00069 0.00000 0.00004 0.00001 0.00003 0.00007 0.00004 0.00001 0.00005 0.00002 -0.00014 -0.00018 -0.00003 -0.00011 -0.00015 0.00000 -0.00012 -0.00016 -0.00001 0.00010 0.00010 0.00011 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00021 0.00018 0.00021 0.00023 0.00020 0.00023 0.00020 0.00018 0.00020 0.00032 0.00029 0.00048 0.00032 0.00029 0.00048 0.00021 0.00018 0.00037 -0.00014 -0.00008 -0.00011 -0.00013 -0.00007 -0.00010 2.40558 2.78859 2.79735 2.63330 2.93009 2.92979 2.91539 2.10340 2.92563 2.09379 2.09561 2.91913 2.09468 2.09315 2.08000 2.10170 2.09984 2.08237 2.09045 2.09195 2.09010 2.89388 2.08887 2.08915 2.07818 1.99928 2.19474 2.08915 1.90980 1.94994 1.87838 1.95069 1.87979 1.89240 1.94860 1.92348 1.90455 1.90527 1.90578 1.87460 1.95063 1.90894 1.92115 1.90445 1.90490 1.87203 1.93764 1.91973 1.90128 1.92670 1.90286 1.87427 1.93526 1.89968 1.86950 1.91365 1.95306 1.89115 1.94522 1.93306 1.93973 1.88124 1.88283 1.87912 2.12148 2.10903 2.05268 1.95621 1.95541 1.87073 1.88672 1.89735 1.89593 -0.96701 -3.10469 1.12857 2.16757 0.02989 -2.02004 0.96790 -1.13854 3.10346 -2.16714 2.00961 -0.03158 -3.13246 0.00811 0.00179 -3.14083 -0.93913 -3.05962 1.16912 -3.10884 1.05385 -1.00059 1.09881 -1.02168 -3.07612 0.94246 -1.16839 3.06223 3.11174 1.00089 -1.05168 -1.09459 3.07774 1.02518 -1.01284 1.08148 -3.11369 3.12371 -1.06515 1.02286 1.05435 -3.13452 -1.04650 0.94598 3.07961 -1.14866 3.07697 -1.07258 0.98233 -1.16156 0.97207 3.02698 -0.94825 1.14988 -3.03441 1.16520 -3.01985 -0.92096 -3.07739 -0.97925 1.11964 -2.08955 2.06903 -0.00916 1.05306 -1.07155 3.13345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.001508 0.000416 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.825054e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 10 10 10 9 6 7 9 4 5 8 11 6 12 13 7 14 15 16 17 18 19 20 21 22 10 23 24 25 1.2729 1.4757 1.4802 1.3935 1.5505 1.5504 1.5428 1.1131 1.5482 1.108 1.1089 1.5448 1.1085 1.1076 1.1007 1.1122 1.1112 1.1019 1.1062 1.107 1.106 1.5314 1.1054 1.1055 1.0997 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 2 2 2 4 4 16 2 2 2 5 5 18 3 3 3 20 20 21 1 1 2 9 9 9 23 23 24 2 2 2 3 3 3 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 10 10 10 10 10 10 7 9 9 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 4 16 17 16 17 17 5 18 19 18 19 19 20 21 22 21 22 22 2 10 10 23 24 25 24 25 25 114.5499 125.752 119.6971 109.4247 111.7203 107.6242 111.7685 107.7023 108.4268 111.6493 110.2038 109.1219 109.1661 109.1916 107.4075 111.7495 109.3797 110.0746 109.1193 109.1442 107.2629 111.0168 109.9956 108.9368 110.3903 109.0246 107.3877 110.8835 108.8494 107.1209 109.6346 111.9016 108.3521 111.4517 110.7558 111.1367 107.7885 107.88 107.6661 121.5467 120.8455 117.6078 112.0813 112.0357 107.1835 108.1049 108.7101 108.6289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 5 5 5 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 4 16 17 4 16 17 5 18 19 5 18 19 1 10 1 10 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 20 21 22 20 21 22 20 21 22 2 16 17 2 16 17 2 16 17 2 18 19 2 18 19 2 18 19 23 24 25 23 24 -55.4024 -177.8813 64.6639 124.2413 1.7624 -115.6923 55.4719 -65.2105 177.8348 -124.1952 115.1224 -1.8323 -179.4856 0.4563 0.1413 -179.9168 -53.8085 -175.3054 66.9852 -178.1255 60.3776 -57.3318 62.9565 -58.5405 -176.2498 54.0073 -66.9337 175.4546 178.2961 57.3551 -60.2566 -62.7083 176.3508 58.739 -58.0374 61.9587 -178.4073 178.9687 -61.0352 58.5988 60.4032 -179.6007 -59.9668 54.1887 176.4385 -65.8255 176.2845 -61.4656 56.2704 -66.5643 55.6855 173.4216 -54.3495 65.8666 -173.8865 66.7427 -173.0412 -52.7943 -176.3333 -56.1172 64.1297 -119.7144 118.5512 -0.5186 60.3433 -61.3911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:8,10,4,5,6,7,3,9,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s1s2;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323188 0.000000 5.081808 2.900702 0.000000 4.733536 2.465379 1.536185 0.000000 4.168976 2.463585 1.536198 2.519817 0.000000 3.635163 1.467685 2.529957 1.527863 2.925858 0.000000 2.880450 1.463797 2.527271 2.923103 1.526810 2.468368 0.000000 6.399831 4.302628 1.526736 2.521978 2.522011 3.880809 3.878681 0.000000 1.233791 1.394264 4.217255 3.629909 3.580192 2.543219 2.473936 5.523402 0.000000 2.369097 2.470213 4.934733 3.947556 4.580331 2.997510 3.778705 6.072737 1.507824 0.000000 5.459797 3.287027 1.098192 2.152249 2.152193 2.790633 2.787493 2.138565 4.677712 5.526622 0.000000 5.674071 3.406554 2.172658 1.096071 3.473960 2.156721 3.909479 2.779644 4.535484 4.685088 2.466919 0.000000 4.776564 2.765719 2.167199 1.097787 2.812110 2.153541 3.346260 2.730404 3.636913 3.663698 3.061051 1.764858 0.000000 4.183757 2.763114 2.166957 2.811277 1.097875 3.347249 2.153286 2.730556 3.583568 4.371447 3.060903 3.818491 2.659078 0.000000 4.857180 3.404519 2.173186 3.474338 1.096146 3.912914 2.156568 2.779955 4.467324 5.584350 2.467669 4.313113 3.819336 1.765127 0.000000 3.830849 2.118808 3.481586 2.168005 3.917458 1.093239 3.408913 4.681692 2.666502 2.572691 3.791498 2.503315 2.468392 4.162052 4.948826 0.000000 4.078215 2.075179 2.815642 2.168106 3.329302 1.096416 2.728683 4.230796 3.177367 3.818129 2.630028 2.480409 3.066016 4.016599 4.133154 1.761715 0.000000 3.400630 2.076911 2.822738 3.337228 2.171743 2.738804 1.096306 4.237093 3.121125 4.474982 2.637285 4.140938 4.024334 3.068557 2.482189 3.722256 2.540702 0.000000 2.498110 2.109522 3.474157 3.908145 2.157947 3.406293 1.095194 4.671604 2.544597 3.947931 3.790247 4.940858 4.149009 2.450671 2.498158 4.219226 3.717350 1.769475 0.000000 7.150601 4.930196 2.171086 2.765116 3.479423 4.200809 4.690057 1.094993 6.182255 6.597867 2.478561 2.572183 3.057655 3.749370 3.775337 4.877797 4.441245 4.927407 5.583223 0.000000 6.420948 4.485276 2.179204 2.794906 2.794802 4.193162 4.191515 1.095212 5.528461 5.905826 3.064773 3.165390 2.550807 2.550748 3.165165 4.862520 4.777148 4.782862 4.848189 1.772091 0.000000 6.899580 4.929806 2.171264 3.479545 2.765412 4.692793 4.199290 1.095088 6.162112 6.879381 2.478626 3.774977 3.749539 3.058485 2.572724 5.592274 4.920412 4.446455 4.870007 1.770019 1.772061 0.000000 2.924631 2.936520 5.399400 4.255156 5.255181 3.106257 4.355749 6.605322 2.137642 1.092934 5.847065 4.801175 4.129882 5.204234 6.271324 2.397162 3.734088 4.851202 4.650997 6.998358 6.545818 7.460648 0.000000 3.195283 2.627740 4.499713 3.398529 4.328207 2.844134 3.889951 5.443874 2.153713 1.093356 5.232505 4.091060 2.875402 3.980175 5.387947 2.396215 3.844039 4.694109 4.203464 5.914755 5.155577 6.327189 1.789980 0.000000 2.513991 3.345711 5.828290 4.932223 5.292098 4.061009 4.484241 6.897487 2.137289 1.093958 6.477868 5.708836 4.529125 4.938324 6.235847 3.662184 4.875813 5.242666 4.414005 7.490892 6.622991 7.661730 1.781345 1.770364 0.000000 2.7202504 0.8019234 0.6955724 -9.90329 -9.89610 -9.89161 -9.88672 -9.88192 -0.94989 -0.85555 -0.74473 -0.69976 -0.67367 -0.64048 -0.58069 -0.57127 -0.52420 -0.48834 -0.43343 -0.42162 -0.41192 -0.40648 -0.39642 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71944 -14.01151 -9.98515 -9.93321 -9.91951 -9.90329 -9.89610 -9.89161 -9.88672 -9.88192 -0.94989 -0.85555 -0.74473 -0.69976 -0.67367 -0.64048 -0.58069 -0.57127 -0.52420 -0.48834 -0.43343 -0.42162 -0.41192 -0.40648 -0.39642 -0.38428 -0.38110 -0.35959 -0.35261 -0.33822 -0.33061 -0.32367 -0.31607 -0.29925 -0.29238 -0.28080 -0.27584 -0.19336 -0.18524 -0.01306 0.07311 0.08541 0.09483 0.10028 0.11038 0.11707 0.12040 0.13505 0.13651 0.14654 0.15509 0.16512 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|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 1.13246 0.85926 0.97047 0.84309 1.15503 1.15032 1.09762 0.34498 0.30152 0.38947 1.15915 0.83117 0.81884 0.65909 0.98422 0.95326 1.16034 0.09793 0.06517 0.36532 1.17430 0.81418 0.72523 0.52420 0.86748 0.86074 0.90185 0.01561 0.01647 0.12054 1.17426 0.81418 0.72619 0.60552 0.87571 0.89313 0.91082 0.06980 0.14801 0.18630 1.17426 0.81418 0.72568 0.61249 0.87633 0.90118 0.90249 0.06301 0.16032 0.17118 1.17427 0.81421 0.73200 0.64052 0.88693 0.85344 0.91620 0.09613 0.13168 0.17844 1.17426 0.81421 0.73200 0.62416 0.88811 0.82913 0.94402 0.09354 0.10228 0.21655 1.17422 0.81427 0.72649 0.68832 0.89046 0.92447 0.90853 0.16606 0.23296 0.20695 1.17452 0.81419 0.79407 0.21864 0.84071 0.89227 0.76603 0.08736 0.07664 0.14187 1.17416 0.81427 0.73000 0.69153 0.93889 0.89952 0.91687 0.22509 0.17214 0.22015 0.52146 0.27126 0.51782 0.27930 0.51615 0.27840 0.51596 0.27980 0.51744 0.27484 0.52087 0.24634 0.51861 0.25634 0.51999 0.26737 0.51365 0.23028 0.51550 0.26940 0.51476 0.27109 0.51521 0.26782 0.51074 0.25178 0.51370 0.26086 0.50799 0.22724 -3.5892 2.4179 0.1785 4.3313 -72.3536 -61.0019 -60.4878 8.2242 -1.5833 0.4347 -7.7392 3.6125 4.1266 8.2242 -1.5833 0.4347 -15.4519 -7.2634 4.4194 -0.7406 20.6507 0.9189 7.4380 -1.4468 3.4133 -0.1526 -1765.7638 -465.7817 -199.3509 55.5407 -22.2092 -9.1902 9.5117 -5.8685 1.0612 -361.8116 -304.4984 -113.7131 2.7259 -0.4797 -5.7395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:8,10,4,5,6,7,3,9,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s1s2;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327749 0.000000 4.977211 2.944634 0.000000 4.664689 2.492619 1.550550 0.000000 3.963643 2.491463 1.550378 2.531170 0.000000 3.707519 1.475679 2.563637 1.548166 2.946038 0.000000 2.800039 1.480162 2.562218 2.948289 1.544783 2.486676 0.000000 6.245268 4.372662 1.542764 2.560247 2.560835 3.936698 3.934948 0.000000 1.272915 1.393541 4.249867 3.647135 3.594059 2.553944 2.485274 5.581533 0.000000 2.442230 2.503020 5.155661 4.133733 4.834300 2.969730 3.876879 6.416478 1.531409 0.000000 5.431801 3.305760 1.113085 2.165240 2.166127 2.802350 2.801007 2.169028 4.693855 5.612460 0.000000 5.662054 3.439399 2.195114 1.107996 3.499464 2.179634 3.946070 2.816536 4.560724 4.813163 2.491810 0.000000 4.602766 2.794629 2.181858 1.108950 2.817770 2.180673 3.369420 2.775758 3.647544 4.005647 3.083451 1.786786 0.000000 3.850255 2.792329 2.184692 2.820853 1.108464 3.367698 2.176408 2.780587 3.589914 4.755653 3.085998 3.841833 2.654620 0.000000 4.655696 3.439193 2.193037 3.498237 1.107637 3.944230 2.176117 2.814194 4.489224 5.829623 2.492039 4.351624 3.836788 1.784448 0.000000 3.935788 2.121311 3.518229 2.189920 3.937885 1.100686 3.428131 4.741786 2.668229 2.463668 3.813536 2.529259 2.493109 4.176508 4.981944 0.000000 4.303132 2.116559 2.847005 2.180900 3.368265 1.112184 2.778038 4.270476 3.231743 3.670593 2.629795 2.480325 3.093064 4.058703 4.181888 1.783287 0.000000 3.503770 2.118619 2.854828 3.376651 2.185142 2.781680 1.111238 4.278007 3.170317 4.466518 2.638891 4.190314 4.065328 3.093950 2.484782 3.774054 2.610619 0.000000 2.273270 2.089376 3.528355 3.929535 2.206938 3.403099 1.101945 4.756908 2.500164 4.026785 3.830471 4.974940 4.161348 2.494888 2.566069 4.204127 3.755924 1.794499 0.000000 7.049635 5.008194 2.202755 2.814424 3.529797 4.266122 4.757717 1.106218 6.249410 6.908484 2.527330 2.617873 3.114396 3.806095 3.825580 4.948159 4.482336 4.983869 5.675376 0.000000 6.193756 4.561373 2.194562 2.835330 2.828677 4.255769 4.249936 1.107020 5.589255 6.355573 3.098870 3.205339 2.595846 2.593090 3.191872 4.927548 4.828106 4.830598 4.930415 1.788144 0.000000 6.739746 5.006031 2.198644 3.526666 2.814712 4.755395 4.260952 1.106035 6.227241 7.222739 2.519671 3.823757 3.801810 3.121832 2.615046 5.659866 4.969728 4.484236 4.972298 1.788387 1.786602 0.000000 3.179802 2.836302 5.417858 4.319693 5.295193 2.954473 4.240395 6.759350 2.199941 1.105366 5.686735 4.819543 4.414881 5.413569 6.274849 2.295601 3.369950 4.585051 4.536434 7.132238 6.846042 7.581426 0.000000 3.173172 2.842803 5.006875 3.802285 4.882145 2.962304 4.245476 6.089211 2.199500 1.105531 5.602768 4.390206 3.447789 4.659385 5.950431 2.274615 3.848654 4.948626 4.524588 6.500410 5.903768 6.992757 1.789842 0.000000 2.509336 3.388806 6.127181 5.175354 5.636241 4.047215 4.617750 7.360847 2.133011 1.099735 6.615479 5.888264 4.955304 5.455026 6.577161 3.557186 4.721040 5.235957 4.534222 7.911121 7.223980 8.131284 1.791965 1.791188 0.000000 2.6633559 0.7934601 0.6730292 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3954 LenP2D= 14026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.03D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.952372136181 -442.939966011848 0.012406124333 -443.133077668143 -0.193111656295 -443.088688368494 0.044389299649 -443.219794182728 -0.131105814234 -443.239127004953 -0.019332822225 -443.239343619670 -0.000216614718 -443.239411333039 -0.000067713369 -443.239416517469 -0.000005184431 -443.239506563451 -0.000090045981 -443.239506772655 -0.000000209204 -443.239506727011 0.000000045644 -443.239506875849 -0.000000148839 -443.239506891693 -0.000000015844 -443.239506892201 -0.000000000508 -443.239506892232 -0.000000000030 -443.239506892226 0.000000000006 -443.239506892 17 4.415252594181e+02 -2.166486297237e+03 7.144670979242e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41209493e+00 9.51271322e-01 7.02337748e-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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022330016 -0.047473771 -0.000538200 0.004551761 -0.002720329 -0.009923710 -0.002236340 0.000716732 -0.007698868 -0.001255575 0.000515951 0.002872805 -0.001063010 0.003928652 0.002950856 0.003207995 -0.000805684 -0.008301220 0.004010947 -0.005787073 0.007021655 -0.003210152 0.000003049 0.002294525 -0.017119730 0.032172131 0.001575782 -0.003368424 0.008874328 -0.002059612 -0.000459021 -0.001658593 0.008679223 -0.004623684 0.005661485 0.003061626 0.001065146 0.001030491 -0.006822155 0.001039966 0.001361414 -0.006700362 -0.003470435 -0.006230721 0.001108966 0.004890953 0.003731369 -0.001006692 -0.003317714 0.000095360 0.009845785 -0.004654817 -0.006830026 0.008405057 0.007287835 -0.000798672 0.000285751 -0.005133278 0.005514786 0.001464926 0.001671640 0.001290912 -0.006860740 -0.004658963 -0.005642108 -0.000559041 0.004213291 0.008506400 0.002495721 -0.004296491 0.006926890 -0.002093441 0.004598085 -0.002382971 0.000501362 0.047473771 0.008630631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.253171585915 -443.253184061117 -0.000012475203 -443.253183475111 0.000000586007 -443.253184176376 -0.000000701265 -443.253184182096 -0.000000005720 -443.253184182881 -0.000000000786 -443.253184182903 -0.000000000022 -443.253184182911 -0.000000000008 -443.253184183 8 4.409706002190e+02 -2.154219599323e+03 7.087063516571e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 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 O O O O O O O O O O O O O O O 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 -18.716048 -14.021597 -9.988514 -9.938026 -9.921591 -9.908342 -9.901688 -9.895525 -9.894920 -9.886995 -0.930374 -0.848964 -0.738866 -0.694764 -0.669966 -0.637533 -0.579503 -0.569669 -0.519986 -0.485159 -0.435113 -0.419381 -0.409012 -0.402721 -0.391930 -0.379925 -0.375821 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|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 1.13252 0.85922 0.97070 0.86349 1.20572 1.11494 1.05688 0.40915 0.29396 0.39099 1.15921 0.83113 0.82298 0.67357 0.99270 0.94867 1.13575 0.12190 0.06686 0.33938 1.17435 0.81420 0.72399 0.54058 0.85832 0.85306 0.89578 0.01242 0.01371 0.12407 1.17431 0.81421 0.72461 0.62328 0.86191 0.88840 0.90628 0.06105 0.14874 0.18747 1.17430 0.81421 0.72434 0.62524 0.86504 0.89196 0.90216 0.06229 0.15216 0.18443 1.17430 0.81422 0.73004 0.65469 0.88069 0.84133 0.91690 0.08384 0.11917 0.19501 1.17429 0.81422 0.72995 0.64439 0.88592 0.82332 0.93272 0.08629 0.11050 0.20297 1.17426 0.81430 0.72473 0.70141 0.87930 0.91867 0.90504 0.15944 0.23501 0.21287 1.17458 0.81425 0.79337 0.23148 0.82482 0.89303 0.75164 0.08769 0.05062 0.14610 1.17420 0.81430 0.72599 0.71397 0.92433 0.88506 0.92443 0.24724 0.17129 0.21459 0.51564 0.29116 0.51297 0.28703 0.51145 0.28827 0.51138 0.28161 0.51294 0.28582 0.51806 0.24870 0.51265 0.27683 0.51336 0.27979 0.50639 0.22687 0.51077 0.27672 0.50996 0.27835 0.51056 0.27378 0.50687 0.25979 0.50702 0.26246 0.50585 0.22757 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 O N C C C C C C C C H H H H H H H H H H H H H H H -0.297564 -0.092145 -0.010483 -0.390264 -0.396137 -0.410194 -0.404570 -0.725036 0.232424 -0.795409 0.193199 0.200004 0.200278 0.207010 0.201242 0.233238 0.210520 0.206849 0.266734 0.212513 0.211695 0.215659 0.233341 0.230517 0.266579 0.00000 -1.25080298e+00 1.11297054e+00 5.82248382e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1792 2.8289 1.4799 4.5056 -69.2404 -61.4431 -62.1981 8.5290 2.5341 -2.1162 -4.9465 2.8507 2.0957 8.5290 2.5341 -2.1162 2.9487 -3.8196 19.2527 0.0839 20.4173 15.4397 4.5639 0.7494 9.5957 -6.1956 -1760.4542 -492.1962 -187.8401 29.8927 36.8956 -25.1889 -12.9669 31.6411 -14.7203 -377.2188 -324.9168 -116.2667 -18.5915 12.7937 -5.9464 0 -443.2531842 3.47E-9 2.599E-5 -3.6775954,2.119459,1.5581365,6.3410777,1.884016,-1.5733559 C01 [X(C8H15N1O1)] -1.250803 1.1129705 0.5822484 @ 0.000038419 -0.000056788 -0.000041472 0.000057225 0.000049580 -0.000001264 -0.000009565 0.000012822 -0.000003814 -0.000001282 0.000001227 0.000013360 0.000023954 0.000027948 0.000012276 0.000009640 -0.000019202 0.000013235 -0.000082521 -0.000085318 -0.000011355 0.000002764 0.000016960 0.000007874 -0.000076423 0.000054349 0.000022093 0.000009122 -0.000041382 -0.000010713 0.000002989 0.000000453 -0.000006817 0.000021561 0.000002517 0.000020135 0.000001363 0.000014735 0.000014391 -0.000015636 0.000017234 -0.000005420 -0.000017075 0.000004888 -0.000020180 0.000017491 -0.000013209 0.000013983 0.000013969 -0.000021092 0.000002464 0.000008216 -0.000009744 -0.000036998 -0.000008718 -0.000001764 -0.000029116 0.000001814 0.000021312 0.000015584 -0.000006994 0.000031991 0.000012816 -0.000009164 0.000027840 0.000000131 0.000010214 -0.000016917 0.000008210 0.000008806 -0.000005689 0.000013176 -0.000000170 -0.000012749 -0.000002581 126.0917 AuxInfo=1/0/N:8,10,4,5,6,7,3,9,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s1s2;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000078341 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:8,10,4,5,6,7,3,9,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s1s2;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9665.inp" -scrdir="/scratch/" chk=000078341-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 000078341 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 16 14 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 14.0030740 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 2 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 (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| 0.000175 0.000055 0.025227 0.007558 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.166631e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 561.2894704560 130 300 130 39 39 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 25 25 25 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 0 126.0917 AuxInfo=1/0/N:8,10,4,5,6,7,3,9,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s1s2;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327749 0.000000 4.977211 2.944634 0.000000 4.664688 2.492618 1.550550 0.000000 3.963642 2.491462 1.550378 2.531170 0.000000 3.707519 1.475679 2.563637 1.548165 2.946037 0.000000 2.800039 1.480163 2.562218 2.948289 1.544782 2.486676 0.000000 6.245268 4.372662 1.542764 2.560247 2.560835 3.936698 3.934948 0.000000 1.272915 1.393541 4.249866 3.647135 3.594058 2.553944 2.485274 5.581533 0.000000 2.442231 2.503020 5.155661 4.133733 4.834300 2.969730 3.876879 6.416478 1.531410 0.000000 5.431800 3.305760 1.113085 2.165240 2.166127 2.802350 2.801007 2.169028 4.693855 5.612459 0.000000 5.662055 3.439399 2.195114 1.107997 3.499464 2.179634 3.946071 2.816536 4.560724 4.813163 2.491809 0.000000 4.602766 2.794629 2.181858 1.108950 2.817770 2.180673 3.369420 2.775758 3.647544 4.005647 3.083451 1.786786 0.000000 3.850254 2.792329 2.184692 2.820853 1.108464 3.367698 2.176407 2.780587 3.589913 4.755653 3.085999 3.841834 2.654620 0.000000 4.655696 3.439193 2.193036 3.498236 1.107637 3.944230 2.176117 2.814193 4.489224 5.829623 2.492039 4.351624 3.836788 1.784448 0.000000 3.935789 2.121311 3.518229 2.189920 3.937884 1.100686 3.428132 4.741786 2.668229 2.463668 3.813536 2.529259 2.493109 4.176508 4.981944 0.000000 4.303132 2.116558 2.847005 2.180900 3.368264 1.112184 2.778038 4.270476 3.231742 3.670593 2.629795 2.480325 3.093064 4.058703 4.181888 1.783287 0.000000 3.503770 2.118619 2.854829 3.376651 2.185142 2.781680 1.111239 4.278007 3.170317 4.466518 2.638892 4.190315 4.065329 3.093950 2.484782 3.774054 2.610618 0.000000 2.273270 2.089376 3.528355 3.929535 2.206938 3.403099 1.101945 4.756908 2.500163 4.026786 3.830471 4.974941 4.161348 2.494888 2.566070 4.204128 3.755924 1.794500 0.000000 7.049635 5.008194 2.202755 2.814424 3.529797 4.266122 4.757717 1.106218 6.249409 6.908484 2.527330 2.617873 3.114397 3.806095 3.825580 4.948159 4.482337 4.983870 5.675376 0.000000 6.193757 4.561373 2.194562 2.835330 2.828677 4.255769 4.249937 1.107021 5.589255 6.355573 3.098870 3.205340 2.595847 2.593091 3.191872 4.927549 4.828107 4.830599 4.930415 1.788143 0.000000 6.739746 5.006032 2.198644 3.526667 2.814712 4.755395 4.260953 1.106035 6.227240 7.222739 2.519671 3.823757 3.801811 3.121833 2.615046 5.659866 4.969728 4.484237 4.972299 1.788387 1.786602 0.000000 3.179803 2.836302 5.417859 4.319692 5.295193 2.954474 4.240396 6.759350 2.199942 1.105365 5.686735 4.819543 4.414881 5.413569 6.274849 2.295601 3.369949 4.585051 4.536434 7.132238 6.846042 7.581427 0.000000 3.173172 2.842803 5.006876 3.802285 4.882145 2.962305 4.245477 6.089211 2.199500 1.105531 5.602768 4.390207 3.447788 4.659385 5.950431 2.274615 3.848654 4.948626 4.524588 6.500410 5.903769 6.992757 1.789842 0.000000 2.509336 3.388807 6.127181 5.175355 5.636241 4.047215 4.617750 7.360847 2.133011 1.099735 6.615479 5.888265 4.955304 5.455026 6.577161 3.557186 4.721039 5.235958 4.534222 7.911122 7.223981 8.131285 1.791965 1.791188 0.000000 C8H15NO 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 0 126.0917 AuxInfo=1/0/N:8,10,4,5,6,7,3,9,2,1/E:(3,4)(5,6)/CRV:8.3,10.1/rA:25O1NCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s4;s2s5;s3;s1s2;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.6633560 0.7934602 0.6730292 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= 4095 NPrTT= 20355 LenC2= 3954 LenP2D= 14026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.03D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.975021629988 -442.911175399246 0.063846230742 -443.136065312178 -0.224889912932 -443.122427859098 0.013637453080 -443.214539729291 -0.092111870194 -443.252830245682 -0.038290516391 -443.253202811862 -0.000372566179 -443.253256545992 -0.000053734130 -443.253257481381 -0.000000935389 -443.253149091864 0.000108389517 -443.253149390631 -0.000000298766 -443.253149208668 0.000000181963 -443.253149477175 -0.000000268507 -443.253149485418 -0.000000008243 -443.253149485537 -0.000000000118 -443.253149485582 -0.000000000046 -443.253149485587 -0.000000000004 -443.253149486 17 4.409707884161e+02 -2.154220197408e+03 7.087067890505e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388156. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 1.22D+02 7.10D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 3.40D+01 1.87D+00. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 3.03D-02 1.95D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 1.11D-05 2.95D-04. 31 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 5.26D-10 3.71D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 3.80D-14 2.70D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 334 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.538 -1.655 92.596 -4.757 1.160 75.247 169.813 -17.865 158.853 -18.642 8.393 130.356 (Enter /mnt/data/applications/G09/g09/l716.exe) PT815.200S 2017-06-13T11:38:53.000+02:00 -18.71604 -14.02156 -9.98849 -9.93802 -9.92159 -9.90833 -9.90169 -9.89552 -9.89491 -9.88699 -0.93036 -0.84895 -0.73886 -0.69476 -0.66996 -0.63753 -0.57950 -0.56966 -0.51998 -0.48515 -0.43511 -0.41938 -0.40900 -0.40272 -0.39193 -0.37992 -0.37582 -0.35748 -0.34941 -0.33507 -0.32788 -0.32015 -0.31258 -0.30416 -0.28745 -0.28017 -0.27477 -0.19362 -0.18744 -0.01079 0.07140 0.08376 0.09302 0.09822 0.10704 0.11015 0.12172 0.12763 0.13332 0.13906 0.14911 0.15937 0.16612 0.17126 0.17497 0.18203 0.19279 0.19484 0.19950 0.20704 0.22386 0.22778 0.23667 0.24855 0.25621 0.26896 0.27437 0.28817 0.29731 0.31283 0.31897 0.33300 0.33415 0.35213 0.36315 0.37898 0.38543 0.40325 0.43845 0.45675 0.46134 0.46353 0.48994 0.49412 0.50896 0.51990 0.55294 0.58135 0.64889 0.67998 0.73558 0.75435 0.78365 0.83266 0.84439 0.86417 0.88189 0.91613 0.94389 0.94627 0.96918 1.01091 1.02888 1.04764 1.06264 1.07838 1.08328 1.10730 1.11438 1.16088 1.16982 1.17389 1.18734 1.23127 1.23493 1.29915 1.37810 1.45683 1.47192 1.66164 22.40581 22.46915 22.57735 22.58872 22.62020 22.64353 22.66827 22.67683 31.49266 41.56336 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 O N C C C C C C C C H H H H H H H H H H H H H H H -0.297626 -0.092331 -0.010154 -0.390472 -0.396247 -0.410191 -0.404541 -0.725108 0.232682 -0.795411 0.193123 0.200050 0.200327 0.207002 0.201258 0.233238 0.210522 0.206836 0.266727 0.212538 0.211699 0.215662 0.233332 0.230512 0.266575 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.297626 -0.092331 0.182969 0.009905 0.012013 0.033569 0.069022 -0.085210 0.232682 -0.064993 0.00000 -1.22026142e+00 1.21763316e+00 4.12816025e-01 1.15538364e+02 -1.65546873e+00 9.25955650e+01 -4.75695666e+00 1.15994618e+00 7.52473605e+01 -24.2380 -14.5521 0.0002 0.0003 0.0005 12.8278 39.7604 98.3794 161.4220 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 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 39.7299 98.3257 161.3967 168.3159 176.9365 217.4663 279.8695 310.9774 333.5408 346.4917 433.0493 451.5619 463.1773 539.7606 566.5674 596.2596 696.9610 778.5120 802.4617 885.7630 927.7697 952.2984 960.1279 967.7478 996.0266 1014.8565 1028.7987 1056.4008 1093.5012 1132.6811 1147.6590 1156.4133 1206.7046 1233.5694 1256.8875 1263.5666 1297.2705 1306.1265 1331.6858 1341.1548 1349.6104 1362.0986 1375.6696 1390.0440 1420.7157 1449.1581 1450.8440 1461.4376 1468.7188 1472.7059 1475.0286 1478.7746 1484.9285 1590.6198 2939.7719 2942.7413 2953.3797 2968.6052 2973.1582 2980.3722 2987.2781 3035.6812 3042.7258 3064.3216 3068.6647 3073.2466 3085.2957 3093.2349 3129.6035 4.0873 3.4750 1.6772 2.7062 1.2995 1.0691 2.0680 2.6166 3.8133 2.2546 1.9329 2.7056 2.9238 3.3297 3.2968 2.8244 3.1421 2.2764 1.5373 2.0541 2.0425 1.3837 1.4515 2.0890 1.9556 1.6724 1.6578 1.9441 2.5202 2.1997 1.7212 1.5547 2.3629 1.5673 1.2911 1.7490 1.3410 1.3182 1.2630 1.4343 1.5589 1.4281 1.2179 1.2178 3.0260 1.0908 1.0908 1.0909 1.0769 1.0865 1.0491 1.0584 1.0759 6.3674 1.0811 1.0728 1.0697 1.0371 1.0587 1.0598 1.0383 1.1022 1.1021 1.0991 1.0993 1.0985 1.0928 1.0904 1.0977 0.0038 0.0198 0.0257 0.0452 0.0240 0.0298 0.0954 0.1491 0.2499 0.1595 0.2136 0.3251 0.3696 0.5715 0.6235 0.5916 0.8993 0.8129 0.5833 0.9495 1.0358 0.7393 0.7884 1.1527 1.1431 1.0148 1.0338 1.2783 1.7755 1.6628 1.3357 1.2250 2.0272 1.4052 1.2017 1.6453 1.3297 1.3249 1.3196 1.5200 1.6730 1.5611 1.3579 1.3863 3.5986 1.3497 1.3528 1.3728 1.3687 1.3884 1.3448 1.3636 1.3977 9.4918 5.5050 5.4735 5.4974 5.3851 5.5137 5.5466 5.4590 5.9846 6.0119 6.0809 6.0994 6.1127 6.1287 6.1468 6.3348 0.6596 4.3394 1.5706 0.9170 1.3262 0.0655 0.7298 3.3230 2.4593 4.8200 1.0873 2.3446 1.4994 6.2991 4.7564 4.2657 1.5124 0.0410 0.1899 1.3757 3.6915 13.3380 5.9838 41.6844 1.0763 6.1686 4.5298 10.1153 8.6747 0.1866 5.3192 3.9968 4.3807 98.7142 3.9049 35.1691 29.3234 2.6697 0.5641 0.3616 10.0004 12.7030 24.9963 9.6353 139.5847 4.2696 39.7347 10.9784 13.5163 38.0277 14.0043 6.4180 3.8788 284.0196 3.6970 51.8334 61.2156 25.3702 42.2255 46.6854 9.5158 36.7673 48.0700 70.7131 40.8060 19.0633 7.4442 22.7552 10.9135 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.13 -0.01 0.17 -0.02 0.00 -0.19 -0.04 0.00 0.05 -0.06 0.00 -0.05 -0.06 0.01 -0.07 0.00 0.01 -0.17 0.00 -0.01 -0.18 -0.13 0.00 0.21 0.07 0.00 0.04 0.11 -0.01 0.13 0.10 -0.01 0.08 -0.03 0.00 -0.01 -0.16 -0.02 -0.07 -0.16 0.05 -0.08 -0.03 0.00 -0.04 -0.02 0.00 -0.25 0.09 0.05 -0.15 0.08 -0.05 -0.17 -0.02 0.01 -0.25 -0.10 0.00 0.29 -0.27 0.01 0.19 -0.10 0.00 0.28 -0.02 0.01 0.14 0.21 -0.02 0.05 0.16 -0.01 0.27 0.12 -0.01 0.24 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.02 0.11 0.00 0.02 -0.09 0.01 -0.05 0.08 -0.01 -0.04 -0.07 0.01 0.07 -0.03 0.01 -0.01 0.03 -0.13 0.02 -0.25 -0.02 -0.09 -0.01 0.00 -0.01 0.21 -0.02 0.13 0.11 0.02 0.11 -0.09 -0.01 0.00 -0.17 0.01 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