Gaussian 09 GINC-KIMIK2101 CBGUSER 000157312 EM64L-G09RevD.01 31-Aug-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 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,12,10,8,9,5,6,7,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30OO1NCCCC3CCC3CCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s3;s3;s4;s8;s9;s10;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12180.inp" -scrdir="/scratch/" chk=000157312.chk nprocshared=8 mem=21GB #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 000157312 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 6 7 7 4 8 9 5 7 10 6 14 15 16 17 11 18 19 12 20 21 13 22 23 24 25 26 27 28 29 30 1.4328 1.3725 1.2222 1.457 1.4641 1.464 1.5204 1.512 1.4964 1.51 1.0882 1.0896 1.0945 1.0947 1.5193 1.0896 1.0961 1.5193 1.0952 1.0969 1.3373 1.0884 1.0956 1.0945 1.0963 1.091 1.0894 1.1012 1.0867 1.0798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 4 4 8 3 3 3 5 5 7 4 4 4 6 6 14 1 1 1 5 5 16 1 1 2 3 3 3 11 11 18 3 3 3 12 12 20 4 4 13 8 8 8 23 23 24 9 9 9 26 26 27 10 10 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 7 8 9 9 5 7 10 7 10 10 6 14 15 14 15 15 5 16 17 16 17 17 2 4 4 11 18 19 18 19 19 12 20 21 20 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 30 109.9364 110.6218 110.6204 110.2799 112.5487 109.1566 111.4529 101.5337 114.0315 107.4349 102.7015 120.4008 116.6727 106.4236 102.6282 106.0061 104.7505 109.2024 108.616 112.1382 113.457 108.5169 123.8976 109.4774 126.5962 111.1822 118.2405 110.1582 104.8686 105.4829 106.0218 111.1819 111.4168 111.4635 110.2411 109.6203 102.6036 124.0255 117.9449 118.0248 111.8269 112.6822 109.5424 109.0649 107.0072 106.4224 113.045 118.2565 105.6171 113.4159 101.6887 102.3282 118.6995 125.8157 115.4847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 7 6 6 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 3 7 7 7 10 10 10 3 3 5 5 10 10 3 3 5 5 7 7 4 4 4 14 14 14 15 15 15 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 22 1 1 1 1 1 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 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 6 6 6 7 7 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 5 16 17 2 4 5 7 10 5 7 10 11 18 19 11 18 19 12 20 21 12 20 21 6 14 15 6 14 15 6 14 15 1 2 1 2 1 2 13 22 13 22 13 22 1 16 17 1 16 17 1 16 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 29 30 -21.6478 -141.9354 99.8887 -177.233 0.9301 51.929 -59.998 -178.5076 -70.57 177.503 58.9934 178.589 -60.0441 62.0227 -58.7135 62.6534 -175.2797 58.5842 -178.0107 -64.0524 -64.1142 59.2909 173.2492 -147.8714 94.2067 -36.5241 -31.2966 -149.2185 80.0507 83.9053 -34.0167 -164.7474 138.7751 -43.124 19.7493 -162.1499 -100.233 77.8678 -120.4704 58.716 8.3096 -172.504 119.9939 -60.8197 33.0377 151.3515 -85.2622 160.4281 -81.2582 42.1281 -88.4327 29.881 153.2674 -46.3913 76.8901 -164.8486 -175.2883 -52.0069 66.2545 73.0047 -163.7139 -45.4525 -92.5652 43.4009 157.0994 143.36 -80.6739 33.0246 31.1284 167.0945 -79.207 179.5599 -0.5434 0.3742 -179.7292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 180 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6119 LenP2D= 21284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.77D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00511 0.00582 0.00686 0.00792 0.00843 0.01097 0.01198 0.01432 0.01825 0.02689 0.02915 0.02939 0.03755 0.03929 0.04291 0.04383 0.05068 0.05227 0.05425 0.05526 0.05542 0.05687 0.05736 0.05805 0.05844 0.06569 0.07097 0.08856 0.09847 0.10199 0.10554 0.11378 0.11673 0.12890 0.13247 0.13616 0.15461 0.15778 0.15970 0.15990 0.16001 0.16002 0.16014 0.16026 0.16198 0.19280 0.21302 0.21997 0.22533 0.22644 0.24336 0.26230 0.26630 0.28676 0.29980 0.30386 0.31207 0.32085 0.32817 0.33428 0.33976 0.34105 0.34168 0.34186 0.34270 0.34301 0.34344 0.34404 0.34621 0.34829 0.34888 0.34922 0.35012 0.35061 0.35272 0.35907 0.36137 0.37937 0.39481 0.41721 0.47640 0.58028 0.94102 RFO step: Lambda=-2.14167118D-07. 1 2 3 0.00238781 0.00000348 0.00000000 0.00000234 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 2.83233 2.65718 2.34028 2.78990 2.80169 2.80211 2.95949 2.98465 2.89620 2.91242 2.08224 2.08608 2.08050 2.08555 2.91287 2.11281 2.08725 2.93548 2.08942 2.08752 2.56113 2.07784 2.08524 2.08802 2.08900 2.08731 2.08921 2.09051 2.07003 2.07162 1.92275 2.02808 2.03764 2.02051 2.05196 1.91510 1.90880 1.77831 1.99370 1.79151 1.82456 1.97302 1.89716 1.95742 1.92557 1.88534 1.84175 1.85406 1.86894 1.99746 1.97075 1.92067 2.12955 1.91529 2.23793 1.96810 1.96628 1.88035 1.90245 1.87972 1.86180 2.03930 1.87814 1.88261 1.90015 1.90174 1.85325 2.22812 1.95905 2.09545 1.91768 1.96309 1.91575 1.89527 1.89520 1.87524 1.94902 1.95159 1.91474 1.88901 1.88002 1.87662 2.10369 2.15126 2.02822 -0.31929 -2.44656 1.78452 -3.09813 0.01486 1.07082 -0.94903 -2.90160 -1.41167 2.85167 0.89910 2.71275 -1.40787 0.64087 -1.08144 1.08112 3.12986 1.38129 -2.75954 -0.76680 -1.10405 1.03831 3.03105 -2.55490 1.59457 -0.49860 -0.46161 -2.59532 1.59469 1.45621 -0.67750 -2.77067 2.47289 -0.69957 0.28589 -2.88657 -1.78223 1.32849 -2.30255 0.87553 0.03829 -3.06682 1.94806 -1.15704 0.48845 2.52033 -1.54735 2.63234 -1.61897 0.59654 -1.54830 0.48358 2.69908 -0.94264 1.17084 -3.02558 -3.14003 -1.02654 1.06022 1.12960 -3.04010 -0.95333 -1.09200 1.02765 3.10810 3.06025 -1.10328 0.97717 1.04620 -3.11733 -1.03688 -3.10610 0.04194 -0.00353 -3.13867 -0.00012 0.00007 0.00000 0.00001 -0.00008 -0.00004 0.00003 0.00005 0.00002 0.00005 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00007 0.00000 0.00000 0.00005 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00002 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00022 0.00011 -0.00001 -0.00009 0.00007 -0.00018 -0.00019 0.00014 -0.00005 -0.00002 -0.00001 -0.00008 -0.00005 0.00000 -0.00004 0.00002 0.00000 0.00016 0.00000 -0.00007 0.00001 0.00002 0.00003 -0.00004 -0.00004 0.00010 0.00007 -0.00019 0.00000 0.00002 0.00014 0.00006 0.00036 0.00040 -0.00037 0.00027 0.00040 -0.00002 -0.00015 -0.00010 0.00018 -0.00021 -0.00012 0.00033 -0.00019 0.00000 -0.00007 0.00003 0.00016 -0.00004 -0.00021 0.00015 0.00000 -0.00011 0.00011 -0.00007 0.00017 0.00010 -0.00011 0.00001 -0.00011 -0.00044 0.00041 -0.00013 0.00008 -0.00008 0.00024 -0.00025 0.00008 0.00016 -0.00016 -0.00023 0.00031 0.00006 -0.00005 0.00008 -0.00021 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0.00013 -0.00011 -0.00009 0.00034 -0.00007 -0.00008 0.00024 0.00012 0.00000 -0.00020 -0.00007 -0.00001 0.00011 0.00007 -0.00020 0.00017 -0.00011 -0.00002 -0.00007 0.00007 -0.00024 -0.00017 0.00000 0.00000 0.00036 0.00010 0.00005 0.00020 -0.00015 -0.00014 -0.00005 0.00009 0.00011 0.00013 -0.00024 0.00018 0.00001 -0.00013 -0.00001 -0.00009 0.00003 -0.00013 0.00007 0.00009 0.00005 0.00002 -0.00011 -0.00001 0.00004 -0.00003 0.00005 0.00024 0.00028 0.00025 -0.00025 -0.00005 0.00008 0.00016 -0.00064 -0.00051 -0.00043 0.00177 0.00145 0.00147 0.00243 0.00210 0.00212 0.00210 0.00212 0.00225 0.00150 0.00152 0.00165 -0.00027 -0.00035 -0.00049 -0.00027 -0.00035 -0.00049 -0.00027 -0.00035 -0.00049 0.00015 -0.00039 0.00035 -0.00019 0.00004 -0.00050 0.00031 0.00012 0.00025 0.00006 0.00025 0.00005 0.00016 0.00018 0.00000 0.00040 0.00041 0.00024 0.00017 0.00018 0.00000 -0.00037 -0.00026 -0.00030 0.00002 0.00014 0.00010 -0.00028 -0.00017 -0.00020 0.00013 0.00017 0.00013 -0.00005 -0.00002 -0.00006 -0.00006 -0.00003 -0.00007 0.00024 -0.00002 0.00046 0.00020 -0.00060 0.00019 -0.00003 -0.00013 -0.00032 -0.00029 -0.00009 0.00023 0.00007 0.00022 -0.00004 -0.00003 -0.00003 0.00003 0.00008 0.00001 0.00000 0.00027 0.00001 -0.00003 0.00009 -0.00001 0.00006 0.00002 -0.00007 0.00013 0.00010 -0.00020 0.00000 -0.00004 0.00026 0.00015 0.00060 0.00046 -0.00056 0.00040 0.00029 -0.00011 0.00018 -0.00018 0.00009 0.00003 -0.00001 0.00033 -0.00039 -0.00008 -0.00009 0.00014 0.00023 -0.00024 -0.00004 0.00004 -0.00002 -0.00018 0.00019 -0.00031 0.00000 0.00010 -0.00011 0.00037 -0.00001 -0.00039 0.00061 -0.00028 -0.00006 -0.00013 0.00033 -0.00014 0.00021 -0.00008 0.00002 -0.00022 0.00018 0.00005 -0.00014 0.00011 -0.00034 -0.00031 0.00070 -0.00061 0.00045 0.00014 0.00008 -0.00009 0.00001 0.00011 0.00037 0.00014 0.00030 -0.00015 0.00061 0.00081 0.00065 -0.00132 -0.00112 -0.00128 0.00177 0.00138 0.00143 0.00374 0.00334 0.00339 0.00410 0.00424 0.00478 0.00230 0.00243 0.00298 -0.00023 -0.00071 -0.00063 -0.00010 -0.00058 -0.00050 -0.00029 -0.00078 -0.00070 -0.00035 -0.00083 0.00016 -0.00032 0.00007 -0.00042 0.00038 0.00052 0.00003 0.00018 -0.00012 0.00002 0.00004 0.00001 -0.00017 0.00032 0.00030 0.00011 0.00018 0.00016 -0.00003 -0.00009 -0.00016 -0.00004 0.00022 0.00015 0.00027 0.00009 0.00002 0.00014 0.00062 -0.00063 -0.00019 0.00014 -0.00111 -0.00067 -0.00015 -0.00140 -0.00096 0.00028 0.00026 0.00013 0.00011 2.83173 2.65737 2.34025 2.78977 2.80137 2.80183 2.95940 2.98488 2.89627 2.91264 2.08220 2.08605 2.08047 2.08558 2.91295 2.11282 2.08724 2.93575 2.08943 2.08749 2.56122 2.07783 2.08529 2.08804 2.08893 2.08745 2.08931 2.09031 2.07002 2.07158 1.92301 2.02823 2.03823 2.02097 2.05141 1.91550 1.90909 1.77820 1.99389 1.79134 1.82465 1.97305 1.89715 1.95775 1.92518 1.88527 1.84166 1.85420 1.86918 1.99721 1.97071 1.92071 2.12953 1.91511 2.23812 1.96779 1.96628 1.88045 1.90233 1.88009 1.86179 2.03890 1.87874 1.88233 1.90010 1.90161 1.85358 2.22798 1.95926 2.09538 1.91770 1.96286 1.91593 1.89532 1.89506 1.87536 1.94869 1.95128 1.91544 1.88839 1.88048 1.87676 2.10376 2.15117 2.02823 -0.31919 -2.44619 1.78466 -3.09784 0.01471 1.07143 -0.94822 -2.90095 -1.41298 2.85055 0.89782 2.71453 -1.40649 0.64230 -1.07771 1.08446 3.13325 1.38539 -2.75530 -0.76201 -1.10175 1.04074 3.03403 -2.55512 1.59387 -0.49923 -0.46171 -2.59590 1.59419 1.45592 -0.67828 -2.77137 2.47254 -0.70040 0.28605 -2.88689 -1.78217 1.32807 -2.30217 0.87605 0.03832 -3.06665 1.94794 -1.15702 0.48848 2.52034 -1.54752 2.63266 -1.61867 0.59665 -1.54813 0.48373 2.69905 -0.94273 1.17068 -3.02562 -3.13981 -1.02639 1.06049 1.12970 -3.04008 -0.95319 -1.09138 1.02702 3.10791 3.06039 -1.10439 0.97650 1.04605 -3.11873 -1.03784 -3.10582 0.04221 -0.00340 -3.13855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000022 0.009429 0.002388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.343128e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 6 7 7 4 8 9 5 7 10 6 14 15 16 17 11 18 19 12 20 21 13 22 23 24 25 26 27 28 29 30 1.4988 1.4061 1.2384 1.4764 1.4826 1.4828 1.5661 1.5794 1.5326 1.5412 1.1019 1.1039 1.101 1.1036 1.5414 1.1181 1.1045 1.5534 1.1057 1.1047 1.3553 1.0995 1.1035 1.1049 1.1055 1.1046 1.1056 1.1063 1.0954 1.0963 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 4 4 8 3 3 3 5 5 7 4 4 4 6 6 14 1 1 1 5 5 16 1 1 2 3 3 3 11 11 18 3 3 3 12 12 20 4 4 13 8 8 8 23 23 24 9 9 9 26 26 27 10 10 29 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 7 8 9 9 5 7 10 7 10 10 6 14 15 14 15 15 5 16 17 16 17 17 2 4 4 11 18 19 18 19 19 12 20 21 20 21 21 13 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 30 110.1656 116.2003 116.7481 115.7666 117.5687 109.727 109.3662 101.8894 114.2309 102.6461 104.5396 113.0458 108.699 112.1519 110.3271 108.0221 105.5246 106.2299 107.0825 114.4459 112.9155 110.0463 122.0141 109.7383 128.2238 112.7639 112.6597 107.736 109.0021 107.7 106.6735 116.8431 107.6092 107.8658 108.8709 108.9616 106.1834 127.6617 112.2453 120.0607 109.8751 112.4766 109.7643 108.591 108.587 107.4436 111.6709 111.8179 109.7068 108.2321 107.7175 107.5222 120.5324 123.2583 116.2083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 6 6 8 8 8 9 9 9 4 4 4 9 9 9 4 4 4 8 8 8 3 3 3 7 7 7 10 10 10 3 3 5 5 10 10 3 3 5 5 7 7 4 4 4 14 14 14 15 15 15 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 22 1 1 1 1 1 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 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 6 6 6 7 7 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 5 16 17 2 4 5 7 10 5 7 10 11 18 19 11 18 19 12 20 21 12 20 21 6 14 15 6 14 15 6 14 15 1 2 1 2 1 2 13 22 13 22 13 22 1 16 17 1 16 17 1 16 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 29 -18.2942 -140.1776 102.2455 -177.5099 0.8515 61.3535 -54.3756 -166.2496 -80.8825 163.3884 51.5144 155.4293 -80.6651 36.7193 -61.9622 61.9435 179.3279 79.1419 -158.1101 -43.9343 -63.2574 59.4906 173.6665 -146.3848 91.3624 -28.5676 -26.4481 -148.7009 91.3691 83.4349 -38.818 -158.7479 141.6864 -40.0822 16.3804 -165.3882 -102.1144 76.117 -131.9261 50.1644 2.1936 -175.7159 111.6158 -66.2937 27.9859 144.4041 -88.6567 150.8219 -92.7599 34.1793 -88.7113 27.7068 154.6461 -54.0095 67.0842 -173.3528 -179.9103 -58.8166 60.7464 64.7215 -174.1848 -54.6219 -62.5672 58.8801 178.081 175.3394 -63.2133 55.9877 59.9427 -178.61 -59.409 -177.9665 2.4033 -0.2021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,10,8,9,5,6,7,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30OO1NCCCC3CCC3CCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s3;s3;s4;s8;s9;s10;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.291002 0.000000 3.498511 2.877055 0.000000 2.356695 2.446073 1.457042 0.000000 2.331210 3.526990 2.476568 1.520354 0.000000 1.432767 3.469601 3.626461 2.366653 1.509982 0.000000 1.372543 1.222174 2.419716 1.512012 2.348813 2.297342 0.000000 3.655749 3.217696 1.464062 2.401889 2.829822 3.865906 2.838235 0.000000 4.671359 4.282785 1.464045 2.401854 3.016696 4.429309 3.731367 2.402661 0.000000 3.196241 3.105313 2.440726 1.496430 2.530573 3.109745 2.425148 3.739414 2.863783 0.000000 5.133533 4.323203 2.461510 3.756391 4.262786 5.379261 4.218577 1.519254 2.867907 4.901666 0.000000 4.823994 5.119356 2.461533 2.869501 2.657152 4.159130 4.272376 2.923511 1.519304 3.449279 3.547365 0.000000 3.875115 4.319715 3.508095 2.503414 2.883149 3.351460 3.490789 4.750526 3.526425 1.337265 5.925538 3.675280 0.000000 3.240033 4.508666 3.129339 2.273803 1.088218 2.096054 3.331341 3.627023 3.191298 2.794123 4.922732 2.430997 2.649877 0.000000 2.726624 3.898082 2.692348 2.232954 1.089635 2.046159 2.826450 2.459828 3.236718 3.498902 3.818067 2.692102 3.938316 1.739382 0.000000 2.069353 4.254471 4.399561 3.310478 2.173357 1.094472 3.153423 4.332946 5.160910 4.178293 5.800591 4.669379 4.336924 2.601735 2.226531 0.000000 2.062158 3.982200 4.262656 2.856676 2.189591 1.094678 2.874768 4.766487 4.922587 3.065851 6.269202 4.648096 2.948255 2.370873 2.969158 1.776846 0.000000 3.740588 3.925711 2.200094 2.772703 2.578515 3.642221 3.291879 1.089615 2.789595 4.181367 2.084455 2.708756 4.974654 3.260448 1.840943 3.873219 4.614699 0.000000 3.242547 2.600218 2.109706 2.673506 3.180747 3.818435 2.474301 1.096070 3.358565 4.050279 2.097275 3.933336 5.170415 4.157950 2.822096 4.234402 4.769063 1.745820 0.000000 5.559970 4.903858 2.124593 3.365845 4.002001 5.419092 4.539703 2.668149 1.095207 3.853917 2.499433 2.158501 4.561051 4.204680 4.036530 6.090820 5.981311 3.126062 3.654171 0.000000 5.064490 4.575664 2.126492 2.709446 3.504734 4.808632 4.077683 3.367960 1.096935 2.552292 3.829434 2.151924 3.048992 3.516567 3.990820 5.664281 5.081351 3.828672 4.207730 1.710858 0.000000 3.767433 3.027446 2.803164 2.224960 3.520502 3.998120 2.775271 4.164023 3.288942 1.088408 5.147609 4.212133 2.083421 3.872452 4.415595 5.084006 3.937039 4.817798 4.368021 4.098917 2.803986 0.000000 5.516078 4.254819 2.648160 4.027551 4.858353 5.929670 4.407759 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164 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85931 0.95348 0.85950 1.20902 1.15920 1.08145 0.36210 0.31085 0.22459 1.13250 0.85915 0.97722 0.84734 1.17356 1.13166 1.08443 0.39650 0.29859 0.28528 1.15939 0.83075 0.83370 0.78477 0.88985 0.96336 1.17454 0.02907 0.05643 0.33129 1.17423 0.81387 0.73839 0.49761 0.84207 0.90295 0.89041 -0.04258 0.00978 -0.07438 1.17414 0.81405 0.72197 0.63071 0.88334 0.94426 0.89630 0.09417 0.25946 0.13842 1.17430 0.81410 0.74261 0.62739 0.94905 0.78859 0.89383 0.11880 0.11398 0.14520 1.17452 0.81380 0.80088 0.21828 0.80041 0.87994 0.80390 0.16503 0.12682 0.09104 1.17423 0.81417 0.73111 0.60637 0.89734 0.88134 0.89494 0.08894 0.15093 0.14076 1.17424 0.81415 0.73148 0.63443 0.92373 0.84414 0.89853 0.20354 0.10577 0.12216 1.17442 0.81390 0.76009 0.47898 0.78436 0.88625 0.93264 0.17475 0.06366 0.11863 1.17420 0.81428 0.72460 0.68661 0.87581 0.92002 0.93344 0.13778 0.22950 0.25073 1.17418 0.81425 0.72611 0.67548 0.92781 0.91424 0.89721 0.23437 0.23312 0.13894 1.17441 0.81419 0.75588 0.58271 0.78479 0.90452 0.94449 0.25061 0.14242 0.19919 0.52008 0.23897 0.52017 0.22401 0.52002 0.25097 0.52045 0.24808 0.52683 0.29996 0.51944 0.21840 0.52163 0.22448 0.51864 0.22961 0.51428 0.21339 0.51145 0.24366 0.51796 0.26542 0.51440 0.26385 0.51960 0.25207 0.51908 0.23952 0.51465 0.25300 0.51617 0.26540 0.52187 0.25390 -1.4503 4.4800 -3.2767 5.7368 -79.9451 -83.8042 -78.0614 7.6920 -1.2911 5.0951 0.6585 -3.2006 2.5421 7.6920 -1.2911 5.0951 10.6226 2.8866 6.4755 -1.3272 9.0566 1.6241 15.2301 4.7524 -1.4357 0.9124 -1474.1104 -973.6987 -485.3190 -10.7477 -15.7633 25.1237 22.3928 -11.8175 22.3859 -409.4624 -318.9229 -253.5420 3.0436 -1.9424 4.9414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,10,8,9,5,6,7,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30OO1NCCCC3CCC3CCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s3;s3;s4;s8;s9;s10;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314553 0.000000 3.617334 2.982808 0.000000 2.443721 2.539426 1.476351 0.000000 2.420370 3.646985 2.602385 1.566094 0.000000 1.498802 3.561886 3.760331 2.457600 1.541189 0.000000 1.406120 1.238421 2.499654 1.579410 2.442619 2.382569 0.000000 3.895575 3.269691 1.482589 2.512063 3.175129 4.182448 2.961945 0.000000 4.911582 4.353699 1.482815 2.519701 3.365491 4.760262 3.860317 2.511600 0.000000 3.244983 3.110218 2.455423 1.532602 2.602244 3.220063 2.429667 3.815999 2.914410 0.000000 5.237845 4.070404 2.518450 3.828470 4.688145 5.689416 4.155764 1.541426 3.071998 4.883542 0.000000 5.552849 5.522186 2.586880 3.329536 3.481974 5.020389 4.796210 3.168599 1.553390 3.880344 3.842144 0.000000 3.879900 4.272646 3.634821 2.593054 3.024737 3.459284 3.474074 4.989883 3.794119 1.355294 6.132328 4.414590 0.000000 3.355571 4.580075 3.160720 2.240053 1.101874 2.206817 3.389735 3.934689 3.468855 2.769716 5.377449 3.275664 2.749173 0.000000 2.915344 4.026614 2.679452 2.186266 1.103904 2.185378 2.932754 2.743627 3.444285 3.502564 4.255968 3.303376 4.061050 1.784762 0.000000 2.093058 4.299253 4.526594 3.389015 2.234216 1.100952 3.201975 4.659204 5.538135 4.300594 6.169765 5.603030 4.504021 2.821983 2.429959 0.000000 2.106227 4.072703 4.410955 2.974561 2.217616 1.103627 2.961652 5.078940 5.258723 3.213552 6.559449 5.542545 3.051715 2.460328 3.090281 1.806397 0.000000 4.258951 4.160144 2.173781 2.992635 3.113087 4.226229 3.622779 1.118051 2.845106 4.386438 2.179063 2.911212 5.385080 3.756558 2.350151 4.504471 5.186889 0.000000 3.225685 2.604539 2.101367 2.594736 3.202716 3.811836 2.420535 1.104523 3.430612 3.978370 2.152028 4.146936 5.175777 4.167692 2.817627 4.202889 4.768145 1.782876 0.000000 5.705188 4.768490 2.100770 3.403870 4.380345 5.729262 4.527046 2.743187 1.105674 3.759914 2.694693 2.178662 4.723769 4.561565 4.349877 6.486293 6.274330 3.187012 3.728961 0.000000 5.078788 4.520967 2.103352 2.651075 3.600503 4.889762 4.029422 3.429402 1.104670 2.414899 4.012020 2.179102 3.098750 3.517873 3.980655 5.795546 5.163720 3.852377 4.200412 1.767387 0.000000 3.799469 2.953181 2.665624 2.198589 3.562358 4.113772 2.723038 4.011628 3.090317 1.099547 4.788041 4.359182 2.130438 3.832859 4.352965 5.190687 4.135125 4.790389 4.165200 3.659778 2.506426 0.000000 5.314609 3.703811 2.734912 3.965794 5.105933 5.979507 4.083151 2.179479 3.359364 4.788575 1.103460 4.462864 6.106723 5.829703 4.876064 6.574478 6.760950 3.096710 2.514907 2.870555 4.084884 4.454490 0.000000 6.052299 4.973045 2.874612 4.319528 5.121575 6.315326 4.953418 2.213401 2.863060 5.233459 1.104934 3.429187 6.391370 5.625201 4.673689 6.821073 7.137527 2.541913 3.094461 2.220582 3.837830 5.144502 1.793300 0.000000 5.668970 4.596148 3.459952 4.631531 5.309049 6.182292 4.742745 2.179546 4.102902 5.820203 1.105452 4.674773 7.068987 6.074843 4.716587 6.502079 7.141138 2.513972 2.447272 3.747840 5.083376 5.766540 1.793675 1.781910 0.000000 5.184237 5.586162 2.911023 3.147359 2.881044 4.392874 4.666072 3.604771 2.213657 3.649940 4.595474 1.104558 3.915145 2.406814 2.816708 4.934629 4.815995 3.244363 4.408815 3.109079 2.540532 4.370085 5.215341 4.360269 5.382564 0.000000 5.769266 5.764240 2.887450 3.784584 3.783979 5.283581 5.076422 2.913896 2.216269 4.651169 3.467832 1.105564 5.303370 3.756077 3.275308 5.695185 5.972533 2.353175 3.916771 2.563471 3.112268 5.123782 4.304934 3.006072 4.099730 1.790654 0.000000 6.583305 6.454636 3.511190 4.282382 4.483621 6.015280 5.783252 4.143961 2.189922 4.567488 4.565849 1.106253 4.951552 4.121204 4.370803 6.622075 6.439611 3.917615 5.169450 2.485378 2.508305 4.947913 5.122667 3.938621 5.413067 1.785374 1.783961 0.000000 4.757895 4.931616 4.486798 3.572470 4.119178 4.448737 4.313847 5.902214 4.499250 2.131942 6.919961 5.196114 1.095410 3.799679 5.154215 5.490727 3.902691 6.373363 6.101722 5.312771 3.621641 2.462588 6.776546 7.133190 7.902835 4.762776 6.162882 5.573904 0.000000 3.929349 4.850790 4.055161 2.908408 2.733631 3.105727 3.852614 5.278088 4.192017 2.160600 6.565368 4.449975 1.096252 2.165235 3.765180 4.019067 2.578240 5.461709 5.458545 5.228812 3.640434 3.126842 6.701426 6.806355 7.436496 3.708798 5.281725 5.009911 1.860743 0.000000 0.9941645 0.6851287 0.5444272 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= 163 163 163 163 163 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 31699 LenC2= 6080 LenP2D= 20882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.26D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.267204821771 -595.372193745954 -0.104988924184 -595.437183927852 -0.064990181898 -594.926532973062 0.510650954790 -595.541463613282 -0.614930640220 -595.571541861900 -0.030078248618 -595.586848615195 -0.015306753295 -595.587040829569 -0.000192214374 -595.587077191572 -0.000036362003 -595.587086175555 -0.000008983983 -595.586951632249 0.000134543306 -595.586951931041 -0.000000298792 -595.586951902748 0.000000028293 -595.586952063999 -0.000000161251 -595.586952096170 -0.000000032170 -595.586952096751 -0.000000000581 -595.586952096803 -0.000000000052 -595.586952096825 -0.000000000022 -595.586952097 18 5.939123428463e+02 -3.196297270439e+03 1.102979372078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 2818572288 MDV= 2726933480 LenX= 2726933480 LenY= 2726906143 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.70591160e-01 1.76257086e+00 -1.28916679e+00 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 8 8 7 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 1 1 0.021824586 -0.031644639 0.001023437 0.002241781 -0.021264384 0.017969830 -0.011698229 -0.006380028 0.008668892 -0.014931187 0.007919006 -0.009147162 0.033288056 0.009971194 -0.030999873 0.015930278 0.013870671 -0.019742394 0.001942915 -0.002465425 0.009039060 -0.017877471 -0.025879058 0.016810992 -0.001906151 0.004598096 0.002911653 -0.000422623 0.000915381 0.002565079 -0.011023055 -0.007262161 0.001020868 -0.037434756 0.042165493 -0.003691259 0.010358212 0.016184228 0.009075617 -0.003856752 0.005496753 0.004708167 -0.013249722 -0.002549826 0.005524639 0.003331386 -0.004395528 -0.003879928 0.005819921 0.004106522 0.002532505 0.005216951 0.008249712 -0.013617505 0.008562516 -0.001818506 0.002809701 -0.003046274 -0.008401793 -0.000240617 0.007603757 0.001361177 0.002922214 -0.003152818 -0.007136971 0.004543713 0.000369936 0.000558168 0.005594624 -0.004662826 0.004877684 -0.000606195 -0.001842199 -0.005449114 -0.003417661 0.007801982 -0.001871759 -0.003495132 0.005594025 -0.006506162 -0.001293282 -0.007844457 0.005644733 -0.001565129 0.003202983 0.005631963 0.003572812 -0.000140766 0.001474573 -0.009597664 0.042165493 0.011834981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -595.635128531405 -595.635141497621 -0.000012966216 -595.635141285448 0.000000212173 -595.635141553991 -0.000000268543 -595.635141573571 -0.000000019579 -595.635141577144 -0.000000003573 -595.635141577640 -0.000000000496 -595.635141577665 -0.000000000025 -595.635141577670 -0.000000000005 -595.635141578 9 5.926769187981e+02 -3.128475233363e+03 1.069975870531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884789. IVT= 101594 IEndB= 101594 NGot= 2818572288 MDV= 2726933480 LenX= 2726933480 LenY= 2726906143 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.804739 -18.758408 -13.993649 -10.024038 -9.967827 -9.965468 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13246 0.85920 0.96040 0.88204 1.16482 1.14525 1.08791 0.34391 0.34197 0.27080 1.13254 0.85911 0.97999 0.85215 1.19063 1.12589 1.05698 0.40632 0.30910 0.28315 1.15927 0.83103 0.81542 0.76285 0.87825 0.94953 1.21412 0.04859 0.08918 0.38044 1.17440 0.81391 0.73360 0.54078 0.81215 0.87099 0.87408 -0.02268 0.06042 -0.04530 1.17425 0.81417 0.72207 0.65892 0.86763 0.92615 0.88582 0.09638 0.23204 0.14922 1.17443 0.81415 0.74704 0.63521 0.93233 0.78764 0.85938 0.11254 0.11112 0.13956 1.17467 0.81382 0.80097 0.28158 0.78147 0.85495 0.78845 0.14690 0.12870 0.09244 1.17432 0.81424 0.73098 0.63126 0.89993 0.84622 0.88569 0.10270 0.11255 0.14129 1.17432 0.81422 0.73077 0.64097 0.90573 0.83194 0.89445 0.15764 0.10527 0.12893 1.17449 0.81394 0.75953 0.48922 0.80973 0.85121 0.90993 0.15327 0.09318 0.08827 1.17424 0.81433 0.72524 0.69088 0.87884 0.90924 0.91975 0.15409 0.21053 0.22544 1.17426 0.81439 0.72548 0.68370 0.91494 0.90359 0.88685 0.22374 0.20599 0.15275 1.17443 0.81424 0.75237 0.60454 0.81093 0.86804 0.93505 0.21681 0.17559 0.21393 0.51239 0.25551 0.51367 0.23547 0.51487 0.25292 0.51455 0.25520 0.51500 0.30991 0.51712 0.24481 0.51715 0.26078 0.51575 0.24572 0.50992 0.22052 0.50754 0.24805 0.51275 0.27711 0.50941 0.27715 0.51373 0.26845 0.51156 0.26793 0.50869 0.27278 0.51129 0.26683 0.51464 0.27076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N 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 H H -0.188762 -0.195855 -0.128682 0.187652 -0.526651 -0.313390 0.136049 -0.339177 -0.384252 -0.142773 -0.702586 -0.685680 -0.565931 0.232096 0.250862 0.232205 0.230241 0.175090 0.238067 0.222070 0.238525 0.269556 0.244406 0.210143 0.213437 0.217813 0.220506 0.218535 0.221881 0.214603 0.00000 -3.93546861e-01 1.62971753e+00 -1.23774234e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0003 4.1423 -3.1460 5.2969 -77.8749 -84.4929 -78.1236 7.7482 -3.1876 5.3290 2.2889 -4.3291 2.0402 7.7482 -3.1876 5.3290 16.1908 -1.8322 14.8723 -0.8285 9.8546 -1.0505 16.4386 1.8111 0.7282 1.8067 -1665.7452 -1051.8919 -508.2455 19.1253 -33.8727 38.8412 33.8453 -24.4318 34.6906 -448.0558 -353.1299 -265.1855 10.5737 -3.2546 10.0947 0 -595.6351416 5.526E-9 4.688E-5 1.7017152,-3.2185571,1.516842,5.760626,-2.3698685,3.9619547 C01 [X(C10H17N1O2)] -0.3935469 1.6297175 -1.2377423 @ 0.000041720 0.000097302 -0.000102430 0.000021320 0.000010409 0.000026556 -0.000056649 0.000048963 -0.000152417 -0.000017168 0.000001816 0.000078798 -0.000034044 0.000029341 -0.000013976 0.000051490 -0.000159426 0.000095625 -0.000056541 -0.000059594 0.000055248 0.000075263 0.000042522 0.000042109 0.000001429 -0.000122559 0.000115769 -0.000028691 -0.000054063 0.000019860 -0.000039698 0.000021769 -0.000015141 -0.000086154 0.000126882 0.000008360 0.000031569 0.000040704 -0.000006179 -0.000006923 -0.000022119 -0.000008795 0.000023004 -0.000021771 -0.000001615 -0.000004441 -0.000012394 0.000012032 0.000012214 -0.000009349 0.000005419 0.000000486 -0.000003978 -0.000009776 -0.000015970 0.000004091 0.000005782 -0.000011126 0.000034642 -0.000020877 0.000038548 0.000012360 -0.000042817 -0.000003953 0.000026099 0.000003002 -0.000014725 0.000003758 0.000013584 -0.000006459 0.000030418 -0.000009461 -0.000004388 0.000015762 0.000019457 0.000041492 -0.000026072 -0.000029759 0.000021611 -0.000020537 -0.000034649 0.000020172 -0.000025424 -0.000050778 0.000008039 0.000000815 -0.000004815 -0.000001427 -0.000010366 0.000001886 166.11249999999995 AuxInfo=1/0/N:13,11,12,10,8,9,5,6,7,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30OO1NCCCC3CCC3CCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s3;s3;s4;s8;s9;s10;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000157312 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:13,11,12,10,8,9,5,6,7,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30OO1NCCCC3CCC3CCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s3;s3;s4;s8;s9;s10;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24354.inp" -scrdir="/scratch/" chk=000157312-Freq.chk nprocshared=8 mem=21GB #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 000157312 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000334 0.000089 0.051713 0.015733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.062224e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.1873067576 164 380 164 50 50 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,10,8,9,5,6,7,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30OO1NCCCC3CCC3CCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s3;s3;s4;s8;s9;s10;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.314553 0.000000 3.617333 2.982808 0.000000 2.443720 2.539426 1.476351 0.000000 2.420369 3.646986 2.602384 1.566095 0.000000 1.498802 3.561886 3.760331 2.457600 1.541189 0.000000 1.406120 1.238421 2.499654 1.579410 2.442620 2.382570 0.000000 3.895574 3.269691 1.482589 2.512063 3.175129 4.182448 2.961945 0.000000 4.911582 4.353699 1.482815 2.519701 3.365491 4.760262 3.860317 2.511599 0.000000 3.244983 3.110218 2.455423 1.532602 2.602244 3.220063 2.429667 3.815999 2.914410 0.000000 5.237844 4.070405 2.518450 3.828470 4.688145 5.689417 4.155765 1.541426 3.071998 4.883542 0.000000 5.552848 5.522186 2.586879 3.329536 3.481973 5.020388 4.796210 3.168598 1.553390 3.880344 3.842143 0.000000 3.879900 4.272646 3.634821 2.593054 3.024737 3.459284 3.474075 4.989883 3.794119 1.355294 6.132328 4.414590 0.000000 3.355571 4.580075 3.160719 2.240053 1.101874 2.206817 3.389736 3.934689 3.468854 2.769716 5.377449 3.275663 2.749172 0.000000 2.915343 4.026615 2.679452 2.186267 1.103903 2.185377 2.932754 2.743627 3.444285 3.502564 4.255968 3.303375 4.061050 1.784762 0.000000 2.093057 4.299254 4.526593 3.389015 2.234215 1.100951 3.201976 4.659204 5.538135 4.300594 6.169765 5.603030 4.504021 2.821984 2.429958 0.000000 2.106226 4.072703 4.410955 2.974561 2.217617 1.103627 2.961653 5.078940 5.258724 3.213552 6.559450 5.542546 3.051715 2.460329 3.090281 1.806397 0.000000 4.258951 4.160144 2.173780 2.992635 3.113086 4.226229 3.622779 1.118051 2.845106 4.386438 2.179063 2.911211 5.385080 3.756558 2.350151 4.504471 5.186890 0.000000 3.225685 2.604539 2.101367 2.594736 3.202716 3.811837 2.420535 1.104524 3.430612 3.978370 2.152028 4.146935 5.175777 4.167692 2.817628 4.202889 4.768145 1.782876 0.000000 5.705188 4.768490 2.100770 3.403870 4.380345 5.729262 4.527046 2.743186 1.105675 3.759915 2.694692 2.178662 4.723770 4.561565 4.349877 6.486293 6.274330 3.187011 3.728960 0.000000 5.078787 4.520967 2.103352 2.651074 3.600502 4.889761 4.029422 3.429402 1.104670 2.414899 4.012020 2.179101 3.098750 3.517872 3.980655 5.795546 5.163719 3.852376 4.200412 1.767388 0.000000 3.799469 2.953181 2.665624 2.198588 3.562358 4.113772 2.723038 4.011627 3.090317 1.099547 4.788041 4.359181 2.130438 3.832858 4.352964 5.190687 4.135125 4.790388 4.165200 3.659778 2.506425 0.000000 5.314609 3.703811 2.734913 3.965794 5.105934 5.979507 4.083151 2.179480 3.359364 4.788576 1.103460 4.462864 6.106724 5.829703 4.876065 6.574479 6.760951 3.096711 2.514907 2.870555 4.084884 4.454490 0.000000 6.052298 4.973045 2.874613 4.319529 5.121575 6.315326 4.953418 2.213401 2.863060 5.233459 1.104934 3.429186 6.391370 5.625201 4.673689 6.821073 7.137528 2.541913 3.094461 2.220581 3.837830 5.144502 1.793300 0.000000 5.668970 4.596148 3.459952 4.631531 5.309049 6.182292 4.742745 2.179546 4.102902 5.820203 1.105452 4.674773 7.068987 6.074843 4.716588 6.502079 7.141138 2.513972 2.447272 3.747839 5.083376 5.766540 1.793675 1.781910 0.000000 5.184237 5.586162 2.911022 3.147360 2.881044 4.392874 4.666073 3.604770 2.213657 3.649940 4.595474 1.104558 3.915146 2.406813 2.816708 4.934629 4.815996 3.244362 4.408815 3.109079 2.540532 4.370085 5.215342 4.360268 5.382564 0.000000 5.769265 5.764240 2.887449 3.784584 3.783978 5.283580 5.076421 2.913895 2.216268 4.651168 3.467832 1.105564 5.303370 3.756076 3.275307 5.695185 5.972533 2.353174 3.916771 2.563471 3.112267 5.123781 4.304935 3.006072 4.099730 1.790653 0.000000 6.583304 6.454637 3.511190 4.282383 4.483621 6.015281 5.783253 4.143961 2.189922 4.567489 4.565849 1.106254 4.951553 4.121204 4.370804 6.622075 6.439612 3.917615 5.169450 2.485378 2.508306 4.947913 5.122667 3.938621 5.413067 1.785375 1.783961 0.000000 4.757895 4.931617 4.486797 3.572470 4.119178 4.448737 4.313847 5.902213 4.499250 2.131942 6.919961 5.196113 1.095410 3.799678 5.154214 5.490727 3.902691 6.373362 6.101722 5.312770 3.621640 2.462588 6.776546 7.133189 7.902835 4.762777 6.162881 5.573904 0.000000 3.929349 4.850791 4.055161 2.908408 2.733631 3.105726 3.852614 5.278087 4.192017 2.160600 6.565368 4.449975 1.096251 2.165234 3.765180 4.019067 2.578240 5.461709 5.458545 5.228812 3.640433 3.126841 6.701427 6.806355 7.436496 3.708799 5.281725 5.009912 1.860743 0.000000 C10H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:13,11,12,10,8,9,5,6,7,4,3,2,1/E:(2,3)(5,6)/CRV:1.3,4.3,9.3,12.1/rA:30OO1NCCCC3CCC3CCC3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s1s5;s1s2s4;s3;s3;s4;s8;s9;s10;s5;s5;s6;s6;s8;s8;s9;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9941645 0.6851287 0.5444272 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= 6328 NPrTT= 31699 LenC2= 6080 LenP2D= 20882. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.26D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -595.327549465581 -595.423118838391 -0.095569372809 -595.469698914746 -0.046580076356 -595.064809216340 0.404889698406 -595.606113674786 -0.541304458446 -595.633712253030 -0.027598578243 -595.635149052468 -0.001436799438 -595.635205713876 -0.000056661408 -595.635216144109 -0.000010430232 -595.635046853691 0.000169290417 -595.635047332332 -0.000000478641 -595.635047328412 0.000000003920 -595.635047803978 -0.000000475565 -595.635047860856 -0.000000056878 -595.635047862976 -0.000000002120 -595.635047863395 -0.000000000418 -595.635047863417 -0.000000000022 -595.635047863420 -0.000000000003 -595.635047863 18 5.926773259845e+02 -3.128475789061e+03 1.069976108455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885065. IVT= 101870 IEndB= 101870 NGot= 2818572288 MDV= 2726933204 LenX= 2726933204 LenY= 2726905867 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791961. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.13D-15 1.08D-09 XBig12= 1.49D+02 4.30D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.13D-15 1.08D-09 XBig12= 3.57D+01 1.42D+00. 90 vectors produced by pass 2 Test12= 6.13D-15 1.08D-09 XBig12= 1.12D-01 4.73D-02. 90 vectors produced by pass 3 Test12= 6.13D-15 1.08D-09 XBig12= 3.69D-05 4.69D-04. 45 vectors produced by pass 4 Test12= 6.13D-15 1.08D-09 XBig12= 3.24D-09 5.82D-06. 3 vectors produced by pass 5 Test12= 6.13D-15 1.08D-09 XBig12= 1.33D-13 7.05D-08. 2 vectors produced by pass 6 Test12= 6.13D-15 1.08D-09 XBig12= 1.24D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 410 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.076 -11.628 122.854 -4.514 0.632 105.056 194.321 -29.894 216.789 -18.796 14.462 186.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.100S 2017-08-31T03:39:14.000+02:00 -18.80473 -18.75841 -13.99362 -10.02403 -9.96783 -9.96547 -9.92298 -9.92131 -9.92112 -9.91805 -9.91142 -9.88779 -9.88144 -1.00531 -0.93890 -0.84798 -0.74541 -0.69848 -0.68607 -0.67094 -0.63406 -0.58505 -0.57467 -0.52570 -0.51585 -0.48452 -0.46937 -0.45786 -0.42202 -0.41678 -0.41503 -0.40096 -0.38863 -0.37359 -0.36910 -0.36536 -0.35855 -0.34947 -0.34414 -0.33097 -0.32322 -0.31461 -0.31081 -0.30429 -0.29607 -0.29327 -0.25350 -0.25018 -0.21948 -0.16556 -0.06358 -0.01932 0.03490 0.06449 0.07074 0.08270 0.09295 0.10493 0.11275 0.11704 0.12260 0.12559 0.12825 0.13192 0.13827 0.15068 0.15549 0.15857 0.16289 0.17152 0.17373 0.18249 0.18464 0.19610 0.20817 0.21610 0.22520 0.22791 0.23090 0.24629 0.25585 0.26105 0.26746 0.27286 0.28380 0.30201 0.30406 0.31052 0.32593 0.33118 0.34401 0.35570 0.35969 0.37274 0.37753 0.39322 0.40260 0.40936 0.41874 0.42804 0.44230 0.45433 0.47796 0.49038 0.50144 0.51183 0.52558 0.54933 0.56402 0.59140 0.61254 0.63878 0.65038 0.69728 0.75777 0.79021 0.80005 0.81290 0.84509 0.87225 0.89326 0.91457 0.92033 0.93298 0.95232 0.96504 0.97964 0.99262 1.01375 1.03392 1.05565 1.06418 1.08248 1.10302 1.11573 1.12706 1.13881 1.14887 1.17192 1.17767 1.20121 1.21877 1.23405 1.26991 1.33787 1.36130 1.38349 1.42579 1.52818 1.69243 1.76607 22.38943 22.48748 22.50727 22.52429 22.56502 22.61593 22.62834 22.65056 22.67412 22.68970 31.55561 41.50078 41.57057 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N 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 H H -0.188741 -0.195863 -0.128567 0.187790 -0.526761 -0.313377 0.135979 -0.339276 -0.384215 -0.142808 -0.702450 -0.685682 -0.565889 0.232120 0.250857 0.232200 0.230229 0.175072 0.238078 0.222050 0.238500 0.269564 0.244372 0.210106 0.213411 0.217810 0.220507 0.218538 0.221868 0.214579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.188741 -0.195863 -0.128567 0.187790 -0.043784 0.149051 0.135979 0.073874 0.076334 0.126756 -0.034561 -0.028828 -0.129442 0.00000 4.27909616e-01 1.68473226e+00 1.14954630e+00 1.26075843e+02 -1.16277370e+01 1.22854493e+02 -4.51355344e+00 6.32166212e-01 1.05055633e+02 -27.7425 -0.0001 0.0006 0.0007 2.4886 7.8399 28.5011 52.3278 83.0285 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1627 52.0115 83.0016 84.6322 111.4776 152.5736 166.1864 188.8959 211.0424 239.7702 255.9871 279.1248 301.0023 335.1962 347.5078 394.8101 439.8414 469.7641 537.7075 567.6264 615.7113 653.2341 673.1950 686.3589 764.7931 789.8300 806.6146 844.6801 891.1583 913.0130 935.4756 945.5406 958.6789 989.7701 1008.3158 1030.2714 1034.4323 1056.6678 1075.2135 1087.8364 1107.3998 1111.8202 1154.2797 1180.8686 1192.5885 1210.0201 1225.7143 1282.8150 1295.3686 1302.2200 1337.0660 1338.8556 1348.7641 1372.5527 1377.0546 1385.7768 1417.7439 1458.9151 1463.5130 1471.3406 1475.0920 1479.0905 1481.5308 1483.8060 1492.9557 1646.0929 1695.6861 2870.7368 2977.8369 2986.8587 3000.3408 3024.7119 3028.5603 3039.1121 3047.3455 3071.1938 3079.0876 3083.8914 3086.0707 3096.3856 3098.2227 3107.6597 3113.4871 3199.2037 2.3569 3.2808 3.7226 2.7315 3.3508 2.0189 3.0456 2.8818 1.1766 1.8162 2.9665 1.8439 2.2588 2.9802 2.1450 3.3495 3.5724 2.7283 3.1130 3.4215 2.5327 5.7194 4.4888 2.7223 1.1842 1.3964 1.6734 2.3392 3.4377 2.3675 1.3439 1.6236 3.1772 2.3432 2.7370 1.5592 1.5950 2.1575 2.0566 3.5612 2.1508 1.6828 1.9117 1.9054 1.4309 2.1676 2.7229 1.2176 1.2429 1.2528 1.2841 1.3169 1.2158 1.3266 1.2298 1.2255 1.1918 1.0608 1.0662 1.0749 1.0471 1.0612 1.0775 1.0724 1.0712 4.6581 12.0001 1.0713 1.0353 1.0363 1.0609 1.0588 1.0630 1.0869 1.1006 1.0985 1.0987 1.1012 1.1022 1.0602 1.1007 1.1082 1.0936 1.1135 0.0010 0.0052 0.0151 0.0115 0.0245 0.0277 0.0496 0.0606 0.0309 0.0615 0.1145 0.0846 0.1206 0.1973 0.1526 0.3076 0.4072 0.3547 0.5303 0.6495 0.5657 1.4379 1.1986 0.7556 0.4081 0.5133 0.6415 0.9833 1.6085 1.1628 0.6929 0.8553 1.7205 1.3525 1.6395 0.9751 1.0056 1.4193 1.4009 2.4830 1.5540 1.2256 1.5007 1.5654 1.1991 1.8699 2.4102 1.1805 1.2288 1.2517 1.3525 1.3909 1.3031 1.4724 1.3740 1.3866 1.4114 1.3302 1.3455 1.3710 1.3423 1.3678 1.3934 1.3912 1.4067 7.4365 20.3294 5.2018 5.4089 5.4471 5.6269 5.7073 5.7447 5.9148 6.0215 6.1046 6.1373 6.1705 6.1845 5.9887 6.2251 6.3056 6.2463 6.7149 0.5425 0.8770 1.2684 0.7480 1.2011 2.6008 3.5585 1.5971 0.3801 0.2478 3.8185 0.5919 0.2704 1.3546 0.0576 1.5685 1.1152 9.2072 4.2028 0.8417 8.4040 3.6010 2.0888 5.3423 8.3871 12.4909 6.7532 13.7203 20.0202 16.8694 64.0014 15.8998 46.7226 24.4713 14.1744 15.6540 89.0572 20.9009 5.0465 61.7565 32.8025 20.7333 19.8719 24.2822 21.0111 29.6533 20.3430 1.6769 13.2817 21.0565 1.7636 3.9864 4.7757 14.5119 22.3975 21.8596 8.5865 11.0040 8.3083 7.1297 9.8250 2.6495 21.3693 6.3932 3.7823 28.2166 235.2112 85.0160 25.0511 24.9707 39.7687 26.0809 34.4046 7.2567 4.9393 47.6430 42.1498 38.6366 30.2022 7.6026 29.6485 30.3925 2.7808 18.6774 8 8 7 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 1 1 -0.02 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