Gaussian 09 GINC-KIMIK2034 CBGUSER 000130058 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:7,8,9,12,14,10,5,15,4,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:32OONCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s3;s6;s1s10;s6;s2s11;s12s13;s1s2;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8164.inp" -scrdir="/scratch/" chk=000130058.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 000130058 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 15 15 11 15 13 15 5 6 9 5 7 8 16 17 18 10 12 19 20 21 22 23 24 25 26 27 11 28 13 14 29 14 30 31 32 1.361 1.4422 1.3609 1.4421 1.444 1.4017 1.4638 1.535 1.5296 1.5297 1.0948 1.097 1.0979 1.4019 1.411 1.0953 1.0955 1.0943 1.0952 1.0951 1.0951 1.0955 1.0957 1.0951 1.3798 1.0838 1.3761 1.3971 1.0866 1.3796 1.0841 1.0961 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A56 A57 A58 A59 11 13 5 5 6 5 5 5 7 7 8 3 3 3 4 4 17 3 3 10 4 4 4 19 19 20 4 4 4 22 22 23 3 3 3 25 25 26 6 6 11 1 1 10 6 6 14 2 2 11 12 12 13 1 1 1 2 2 31 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 15 6 9 9 7 8 16 8 16 16 4 17 18 17 18 18 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 10 13 13 14 29 29 11 14 14 13 30 30 2 31 32 31 32 32 101.0027 101.0069 121.4186 118.557 120.0214 112.092 112.0815 110.3225 110.5825 106.0237 105.3505 111.9778 110.523 110.543 110.8381 108.095 104.5863 120.1339 119.9784 119.8877 111.0579 110.7448 111.7194 107.8087 108.1388 107.1962 111.074 110.9932 110.6935 108.0453 108.0838 107.8225 111.5338 111.2079 110.6505 106.532 107.198 109.5534 118.0048 123.3745 118.6011 125.924 112.3193 121.7567 120.9517 121.7542 117.2892 112.3264 125.9286 121.7449 117.6541 120.8546 121.491 113.3447 108.6726 108.6672 108.6744 108.6726 108.72 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 15 15 11 11 11 15 15 13 13 13 6 6 6 9 9 9 5 5 9 9 5 5 5 6 6 6 7 7 7 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 3 3 12 12 3 3 10 10 6 6 28 28 1 1 10 10 6 6 29 29 2 2 11 11 1 1 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 15 15 15 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 10 13 2 31 32 11 14 1 31 32 4 17 18 4 17 18 10 12 10 12 25 26 27 25 26 27 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 28 11 28 14 29 14 29 1 13 1 13 2 14 2 14 13 30 13 30 12 30 12 30 -179.9639 -0.0246 0.0418 -120.8869 120.9645 0.0252 179.9513 -0.0421 120.8856 -120.9617 61.7991 -62.3037 -177.6093 -118.8264 117.0708 1.7651 19.3493 -160.6354 -160.0161 19.9991 -13.367 -132.1334 105.8685 166.0165 47.2501 -74.748 58.7952 -177.2783 -63.2081 -176.1676 -52.2411 61.8291 -59.1099 64.8166 178.8868 58.5994 178.3535 -62.2286 -67.2602 52.4939 171.9119 179.0333 -61.2127 58.2053 -62.3394 177.4326 57.7373 63.526 -56.702 -176.3973 177.6588 57.4308 -62.2645 -179.9735 1.6667 0.0113 -178.3485 179.9828 0.8097 -0.002 -179.1751 179.9175 -0.0164 -1.6425 178.4236 -0.0004 -179.93 179.9417 0.0121 -0.0026 -179.8034 179.2062 -0.5947 -179.9218 -0.1224 -0.0022 179.7972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7170 LenP2D= 24058. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.22D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00269 0.00290 0.00330 0.00351 0.00435 0.00779 0.01734 0.01852 0.02053 0.02093 0.02203 0.02226 0.02252 0.02331 0.02344 0.02526 0.03619 0.04659 0.04865 0.04990 0.05452 0.05463 0.05504 0.05546 0.05567 0.07138 0.07426 0.07804 0.09726 0.09980 0.11631 0.11836 0.13383 0.15046 0.15834 0.15919 0.15959 0.15997 0.16003 0.16008 0.16034 0.16040 0.16081 0.16088 0.16307 0.16761 0.17098 0.22167 0.22840 0.23662 0.24199 0.24674 0.25033 0.26520 0.28579 0.29368 0.29732 0.30002 0.33844 0.33927 0.34000 0.34068 0.34079 0.34166 0.34193 0.34216 0.34223 0.34238 0.34264 0.34309 0.34452 0.34665 0.35074 0.35466 0.35761 0.35826 0.36511 0.37706 0.37942 0.39669 0.41446 0.43557 0.45701 0.46921 0.47619 0.48404 0.49268 0.50490 0.52225 RFO step: Lambda=-1.42951462D-08. 1 2 0.00113100 0.00000062 0.00000167 0.00000160 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.68875 2.81404 2.70386 2.79752 2.78389 2.65684 2.77211 2.94424 2.91922 2.92218 2.09490 2.09669 2.09309 2.72289 2.70813 2.09423 2.08915 2.08734 2.09335 2.08853 2.09136 2.08105 2.09794 2.09787 2.63047 2.06138 2.66247 2.68315 2.06360 2.63399 2.06606 2.09486 2.07887 1.81912 1.81388 2.11589 2.08244 2.08477 1.94501 1.91208 1.88315 1.94310 1.88458 1.89405 2.01283 1.91173 1.88645 1.90484 1.88895 1.85216 2.10728 2.10488 2.07097 1.93526 1.93574 1.93937 1.87911 1.89040 1.88176 1.93508 1.93647 1.94889 1.87768 1.88202 1.88091 1.90727 1.95066 1.95904 1.88638 1.87788 1.87983 2.05238 2.13838 2.09242 2.20913 1.92275 2.15025 2.13217 2.09473 2.05629 1.92538 2.25107 2.10469 2.05575 2.10786 2.11957 1.87798 1.89496 1.90062 1.90876 1.90502 1.97409 2.99779 -0.19235 0.32459 -1.73953 2.38735 0.21619 -2.99483 -0.33161 1.72359 -2.39153 1.39961 -0.75689 -2.76753 -1.75527 2.37142 0.36077 0.01054 3.14063 -3.11775 0.01235 -0.00570 -2.09283 2.07608 3.12284 1.03571 -1.07856 1.08153 -3.04153 -1.03316 -3.04344 -0.88331 1.12506 -0.98456 1.17557 -3.09925 1.09902 -3.09733 -1.00446 -1.04150 1.04534 3.13822 -3.11894 -1.03210 1.06077 -1.08262 3.11517 1.01650 1.07672 -1.00868 -3.10734 -3.13469 1.06310 -1.03557 3.11266 -0.02924 -0.01765 3.12364 -3.12247 0.01588 0.00786 -3.13698 3.10079 0.01366 -0.04050 -3.12763 -0.01491 -3.09381 3.08009 0.00119 0.00684 -3.13100 -3.13158 0.01377 -3.07741 0.06040 -0.01147 3.12635 -0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00005 -0.00004 -0.00003 -0.00005 -0.00006 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00002 -0.00002 0.00007 -0.00007 0.00005 0.00003 -0.00003 -0.00006 0.00001 -0.00013 0.00009 -0.00001 0.00002 0.00002 -0.00006 0.00004 0.00002 0.00007 -0.00002 -0.00008 -0.00002 -0.00001 0.00006 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00013 -0.00016 0.00002 -0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00003 -0.00004 0.00000 -0.00001 0.00004 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00009 0.00004 0.00005 0.00003 0.00005 -0.00009 -0.00016 -0.00025 0.00037 0.00035 0.00040 0.00020 0.00024 -0.00035 -0.00033 -0.00038 0.00066 0.00076 0.00076 0.00067 0.00077 0.00076 -0.00080 -0.00081 -0.00080 -0.00082 0.00119 0.00106 0.00105 0.00119 0.00106 0.00105 -0.00007 -0.00024 -0.00021 -0.00003 -0.00020 -0.00016 -0.00011 -0.00028 -0.00024 0.00019 0.00020 0.00021 0.00021 0.00021 0.00022 0.00027 0.00028 0.00029 -0.00014 -0.00014 -0.00016 -0.00007 -0.00008 -0.00010 -0.00012 -0.00013 -0.00015 0.00014 0.00005 0.00016 0.00006 -0.00014 -0.00033 -0.00015 -0.00035 -0.00014 -0.00005 -0.00005 0.00005 0.00003 0.00000 -0.00005 -0.00008 0.00003 0.00000 0.00022 0.00019 0.00006 0.00008 0.00009 0.00011 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 0.00004 0.00003 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00004 -0.00004 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00004 0.00002 0.00004 -0.00006 0.00001 -0.00006 0.00007 -0.00005 -0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00002 0.00003 -0.00002 -0.00003 -0.00010 -0.00013 0.00022 0.00016 0.00018 0.00012 0.00005 -0.00021 -0.00014 -0.00018 0.00040 0.00043 0.00046 0.00005 0.00008 0.00012 -0.00059 -0.00067 -0.00024 -0.00033 0.00079 0.00075 0.00077 0.00044 0.00041 0.00043 0.00021 0.00022 0.00013 0.00021 0.00022 0.00013 0.00021 0.00022 0.00013 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0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00008 0.00009 0.00002 0.00006 0.00003 -0.00012 -0.00026 -0.00038 0.00058 0.00051 0.00058 0.00033 0.00028 -0.00056 -0.00047 -0.00056 0.00106 0.00119 0.00122 0.00072 0.00085 0.00088 -0.00138 -0.00149 -0.00104 -0.00114 0.00197 0.00181 0.00182 0.00164 0.00147 0.00148 0.00013 -0.00002 -0.00008 0.00018 0.00003 -0.00003 0.00010 -0.00005 -0.00011 0.00019 0.00018 0.00020 0.00017 0.00016 0.00018 0.00025 0.00024 0.00027 -0.00014 -0.00016 -0.00017 -0.00004 -0.00007 -0.00007 -0.00011 -0.00013 -0.00014 -0.00003 -0.00014 0.00007 -0.00004 -0.00004 -0.00027 -0.00014 -0.00038 -0.00012 0.00002 -0.00001 0.00013 0.00003 0.00007 -0.00008 -0.00004 0.00011 -0.00001 0.00034 0.00022 0.00003 0.00016 -0.00002 0.00011 2.68867 2.81395 2.70379 2.79748 2.78385 2.65682 2.77213 2.94423 2.91920 2.92221 2.09492 2.09666 2.09310 2.72287 2.70814 2.09423 2.08915 2.08733 2.09335 2.08853 2.09136 2.08102 2.09798 2.09785 2.63049 2.06138 2.66247 2.68317 2.06360 2.63399 2.06606 2.09488 2.07887 1.81908 1.81383 2.11592 2.08246 2.08473 1.94510 1.91203 1.88317 1.94312 1.88455 1.89400 2.01287 1.91162 1.88658 1.90478 1.88898 1.85213 2.10728 2.10487 2.07098 1.93531 1.93572 1.93933 1.87909 1.89039 1.88181 1.93507 1.93649 1.94888 1.87769 1.88200 1.88091 1.90731 1.95081 1.95888 1.88641 1.87781 1.87983 2.05239 2.13841 2.09239 2.20916 1.92272 2.15024 2.13216 2.09476 2.05626 1.92535 2.25110 2.10469 2.05575 2.10784 2.11958 1.87791 1.89505 1.90065 1.90882 1.90505 1.97397 2.99753 -0.19273 0.32518 -1.73902 2.38793 0.21652 -2.99454 -0.33217 1.72312 -2.39209 1.40067 -0.75569 -2.76631 -1.75455 2.37227 0.36165 0.00916 3.13914 -3.11878 0.01120 -0.00373 -2.09102 2.07790 3.12448 1.03719 -1.07707 1.08166 -3.04155 -1.03324 -3.04326 -0.88329 1.12503 -0.98446 1.17551 -3.09936 1.09920 -3.09715 -1.00425 -1.04133 1.04550 3.13840 -3.11869 -1.03186 1.06104 -1.08276 3.11500 1.01634 1.07668 -1.00875 -3.10742 -3.13480 1.06296 -1.03570 3.11263 -0.02938 -0.01757 3.12360 -3.12251 0.01561 0.00772 -3.13736 3.10067 0.01368 -0.04051 -3.12750 -0.01488 -3.09374 3.08001 0.00114 0.00696 -3.13101 -3.13123 0.01399 -3.07738 0.06056 -0.01149 3.12645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.006209 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.114225e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 15 15 11 15 13 15 5 6 9 5 7 8 16 17 18 10 12 19 20 21 22 23 24 25 26 27 11 28 13 14 29 14 30 31 32 1.4228 1.4891 1.4308 1.4804 1.4732 1.4059 1.4669 1.558 1.5448 1.5464 1.1086 1.1095 1.1076 1.4409 1.4331 1.1082 1.1055 1.1046 1.1078 1.1052 1.1067 1.1012 1.1102 1.1101 1.392 1.0908 1.4089 1.4199 1.092 1.3938 1.0933 1.1086 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A56 A57 A58 A59 11 13 5 5 6 5 5 5 7 7 8 3 3 3 4 4 17 3 3 10 4 4 4 19 19 20 4 4 4 22 22 23 3 3 3 25 25 26 6 6 11 1 1 10 6 6 14 2 2 11 12 12 13 1 1 1 2 2 31 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 15 6 9 9 7 8 16 8 16 16 4 17 18 17 18 18 10 12 12 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 28 28 10 13 13 14 29 29 11 14 14 13 30 30 2 31 32 31 32 32 104.2276 103.9277 121.2318 119.3152 119.4487 111.4408 109.5541 107.8965 111.3317 107.9783 108.5213 115.3264 109.5338 108.0859 109.1391 108.2291 106.1212 120.738 120.601 118.6578 110.8823 110.9095 111.1178 107.6651 108.312 107.8168 110.8718 110.9514 111.663 107.5832 107.8317 107.7682 109.2784 111.7648 112.2445 108.0815 107.5945 107.7063 117.5928 122.5201 119.8871 126.5736 110.1655 123.2001 122.1641 120.0191 117.8166 110.3164 128.9768 120.5899 117.7861 120.7714 121.4421 107.6006 108.5732 108.8976 109.3639 109.1499 113.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 11 11 11 15 15 13 13 13 6 6 6 9 9 9 5 5 9 9 5 5 5 6 6 6 7 7 7 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 7 7 7 16 16 16 3 3 12 12 3 3 10 10 6 6 28 28 1 1 10 10 6 6 29 29 2 2 11 1 1 1 1 1 2 2 2 2 2 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 4 4 4 4 4 4 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 11 11 15 15 15 13 13 15 15 15 5 5 5 5 5 5 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 10 13 2 31 32 11 14 1 31 32 4 17 18 4 17 18 10 12 10 12 25 26 27 25 26 27 3 17 18 3 17 18 3 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 11 28 11 28 14 29 14 29 1 13 1 13 2 14 2 14 13 30 13 30 12 30 12 171.7606 -11.0208 18.5979 -99.6675 136.7851 12.387 -171.5908 -19.0 98.7544 -137.0244 80.1919 -43.3663 -158.568 -100.5695 135.8723 20.6707 0.604 179.9449 -178.6336 0.7073 -0.3266 -119.9103 118.9509 178.9258 59.342 -61.7967 61.9668 -174.267 -59.1958 -174.3763 -50.6102 64.4611 -56.4111 67.3551 -177.5737 62.9689 -177.4641 -57.551 -59.6733 59.8936 179.8067 -178.7022 -59.1352 60.7778 -62.0294 178.4859 58.2414 61.6916 -57.7932 -178.0377 -179.6043 60.9109 -59.3336 178.3425 -1.6753 -1.0111 178.9712 -178.9043 0.9099 0.4502 -179.7356 177.6623 0.7829 -2.3204 -179.1998 -0.8543 -177.2625 176.4762 0.068 0.392 -179.393 -179.426 0.7889 -176.3228 3.4607 -0.6569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:7,8,9,12,14,10,5,15,4,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:32OONCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s3;s6;s1s10;s6;s2s11;s12s13;s1s2;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409959 0.000000 4.865847 5.516208 0.000000 5.198454 6.431818 2.469955 0.000000 5.203485 6.363421 1.444041 1.535020 0.000000 3.677110 4.115056 1.401740 3.066938 2.482031 0.000000 6.150604 6.944148 2.976846 1.529588 2.542051 3.623349 0.000000 6.004193 7.582943 3.823038 1.529717 2.542002 4.466326 2.514923 0.000000 6.121492 6.401506 1.463787 3.582328 2.499765 2.482080 3.635049 4.868576 0.000000 2.441261 3.574301 2.429651 3.206565 2.887723 1.401891 4.153037 4.327333 3.744080 0.000000 1.361016 2.273432 3.672742 4.397994 4.256686 2.384449 5.209235 5.469121 4.847882 1.379785 0.000000 4.104965 3.669117 2.435659 4.220473 3.745860 1.411018 4.385814 5.702174 2.872222 2.434676 2.752881 0.000000 2.273460 1.360866 4.164800 5.247296 5.077559 2.763135 5.750723 6.493139 5.050302 2.407528 1.376121 2.375769 0.000000 3.574108 2.441009 3.718623 5.207281 4.907659 2.443475 5.426075 6.625622 4.258548 2.828179 2.407225 1.397084 1.379596 0.000000 1.442185 1.442120 5.825220 6.366093 6.386808 4.491883 7.121781 7.286696 6.931732 3.521098 2.163677 4.482431 2.163578 3.520824 0.000000 4.272128 5.561485 2.732380 1.094785 2.173048 2.790301 2.112504 2.103630 4.047203 2.580337 3.578107 3.898590 4.476991 4.640792 5.412153 0.000000 4.881154 6.347779 2.097497 2.181246 1.097032 2.809685 3.495069 2.744500 3.209922 2.780308 4.126394 4.188285 5.141187 5.201698 6.174098 2.554342 0.000000 6.286347 7.398948 2.098408 2.146755 1.097901 3.391025 2.788052 2.776590 2.542378 3.953792 5.325941 4.521881 6.087800 5.788144 7.467523 3.062045 1.736522 0.000000 7.099650 7.880207 3.323557 2.177922 2.793773 4.273732 1.095323 2.831989 3.618165 4.956250 6.109572 5.015173 6.633619 6.187630 8.100725 3.042221 3.789624 2.593012 0.000000 6.479294 7.295235 3.986963 2.174096 3.494289 4.434892 1.095461 2.709759 4.703926 4.775404 5.677694 5.125028 6.217317 5.999459 7.403629 2.458869 4.331594 3.773213 1.770229 0.000000 5.908301 6.334227 2.698126 2.185416 2.831699 3.134951 1.094322 3.475575 3.202385 3.903148 4.831287 3.591940 5.130297 4.621033 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2.651288 3.979222 4.092015 5.019962 5.089842 6.100034 2.545350 0.000000 6.349268 7.486414 2.100038 2.175753 1.107616 3.375272 2.778818 2.788312 2.579162 3.944862 5.323960 4.546781 6.126786 5.827710 7.572753 3.078646 1.772094 0.000000 7.565516 8.628595 3.503647 2.198857 2.847293 4.674835 1.108219 2.811114 3.582877 5.278760 6.584652 5.663143 7.312587 6.933956 8.820509 3.094256 3.821091 2.608394 0.000000 7.076960 8.225724 4.098707 2.197173 3.529359 4.859534 1.105529 2.812160 4.530192 5.154281 6.286767 5.834598 7.063495 6.882982 8.341196 2.503273 4.361604 3.803086 1.787150 0.000000 6.524123 7.264895 2.773613 2.199088 2.805849 3.597407 1.104574 3.518691 2.909961 4.319559 5.457382 4.354126 5.983329 5.527764 7.635748 2.516658 3.841248 3.117688 1.793723 1.785932 0.000000 7.176059 8.840502 4.214053 2.199751 2.804498 5.206947 2.827391 1.107751 4.931628 5.217827 6.539461 6.552481 7.642758 7.670722 8.606679 3.100136 3.033352 2.600539 2.633103 3.194027 3.839544 0.000000 6.705309 8.487605 4.735172 2.198840 3.509538 5.398598 2.796460 1.105204 5.660856 5.128577 6.279846 6.724056 7.441132 7.653496 8.160617 2.525139 3.720593 3.801682 3.143674 2.602474 3.815414 1.785576 0.000000 5.773368 7.708982 4.148014 2.208953 2.784978 4.701980 3.524372 1.106703 5.295796 4.235662 5.401890 6.128227 6.670990 7.001041 7.247937 2.526333 2.473235 3.160279 3.839010 3.823222 4.379577 1.789617 1.786837 0.000000 7.082871 7.558944 2.105077 3.471799 2.563551 3.388719 3.239686 4.583857 1.101243 4.579272 5.789666 3.943468 6.128803 5.362953 8.050253 4.159185 3.469824 2.157069 2.997419 4.311178 2.877054 4.438057 5.407561 5.151452 0.000000 6.480973 6.515289 2.142927 4.494281 3.285296 2.806871 4.584148 5.736360 1.110180 4.165338 5.098573 2.831462 5.117180 4.162202 7.185300 4.867215 3.861602 3.252426 4.624614 5.636313 4.013637 5.780667 6.626522 6.063727 1.790010 0.000000 6.519034 6.554256 2.148792 3.901730 3.284472 2.830875 3.515626 5.341725 1.110147 4.197456 5.147443 2.860989 5.170775 4.205334 7.291320 4.167206 4.187238 3.444919 3.724981 4.422422 2.650350 5.515029 6.006032 5.910646 1.784449 1.792932 0.000000 2.790612 4.480776 2.761213 2.918341 2.596886 2.226218 4.247059 3.643624 4.220339 1.090833 2.154247 3.479852 3.441225 3.970598 4.167640 2.355980 2.100740 3.645808 4.993756 4.823123 4.332379 4.460504 4.309932 3.262835 4.776008 4.700173 4.720681 0.000000 5.272026 4.689578 2.708114 5.029080 4.177675 2.193638 5.182184 6.482874 2.492396 3.466241 3.865020 1.092011 3.389337 2.157674 5.661456 4.892348 4.630332 4.692425 5.660187 6.024093 4.365082 6.887551 7.205537 6.727155 3.579114 2.283392 2.295069 4.397920 0.000000 4.495536 2.870434 4.655268 6.660963 5.974668 3.486032 7.050026 8.042014 4.902270 3.973896 3.433940 2.190832 2.174395 1.093311 4.218683 6.162266 6.117626 6.729176 7.747013 7.714068 6.271228 8.668531 8.665899 8.070315 6.003281 4.654386 4.691445 5.063758 2.488969 0.000000 2.120843 2.123364 6.426150 7.451601 6.940354 5.131858 8.582799 8.189583 7.526652 4.141700 2.880555 5.104402 2.875914 4.148368 1.108551 6.699055 6.363703 7.897801 9.410111 9.081759 8.337305 9.023571 8.729723 7.630776 8.440652 7.466803 7.819279 4.596631 6.098819 4.650833 0.000000 2.118687 2.114285 6.842965 7.480604 7.329966 5.522412 8.474869 8.247184 7.979257 4.465437 3.145827 5.496327 3.146035 4.481507 1.100091 6.543461 6.908440 8.390285 9.435424 8.771025 8.203471 9.212139 8.575740 7.789971 8.903221 8.124449 8.071522 4.876682 6.508667 4.949080 1.842898 0.000000 1.0965507 0.3251638 0.2682431 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7097 LenP2D= 23641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.69D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.448351892641 -671.534437394421 -0.086085501780 -671.707702283475 -0.173264889055 -671.711780478773 -0.004078195298 -671.731812946792 -0.020032468018 -671.732465969488 -0.000653022696 -671.732487740871 -0.000021771383 -671.732497304295 -0.000009563424 -671.732624027619 -0.000126723324 -671.732624046081 -0.000000018462 -671.732624441425 -0.000000395344 -671.732624567474 -0.000000126050 -671.732624579189 -0.000000011715 -671.732624579604 -0.000000000415 -671.732624579661 -0.000000000057 -671.732624579659 0.000000000003 -671.732624579668 -0.000000000010 -671.732624580 17 6.696371622758e+02 -3.608851496415e+03 1.245972414273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.13786463e-01 9.49991546e-02 -1.24547201e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007993394 -0.020449896 -0.006573125 0.029188741 -0.005870450 0.006319266 -0.003301210 0.016520658 -0.007185709 -0.003522894 -0.010698280 0.008409564 -0.001744416 -0.010098311 0.001422433 -0.023040504 0.012274774 -0.001671259 -0.000573350 0.003218365 0.000915858 -0.001260676 0.000722285 -0.004365334 0.002423692 -0.003868321 0.002693282 0.003060286 -0.017674992 -0.006426350 -0.046201392 0.015503292 -0.005956971 -0.001327079 0.011657296 0.003162199 -0.022211503 0.038333073 0.009788377 0.001925013 0.006935865 0.002070828 0.060331802 -0.040129505 -0.000037337 0.010193615 0.000738066 -0.001658627 0.003259113 -0.009223285 -0.007155658 -0.003728305 0.005415302 0.000558334 -0.007727102 0.003430229 -0.000779512 -0.000969364 -0.004494679 0.004772021 0.004352384 0.005645955 0.000883677 -0.008116060 0.001044327 -0.001791017 -0.000520817 -0.003630476 0.004877964 0.001441388 -0.004843901 -0.006241369 -0.004233068 -0.004241209 -0.001804103 0.006110598 0.005487364 -0.001587202 -0.001174832 0.008784131 0.007849258 -0.004679224 -0.002687404 -0.002594323 -0.004779827 0.002436374 -0.000292397 0.004244890 0.003748688 0.002804243 0.004033771 0.000617050 -0.006428051 0.000552935 -0.004602385 0.006021042 0.060331802 0.012174852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -671.756948257142 -671.756956238110 -0.000007980968 -671.756956201936 0.000000036174 -671.756956299686 -0.000000097750 -671.756956308175 -0.000000008489 -671.756956310266 -0.000000002091 -671.756956310328 -0.000000000062 -671.756956310378 -0.000000000050 -671.756956310 8 6.684322792417e+02 -3.555901997916e+03 1.220295233717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 1.13242 0.85925 0.95388 0.91194 0.95635 1.11406 1.33216 0.17545 0.36155 0.47767 1.13242 0.85926 0.95340 0.91241 1.07605 1.02881 1.29813 0.32566 0.23612 0.44663 1.15906 0.83122 0.80395 0.71744 0.94377 0.93773 1.21850 0.06067 0.05708 0.41808 1.17436 0.81416 0.72760 0.53376 0.89139 0.85424 0.85889 0.11326 0.02784 0.04411 1.17435 0.81419 0.73204 0.64926 0.88254 0.84359 0.89830 0.17391 0.12855 0.13879 1.17440 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0.23233 0.51811 0.24099 0.51237 0.24586 0.51457 0.26233 0.51550 0.24820 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.274740 -0.268894 -0.147505 -0.039606 -0.435517 0.454424 -0.696317 -0.697427 -0.661222 -0.469932 0.192082 -0.371229 0.155025 -0.350052 -0.205101 0.233484 0.218826 0.208170 0.192959 0.218082 0.233284 0.203181 0.219963 0.212749 0.224270 0.230418 0.224083 0.254466 0.240901 0.241772 0.223097 0.236302 0.00000 -9.81771115e-01 1.45173718e-01 -2.76948818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4954 0.3690 -0.7039 2.6189 -82.4550 -86.0220 -93.1218 -5.5638 -1.0754 0.5555 4.7446 1.1776 -5.9222 -5.5638 -1.0754 0.5555 35.4361 27.1784 -10.1855 11.3165 -23.1363 -19.2938 9.2960 -4.0966 1.9302 3.6187 -3878.0356 -1161.9907 -305.3779 -238.7276 34.4918 -42.3475 -3.3712 53.2062 -8.2526 -806.1897 -715.7544 -247.7621 -14.2230 30.8296 -18.1798 0 -671.7569563 6.318E-9 1.094E-5 3.527511,0.8755347,-4.4030457,-4.1365713,-0.7995148,0.4129763 C01 [X(C12H17N1O2)] -0.9817711 0.1451737 -0.2769488 @ 0.000006231 0.000046120 0.000022499 -0.000041113 0.000002675 0.000003590 -0.000000713 -0.000024956 -0.000011029 -0.000001460 0.000019062 0.000003724 0.000008573 0.000014555 0.000002086 -0.000013087 -0.000012487 0.000011064 0.000002691 -0.000005634 0.000003455 0.000004043 -0.000006744 0.000003490 -0.000000582 -0.000002285 -0.000006839 -0.000013208 0.000013891 -0.000002237 0.000024607 -0.000023036 -0.000005396 -0.000009312 0.000010642 -0.000006243 0.000029370 -0.000010072 -0.000001242 0.000004818 0.000003715 0.000001023 -0.000029899 0.000009051 -0.000013156 0.000000780 -0.000008016 0.000006373 0.000004904 -0.000003497 0.000004211 -0.000001002 -0.000012098 -0.000007096 -0.000001338 -0.000000415 0.000002429 -0.000000874 -0.000000736 -0.000000114 0.000000447 0.000000591 -0.000009195 0.000001832 -0.000004224 0.000002361 0.000003137 -0.000003569 0.000003858 0.000002851 -0.000002920 0.000002631 0.000002807 0.000000999 0.000006565 -0.000000642 0.000003528 -0.000005642 -0.000004898 -0.000001800 -0.000001630 0.000001616 -0.000003975 0.000001094 -0.000001265 0.000001612 -0.000007643 -0.000003328 0.000004154 -0.000004473 0.000013302 -0.000004794 0.000003685 0.000010710 0.000000665 -0.000002203 190.13389999999993 AuxInfo=1/0/N:7,8,9,12,14,10,5,15,4,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:32OONCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s3;s6;s1s10;s6;s2s11;s12s13;s1s2;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000130058 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:7,8,9,12,14,10,5,15,4,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:32OONCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s3;s6;s1s10;s6;s2s11;s12s13;s1s2;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9211.inp" -scrdir="/scratch/" chk=000130058-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 000130058 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000061 0.000021 0.019388 0.005190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.393563e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.4175374813 184 428 184 56 56 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:7,8,9,12,14,10,5,15,4,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:32OONCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s3;s6;s1s10;s6;s2s11;s12s13;s1s2;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396292 0.000000 4.981770 5.650057 0.000000 5.536604 6.928788 2.561517 0.000000 5.300277 6.500550 1.473174 1.558022 0.000000 3.782076 4.245114 1.405938 3.328777 2.508930 0.000000 6.674276 7.746974 3.101501 1.544787 2.563859 4.034829 0.000000 6.258961 7.992723 3.883248 1.546351 2.536016 4.642953 2.552545 0.000000 6.255997 6.533740 1.466936 3.528119 2.537381 2.481233 3.486917 4.842964 0.000000 2.514421 3.659881 2.474604 3.428758 2.906347 1.440892 4.507382 4.456622 3.811685 0.000000 1.422828 2.330701 3.718369 4.729436 4.297065 2.423184 5.742566 5.710081 4.902974 1.391986 0.000000 4.182258 3.786854 2.466109 4.618320 3.823854 1.433081 5.043497 6.016604 2.857047 2.471935 2.773103 0.000000 2.321988 1.430822 4.238179 5.706451 5.172127 2.832609 6.487023 6.864534 5.106594 2.463827 1.408919 2.409145 0.000000 3.637369 2.549307 3.775521 5.681898 5.006049 2.497225 6.207257 7.016360 4.275819 2.880650 2.434459 1.419860 1.393846 0.000000 1.489128 1.480384 6.002598 6.887091 6.549755 4.667548 7.922522 7.707836 7.118130 3.658190 2.298569 4.637134 2.293134 3.662705 0.000000 4.690593 6.132131 2.779732 1.108572 2.172070 3.062553 2.161585 2.170072 3.941611 2.852720 3.996238 4.308642 5.015105 5.163063 6.041456 0.000000 4.807808 6.255872 2.119980 2.189062 1.109519 2.707757 3.513977 2.689598 3.348931 2.651288 3.979222 4.092016 5.019962 5.089842 6.100035 2.545351 0.000000 6.349268 7.486414 2.100038 2.175753 1.107617 3.375271 2.778818 2.788312 2.579162 3.944862 5.323960 4.546782 6.126786 5.827710 7.572753 3.078647 1.772094 0.000000 7.565516 8.628595 3.503647 2.198857 2.847294 4.674835 1.108219 2.811114 3.582877 5.278760 6.584652 5.663143 7.312586 6.933956 8.820509 3.094256 3.821091 2.608394 0.000000 7.076960 8.225723 4.098707 2.197174 3.529359 4.859533 1.105529 2.812161 4.530192 5.154280 6.286767 5.834598 7.063494 6.882981 8.341196 2.503272 4.361604 3.803086 1.787150 0.000000 6.524123 7.264895 2.773613 2.199088 2.805849 3.597406 1.104574 3.518691 2.909961 4.319558 5.457381 4.354126 5.983328 5.527764 7.635748 2.516658 3.841248 3.117688 1.793723 1.785932 0.000000 7.176058 8.840502 4.214053 2.199750 2.804498 5.206945 2.827391 1.107751 4.931628 5.217826 6.539461 6.552481 7.642757 7.670721 8.606679 3.100135 3.033352 2.600538 2.633103 3.194027 3.839543 0.000000 6.705309 8.487605 4.735172 2.198840 3.509537 5.398598 2.796460 1.105204 5.660856 5.128576 6.279846 6.724056 7.441132 7.653496 8.160617 2.525138 3.720593 3.801681 3.143673 2.602474 3.815413 1.785576 0.000000 5.773368 7.708982 4.148014 2.208953 2.784978 4.701979 3.524373 1.106702 5.295796 4.235662 5.401890 6.128227 6.670990 7.001041 7.247937 2.526333 2.473235 3.160279 3.839010 3.823222 4.379576 1.789617 1.786837 0.000000 7.082872 7.558944 2.105077 3.471799 2.563552 3.388720 3.239686 4.583857 1.101243 4.579272 5.789666 3.943469 6.128802 5.362953 8.050253 4.159185 3.469824 2.157069 2.997420 4.311178 2.877054 4.438056 5.407560 5.151452 0.000000 6.480973 6.515290 2.142927 4.494281 3.285297 2.806872 4.584148 5.736361 1.110180 4.165338 5.098574 2.831463 5.117180 4.162202 7.185301 4.867216 3.861602 3.252426 4.624615 5.636313 4.013637 5.780667 6.626522 6.063727 1.790010 0.000000 6.519033 6.554255 2.148791 3.901729 3.284472 2.830874 3.515626 5.341725 1.110146 4.197455 5.147442 2.860989 5.170774 4.205333 7.291320 4.167206 4.187238 3.444918 3.724981 4.422421 2.650350 5.515028 6.006031 5.910645 1.784449 1.792931 0.000000 2.790611 4.480776 2.761213 2.918341 2.596886 2.226217 4.247058 3.643623 4.220339 1.090833 2.154247 3.479851 3.441225 3.970598 4.167641 2.355980 2.100740 3.645807 4.993756 4.823123 4.332378 4.460503 4.309932 3.262835 4.776007 4.700173 4.720680 0.000000 5.272026 4.689578 2.708113 5.029080 4.177675 2.193639 5.182184 6.482874 2.492397 3.466240 3.865019 1.092011 3.389336 2.157673 5.661456 4.892349 4.630331 4.692425 5.660188 6.024093 4.365083 6.887551 7.205537 6.727155 3.579114 2.283392 2.295069 4.397920 0.000000 4.495536 2.870433 4.655268 6.660963 5.974668 3.486033 7.050026 8.042014 4.902271 3.973896 3.433940 2.190831 2.174394 1.093311 4.218683 6.162266 6.117626 6.729176 7.747013 7.714067 6.271228 8.668531 8.665899 8.070315 6.003282 4.654386 4.691445 5.063758 2.488969 0.000000 2.120844 2.123365 6.426150 7.451601 6.940353 5.131858 8.582798 8.189582 7.526652 4.141700 2.880555 5.104402 2.875915 4.148368 1.108550 6.699056 6.363703 7.897802 9.410111 9.081759 8.337305 9.023570 8.729723 7.630776 8.440652 7.466803 7.819279 4.596631 6.098819 4.650833 0.000000 2.118687 2.114285 6.842965 7.480604 7.329965 5.522412 8.474869 8.247184 7.979257 4.465437 3.145827 5.496326 3.146035 4.481507 1.100091 6.543461 6.908439 8.390285 9.435423 8.771024 8.203471 9.212138 8.575740 7.789972 8.903221 8.124449 8.071522 4.876682 6.508666 4.949079 1.842897 0.000000 C12H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:7,8,9,12,14,10,5,15,4,6,13,11,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,10.3,11.3,12.3/rA:32OONCCC3CCCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4;s4;s3;s6;s1s10;s6;s2s11;s12s13;s1s2;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0965506 0.3251638 0.2682431 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= 7750 NPrTT= 39147 LenC2= 7097 LenP2D= 23641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.69D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -671.496984167167 -671.572112824901 -0.075128657734 -671.735566161921 -0.163453337020 -671.740077044825 -0.004510882904 -671.755923090933 -0.015846046108 -671.756795934858 -0.000872843925 -671.756835779825 -0.000039844966 -671.756843026953 -0.000007247128 -671.756954121599 -0.000111094646 -671.756953850370 0.000000271229 -671.756954511523 -0.000000661152 -671.756954660392 -0.000000148870 -671.756954668623 -0.000000008231 -671.756954669100 -0.000000000476 -671.756954669148 -0.000000000048 -671.756954669152 -0.000000000004 -671.756954669 16 6.684323250944e+02 -3.555902083039e+03 1.220295265794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023832. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.24D-15 1.01D-09 XBig12= 3.68D+02 1.32D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.24D-15 1.01D-09 XBig12= 1.35D+02 2.40D+00. 96 vectors produced by pass 2 Test12= 7.24D-15 1.01D-09 XBig12= 6.40D-01 8.91D-02. 96 vectors produced by pass 3 Test12= 7.24D-15 1.01D-09 XBig12= 3.34D-04 1.58D-03. 52 vectors produced by pass 4 Test12= 7.24D-15 1.01D-09 XBig12= 3.80D-08 2.10D-05. 5 vectors produced by pass 5 Test12= 7.24D-15 1.01D-09 XBig12= 2.53D-12 1.10D-07. 2 vectors produced by pass 6 Test12= 7.24D-15 1.01D-09 XBig12= 9.67D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 443 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.650 -11.511 146.874 7.856 6.059 91.698 342.122 -28.142 281.110 29.129 18.993 148.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1735.600S Tue Jul 4 20:16:49 2017 -18.79776 -18.79389 -14.01394 -10.00510 -9.95674 -9.94635 -9.94280 -9.92934 -9.92587 -9.90399 -9.90358 -9.89918 -9.89245 -9.88595 -9.88253 -1.01238 -0.92803 -0.86143 -0.76834 -0.72626 -0.68056 -0.67806 -0.64449 -0.61740 -0.61526 -0.58316 -0.55091 -0.53268 -0.50921 -0.46605 -0.45845 -0.45733 -0.44622 -0.42223 -0.41286 -0.40371 -0.39252 -0.38664 -0.37334 -0.36747 -0.35480 -0.34551 -0.34329 -0.34095 -0.33631 -0.32450 -0.31277 -0.30845 -0.29883 -0.29052 -0.28929 -0.28406 -0.27573 -0.22117 -0.19181 -0.14713 -0.02668 -0.00369 0.04082 0.06248 0.06875 0.07870 0.08538 0.08685 0.10563 0.10945 0.11472 0.11966 0.12290 0.12537 0.13596 0.13749 0.15088 0.16223 0.16689 0.17220 0.17523 0.18367 0.18746 0.19354 0.19503 0.20299 0.21427 0.21565 0.22172 0.22748 0.24745 0.25535 0.25858 0.26694 0.27177 0.27874 0.28956 0.29330 0.30325 0.30685 0.31913 0.32196 0.33638 0.34011 0.35018 0.35955 0.36002 0.37734 0.38233 0.39279 0.39677 0.40505 0.40824 0.41700 0.42057 0.43181 0.44270 0.45516 0.45664 0.46314 0.47925 0.48202 0.50738 0.52850 0.54395 0.55019 0.56604 0.61159 0.62911 0.63738 0.66262 0.69284 0.73768 0.75151 0.76521 0.76624 0.81213 0.82491 0.84092 0.85681 0.87849 0.89100 0.93025 0.94912 0.96555 0.97672 0.98182 0.98645 1.00599 1.03500 1.04867 1.05580 1.06228 1.08130 1.08999 1.09692 1.11496 1.12980 1.13657 1.15603 1.16419 1.19507 1.20823 1.21679 1.27307 1.29553 1.31680 1.36335 1.42714 1.46173 1.57061 1.76798 1.77713 22.28584 22.47040 22.49209 22.55114 22.55863 22.58219 22.61855 22.63765 22.64000 22.67514 22.72845 22.78983 31.57153 41.54519 41.55910 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.274744 -0.268896 -0.147453 -0.039497 -0.435625 0.454350 -0.696286 -0.697412 -0.661225 -0.469976 0.192139 -0.371225 0.155043 -0.350064 -0.205138 0.233474 0.218861 0.208185 0.192935 0.218073 0.233271 0.203167 0.219952 0.212742 0.224268 0.230418 0.224090 0.254480 0.240900 0.241770 0.223112 0.236312 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.274744 -0.268896 -0.147453 0.193977 -0.008579 0.454350 -0.052007 -0.061551 0.017551 -0.215496 0.192139 -0.130325 0.155043 -0.108295 0.254286 0.00000 -9.70379466e-01 1.57654013e-01 -3.08782846e-01 2.00650200e+02 -1.15105233e+01 1.46873549e+02 7.85639519e+00 6.05866014e+00 9.16982364e+01 -11.0956 0.0005 0.0006 0.0007 4.2386 8.2322 33.7546 48.1001 60.6198 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 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|A|A|A|A|A|A 33.4843 48.0607 60.6018 88.8096 124.8511 146.5374 197.7724 202.7902 212.3254 241.9702 251.0559 257.0122 293.0653 333.3070 338.4512 372.1842 414.1779 423.7341 434.9434 500.8767 547.9411 602.2665 613.5308 672.6357 694.3707 712.6552 776.0135 778.4901 804.1120 815.7893 835.9817 864.1830 894.4586 904.7625 914.0576 928.0622 957.7484 971.4006 988.0098 1048.2915 1075.4964 1083.3152 1108.9882 1133.7209 1135.4722 1139.2592 1170.1061 1179.0819 1207.8161 1233.2018 1262.1404 1288.5715 1297.7003 1341.6181 1353.8806 1358.1079 1365.9111 1375.1422 1383.9992 1394.4125 1442.2797 1456.3289 1462.3773 1468.6878 1471.8768 1477.6649 1482.2548 1486.3176 1488.2614 1499.5659 1510.1191 1608.0032 1643.7144 2932.0523 2962.6066 2965.4199 2969.4483 2977.3410 2987.8084 2990.6736 3027.2075 3055.8764 3064.7316 3072.4768 3080.6187 3098.5621 3111.2691 3164.2680 3184.6779 3191.6882 3.8121 2.6929 3.6073 3.1243 2.5249 3.7069 2.1690 1.1144 1.6196 2.8336 1.2684 4.0734 2.3929 3.8834 3.8220 2.9308 2.9426 2.5290 3.4711 2.4152 4.8820 3.9430 4.1029 8.2374 3.3498 5.6662 1.5342 5.6182 2.6773 1.7752 6.0941 5.0905 1.4582 1.3197 1.2980 1.8338 1.4983 5.1650 2.3228 3.6444 1.5273 1.6381 1.2874 2.2054 1.2157 1.3402 1.6974 1.8936 2.3150 2.2959 1.7598 1.6455 1.2765 1.4851 1.3985 1.4434 1.7541 1.2292 4.8231 1.2184 1.1883 2.6055 1.0686 1.0643 1.0520 1.1619 1.0613 1.2605 1.1476 1.5095 1.4299 8.1851 8.0777 1.0385 1.0572 1.0377 1.0404 1.0644 1.0827 1.1006 1.1004 1.0987 1.0982 1.0989 1.0990 1.0940 1.1057 1.0882 1.0948 1.0917 0.0025 0.0037 0.0078 0.0145 0.0232 0.0469 0.0500 0.0270 0.0430 0.0977 0.0471 0.1585 0.1211 0.2542 0.2579 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