Gaussian 09 GINC-KIMIK2070 CBGUSER 000037044 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,6,10,11,7,8,9,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s5;;s7s9;s8s9;s9;s3;s4;s6;s6;s6;s7;s8;s2;s2;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11967.inp" -scrdir="/scratch/" chk=000037044.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037044 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 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 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 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 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 3 24 4 20 21 4 5 13 6 14 7 8 15 16 17 10 18 11 19 10 11 12 22 23 25 26 27 1.4303 0.9721 1.4683 1.0193 1.0195 1.5454 1.5137 1.0973 1.5298 1.0958 1.3837 1.3836 1.0962 1.0946 1.0958 1.395 1.086 1.3948 1.0857 1.3948 1.395 1.4911 1.0867 1.0869 1.0954 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 20 1 1 1 4 4 5 2 2 2 3 3 6 3 3 7 4 4 4 15 15 16 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 9 9 9 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 24 20 21 21 4 5 13 5 13 13 3 6 14 6 14 14 7 8 8 15 16 17 16 17 17 10 18 18 11 19 19 11 12 12 9 22 22 9 23 23 25 26 27 26 27 27 108.6416 109.5726 109.715 105.9492 110.0126 106.7731 106.4952 113.6838 109.6581 109.9401 109.623 107.9734 106.6272 112.5826 110.9376 108.8792 119.1859 119.197 121.6171 110.9056 111.2608 111.5285 107.094 107.8865 107.9783 119.1953 121.4829 119.3218 119.1966 121.8435 118.9571 119.9974 120.0019 120.0007 119.9945 119.3104 120.6949 119.9991 119.3222 120.6787 111.1483 111.159 110.0706 106.9841 108.6872 108.6898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 20 20 20 21 21 21 1 1 1 5 5 5 13 13 13 1 1 4 4 13 13 2 2 2 3 3 3 14 14 14 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 12 4 5 13 3 6 14 3 6 14 2 6 14 2 6 14 2 6 14 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 10 18 10 18 11 19 11 19 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 25 26 27 25 26 27 -28.9883 94.8104 -147.7551 55.3422 178.3171 -64.8175 -60.5835 62.3914 179.2568 -58.1617 -178.3664 59.3338 -177.8402 61.9551 -60.3447 58.6456 -61.559 176.1412 115.2236 -64.7754 -123.2755 56.7256 0.0849 -179.914 55.2321 174.327 -65.0405 176.3833 -64.5218 56.1107 -60.1634 58.9315 179.5639 179.9908 0.0654 -0.0103 -179.9357 -179.9882 0.6267 0.0129 -179.3722 0.006 -179.884 179.9331 0.043 -0.0113 -179.9787 179.3917 -0.5757 -0.0046 179.8839 179.9695 -0.142 0.0073 179.9743 -179.9668 0.0002 -149.4222 -30.3725 90.1078 30.5519 149.6016 -89.9181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4967 LenP2D= 17179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 6.96D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00322 0.00372 0.00460 0.00731 0.00878 0.01595 0.01697 0.02147 0.02152 0.02158 0.02190 0.02209 0.02232 0.02272 0.03244 0.03755 0.04814 0.05100 0.05444 0.05645 0.05956 0.07099 0.07285 0.07366 0.08272 0.14788 0.15780 0.15914 0.15990 0.15994 0.15997 0.16000 0.16006 0.16018 0.16045 0.16053 0.16259 0.16392 0.17175 0.18681 0.20157 0.20539 0.21992 0.22876 0.23573 0.24424 0.24994 0.29043 0.29679 0.32207 0.33443 0.33929 0.34096 0.34156 0.34203 0.34243 0.34306 0.34377 0.34492 0.35183 0.35218 0.35270 0.35558 0.38125 0.42290 0.42915 0.43324 0.44302 0.45223 0.46384 0.47824 0.48246 0.49112 0.55143 RFO step: Lambda=-1.02744500D-06. 1 2 3 0.00292928 0.00000392 0.00000000 0.00000290 0.00000034 0.00000034 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 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 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 2.80915 1.87135 2.78499 1.94125 1.94233 2.96103 2.86857 2.10462 2.90797 2.09463 2.67758 2.68391 2.08465 2.08445 2.09512 2.66887 2.07411 2.66522 2.07115 2.68055 2.68382 2.87069 2.07312 2.07351 2.08701 2.08676 2.09310 1.89407 1.94944 1.97008 1.94160 1.81440 1.94179 1.91088 1.98942 1.88997 1.91397 1.96454 1.91537 1.87894 1.94557 1.85274 1.90368 2.11355 2.10419 2.06535 1.91073 1.94670 1.93525 1.90073 1.88432 1.88468 2.10941 2.08584 2.08793 2.10542 2.07937 2.09827 2.05782 2.11339 2.11189 2.11243 2.08803 2.08271 2.11587 2.08690 2.08041 1.94676 1.94700 1.93783 1.88602 1.87085 1.87181 -2.97784 -0.82931 1.28905 0.85887 3.03647 -1.17690 -1.34441 0.83319 2.90301 -0.88385 -3.04480 1.16749 -3.00086 1.12137 -0.94952 1.14714 -1.01381 -3.08470 2.32404 -0.83283 -1.91447 1.21184 0.20748 -2.94939 0.98895 3.09379 -1.08827 -3.10572 -1.00088 1.10026 -1.06553 1.03931 3.14044 3.11656 -0.02863 -0.01008 3.12791 -3.11808 0.04014 0.00864 -3.11632 0.00141 3.13672 -3.13658 -0.00127 0.00149 -3.13792 3.12627 -0.01314 0.00866 -3.12667 -3.11872 0.02914 -0.01010 3.12932 3.11729 -0.02647 -2.60409 -0.49311 1.59368 0.55215 2.66314 -1.53326 -0.00059 -0.00008 0.00023 0.00002 0.00000 0.00000 0.00012 0.00007 -0.00008 -0.00003 -0.00001 0.00007 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00002 0.00005 -0.00001 0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00017 0.00010 0.00004 0.00008 -0.00003 -0.00002 -0.00006 0.00008 -0.00002 -0.00003 0.00004 -0.00001 0.00005 -0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00006 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00007 0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00007 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00058 -0.00021 0.00003 0.00003 -0.00004 0.00017 0.00060 -0.00008 0.00003 -0.00016 -0.00011 0.00001 0.00002 -0.00008 -0.00001 0.00000 -0.00003 0.00011 -0.00009 0.00001 -0.00009 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00019 -0.00008 -0.00003 -0.00008 0.00034 0.00015 0.00004 -0.00023 -0.00051 0.00021 -0.00020 0.00003 -0.00011 0.00003 0.00020 0.00006 0.00021 -0.00025 0.00004 0.00008 -0.00003 -0.00001 -0.00011 -0.00003 0.00010 -0.00005 0.00008 -0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00006 0.00003 0.00004 -0.00004 0.00000 -0.00007 0.00000 0.00006 -0.00003 0.00002 0.00002 -0.00007 0.00005 0.00002 0.00062 0.00063 0.00102 -0.00033 -0.00042 -0.00039 -0.00013 -0.00022 -0.00019 -0.00051 -0.00042 -0.00064 -0.00079 -0.00071 -0.00092 -0.00052 -0.00044 -0.00065 0.00254 0.00278 0.00293 0.00316 0.00225 0.00249 0.00013 0.00003 0.00013 -0.00008 -0.00019 -0.00008 0.00021 0.00011 0.00021 0.00001 -0.00007 -0.00022 -0.00031 0.00005 -0.00027 0.00029 -0.00003 0.00005 0.00025 0.00014 0.00033 -0.00018 -0.00005 0.00014 0.00028 0.00006 -0.00014 0.00004 -0.00015 0.00001 -0.00013 0.00002 -0.00011 0.00032 0.00022 0.00026 0.00031 0.00020 0.00025 -0.00130 -0.00009 0.00063 0.00002 0.00005 0.00017 0.00005 0.00025 -0.00036 -0.00002 0.00002 0.00010 0.00005 0.00004 -0.00002 0.00002 0.00004 0.00014 0.00001 0.00012 0.00001 0.00011 0.00004 0.00003 0.00007 0.00003 0.00002 0.00029 -0.00036 0.00000 -0.00023 -0.00069 0.00041 0.00058 0.00012 -0.00030 -0.00013 -0.00026 0.00018 0.00005 -0.00022 0.00016 0.00012 0.00011 -0.00020 0.00008 -0.00019 -0.00007 -0.00003 0.00007 -0.00001 0.00024 -0.00005 0.00003 0.00003 -0.00008 0.00007 0.00002 -0.00005 -0.00009 0.00013 0.00006 -0.00001 -0.00005 0.00005 -0.00016 0.00011 0.00007 0.00001 0.00000 -0.00001 -0.00004 -0.00004 0.00031 0.00025 0.00075 -0.00104 -0.00139 -0.00111 -0.00044 -0.00079 -0.00052 0.00231 0.00244 0.00232 0.00219 0.00232 0.00221 0.00250 0.00263 0.00251 0.00126 0.00054 0.00074 0.00003 0.00034 -0.00038 -0.00003 -0.00011 0.00012 -0.00040 -0.00048 -0.00024 -0.00027 -0.00035 -0.00011 -0.00036 -0.00041 0.00035 0.00030 0.00007 -0.00050 -0.00063 -0.00120 0.00014 -0.00005 0.00019 0.00000 0.00043 0.00034 0.00100 0.00092 -0.00035 -0.00016 -0.00005 0.00014 0.00007 0.00015 -0.00023 -0.00015 0.00115 0.00119 0.00115 0.00146 0.00150 0.00146 -0.00188 -0.00029 0.00066 0.00005 0.00001 0.00034 0.00064 0.00017 -0.00033 -0.00018 -0.00009 0.00011 0.00008 -0.00004 -0.00004 0.00002 0.00002 0.00025 -0.00008 0.00013 -0.00009 0.00012 0.00003 0.00002 0.00006 0.00002 0.00000 0.00048 -0.00043 -0.00002 -0.00031 -0.00035 0.00057 0.00062 -0.00011 -0.00081 0.00008 -0.00046 0.00021 -0.00006 -0.00020 0.00036 0.00018 0.00032 -0.00045 0.00012 -0.00011 -0.00009 -0.00004 -0.00004 -0.00005 0.00034 -0.00010 0.00010 0.00000 -0.00008 0.00004 0.00005 -0.00002 -0.00015 0.00016 0.00010 -0.00005 -0.00005 -0.00002 -0.00015 0.00017 0.00004 0.00003 0.00002 -0.00008 0.00001 -0.00002 0.00093 0.00088 0.00177 -0.00137 -0.00181 -0.00151 -0.00058 -0.00101 -0.00071 0.00179 0.00201 0.00169 0.00140 0.00162 0.00129 0.00197 0.00220 0.00187 0.00380 0.00332 0.00367 0.00319 0.00259 0.00212 0.00010 -0.00009 0.00025 -0.00048 -0.00067 -0.00033 -0.00005 -0.00024 0.00010 -0.00035 -0.00048 0.00012 -0.00001 0.00012 -0.00077 -0.00034 -0.00123 0.00020 0.00020 0.00033 0.00033 0.00024 0.00030 0.00114 0.00120 -0.00029 -0.00030 -0.00001 -0.00001 0.00008 0.00002 -0.00021 -0.00026 0.00147 0.00141 0.00141 0.00176 0.00170 0.00171 2.80726 1.87106 2.78566 1.94130 1.94234 2.96138 2.86922 2.10479 2.90764 2.09445 2.67750 2.68402 2.08473 2.08441 2.09508 2.66889 2.07412 2.66547 2.07107 2.68068 2.68374 2.87081 2.07315 2.07353 2.08706 2.08678 2.09310 1.89455 1.94901 1.97005 1.94128 1.81404 1.94235 1.91150 1.98931 1.88915 1.91404 1.96408 1.91558 1.87888 1.94537 1.85310 1.90386 2.11387 2.10374 2.06546 1.91062 1.94660 1.93521 1.90069 1.88427 1.88501 2.10931 2.08594 2.08792 2.10534 2.07942 2.09832 2.05780 2.11324 2.11205 2.11253 2.08799 2.08265 2.11585 2.08675 2.08058 1.94680 1.94703 1.93786 1.88594 1.87086 1.87179 -2.97692 -0.82843 1.29082 0.85749 3.03466 -1.17841 -1.34499 0.83218 2.90230 -0.88206 -3.04279 1.16917 -2.99946 1.12299 -0.94823 1.14912 -1.01161 -3.08284 2.32784 -0.82951 -1.91080 1.21504 0.21008 -2.94727 0.98904 3.09370 -1.08801 -3.10620 -1.00154 1.09993 -1.06558 1.03907 3.14055 3.11621 -0.02911 -0.00996 3.12790 -3.11796 0.03937 0.00831 -3.11755 0.00161 3.13692 -3.13625 -0.00094 0.00173 -3.13763 3.12742 -0.01195 0.00837 -3.12696 -3.11873 0.02913 -0.01003 3.12934 3.11708 -0.02674 -2.60263 -0.49170 1.59510 0.55391 2.66484 -1.53155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000589 0.000064 0.009967 0.002929 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.265010e-06 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 3 24 4 20 21 4 5 13 6 14 7 8 15 16 17 10 18 11 19 10 11 12 22 23 25 26 27 1.4865 0.9903 1.4738 1.0273 1.0278 1.5669 1.518 1.1137 1.5388 1.1084 1.4169 1.4203 1.1031 1.103 1.1087 1.4123 1.0976 1.4104 1.096 1.4185 1.4202 1.5191 1.097 1.0973 1.1044 1.1043 1.1076 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 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 3 4 4 20 1 1 1 4 4 5 2 2 2 3 3 6 3 3 7 4 4 4 15 15 16 5 5 10 5 5 11 10 10 11 7 7 9 8 8 9 9 9 9 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 24 20 21 21 4 5 13 5 13 13 3 6 14 6 14 14 7 8 8 15 16 17 16 17 17 10 18 18 11 19 19 11 12 12 9 22 22 9 23 23 25 26 27 26 27 27 108.5223 111.6948 112.8771 111.2453 103.9573 111.2563 109.4852 113.9852 108.2871 109.6622 112.5597 109.7429 107.6555 111.4727 106.1542 109.0726 121.0974 120.5614 118.3356 109.4766 111.5374 110.8817 108.9039 107.9634 107.984 120.8604 119.5098 119.6295 120.6316 119.1394 120.2221 117.9042 121.0881 121.0026 121.0332 119.6355 119.3304 121.2305 119.5706 119.1988 111.541 111.5548 111.0297 108.0609 107.1917 107.2469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 20 20 20 21 21 21 1 1 1 5 5 5 13 13 13 1 1 4 4 13 13 2 2 2 3 3 3 14 14 14 3 3 8 8 3 3 7 7 5 5 18 18 5 5 19 19 11 11 12 12 10 10 12 12 10 10 10 11 11 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 12 4 5 13 3 6 14 3 6 14 2 6 14 2 6 14 2 6 14 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 10 18 10 18 11 19 11 19 9 22 9 22 9 23 9 23 7 22 7 22 8 23 8 23 25 26 27 25 26 -170.6178 -47.5161 73.8571 49.2094 173.9767 -67.4314 -77.0291 47.7382 166.3301 -50.641 -174.4543 66.892 -171.9368 64.2499 -54.4037 65.7265 -58.0868 -176.7405 133.1578 -47.7178 -109.6909 69.4336 11.888 -168.9876 56.6624 177.2608 -62.3531 -177.9445 -57.346 63.04 -61.0503 59.5481 179.9342 178.5658 -1.6404 -0.5777 179.2161 -178.6529 2.2999 0.4953 -178.5519 0.0807 179.7207 -179.7128 -0.0728 0.0853 -179.7898 179.1221 -0.753 0.4963 -179.1448 -178.6896 1.6694 -0.5789 179.2967 178.6076 -1.5168 -149.2035 -28.253 91.3112 31.6359 152.5864 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,6,10,11,7,8,9,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s5;;s7s9;s8s9;s9;s3;s4;s6;s6;s6;s7;s8;s2;s2;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854609 0.000000 1.430275 2.463430 0.000000 2.438637 1.468331 1.545431 0.000000 2.363622 3.830246 1.513744 2.561091 0.000000 3.804362 2.425403 2.558211 1.529805 3.096522 0.000000 3.392769 4.825458 2.499735 3.637334 1.383657 3.782311 0.000000 2.948173 4.427024 2.499803 3.078812 1.383572 3.668387 2.415776 0.000000 4.889476 6.499398 4.280926 5.101923 2.767183 5.195951 2.415946 2.416005 0.000000 4.551412 6.095311 3.781645 4.797311 2.396547 4.801111 1.394964 2.789707 1.394806 0.000000 4.230210 5.784798 3.781524 4.388751 2.396343 4.711704 2.789608 1.394793 1.394981 2.415995 0.000000 6.334589 7.965557 5.772051 6.547702 4.258307 6.536968 3.781578 3.781572 1.491125 2.499778 2.499912 0.000000 2.034946 2.700055 1.097305 2.175638 2.151384 2.816542 2.568770 3.403367 4.767995 3.961607 4.547277 6.232170 0.000000 2.708931 2.068209 2.190746 1.095769 2.835928 2.150775 4.103820 2.829811 5.081116 5.076506 4.115228 6.461173 3.089305 0.000000 4.608034 2.646538 3.510484 2.176828 4.110539 1.096150 4.855878 4.490334 6.091062 5.808039 5.505875 7.371709 3.799067 2.499006 0.000000 4.167125 3.389716 2.859321 2.180083 2.821644 1.094570 3.377508 3.193273 4.406274 4.141245 3.992237 5.651558 3.244146 2.495624 1.762094 0.000000 4.112923 2.734341 2.798361 2.184381 3.424397 1.095834 3.777461 4.304503 5.540047 4.878354 5.296841 6.874958 2.612996 3.075058 1.772075 1.771830 0.000000 3.649335 4.862969 2.717893 3.895615 2.159470 3.937914 1.085975 3.404382 3.395453 2.146857 3.875529 4.645322 2.320669 4.593996 5.024752 3.727605 3.628929 0.000000 2.880360 4.141393 2.724223 2.923625 2.162859 3.753063 3.406448 1.085666 3.392695 3.875211 2.142524 4.641251 3.784377 2.323730 4.389460 3.437786 4.568508 4.312441 0.000000 2.458373 1.019296 2.621948 2.048836 4.038251 3.322731 5.117301 4.550915 6.737794 6.389088 5.944908 8.211157 2.941499 2.382272 3.601799 4.185730 3.657459 5.192450 4.153675 0.000000 3.175925 1.019549 2.665067 2.050733 4.090094 2.638622 4.845265 4.943254 6.794962 6.187695 6.264552 8.269707 2.467327 2.925399 2.953716 3.665058 2.515928 4.653976 4.843544 1.627750 0.000000 5.435807 6.935087 4.645813 5.694252 3.378759 5.560691 2.147364 3.876384 2.161943 1.086737 3.405477 2.718677 4.628174 6.070346 6.568514 4.900701 5.473939 2.458784 4.961926 7.263634 6.911399 0.000000 4.951002 6.443798 4.645992 5.073113 3.378800 5.423909 3.876460 2.147477 2.162072 3.405502 1.086907 2.718608 5.506039 4.592446 6.088042 4.676467 6.130133 4.962404 2.452723 6.556675 7.034605 4.311341 0.000000 0.972144 2.747770 1.969681 2.401989 2.813551 3.894910 4.043588 2.992124 5.209845 5.100193 4.314183 6.621990 2.794280 2.296225 4.530651 4.268466 4.416710 4.447177 2.566721 2.216255 3.345544 6.067482 4.858818 0.000000 6.625638 8.403832 6.251136 6.999040 4.764164 7.142754 4.522890 4.025688 2.145214 3.362068 2.655870 1.095399 6.834395 6.763826 7.933469 6.279961 7.596007 5.460980 4.709641 8.556736 8.806056 3.700662 2.471179 6.799456 0.000000 6.779653 8.562076 6.251326 7.191456 4.764379 7.185137 4.025454 4.523441 2.145289 2.655212 3.362838 1.095323 6.563438 7.223871 8.087918 6.348802 7.388026 4.715504 5.457239 8.787036 8.766139 2.470614 3.701212 7.185669 1.760846 0.000000 6.965637 8.267819 6.233319 6.814811 4.746859 6.575246 4.265738 4.264773 2.131131 3.015922 3.014677 1.094556 6.683234 6.717091 7.317560 5.590294 6.917628 5.086866 5.083505 8.625775 8.573334 3.136468 3.134788 7.216051 1.779399 1.779366 0.000000 2.1403092 0.4836394 0.4696514 -9.89809 -9.89756 -9.89630 -9.89543 -9.89487 -9.88411 -9.87970 -0.95085 -0.81816 -0.78893 -0.71824 -0.67962 -0.67536 -0.63688 -0.59242 -0.56017 -0.54085 -0.52035 -0.46598 -0.45589 -0.43867 -0.42649 -0.40626 -0.39250 -0.37871 -0.37787 -0.37187 -0.36590 -0.34554 -0.33307 -0.32300 -0.31696 -0.31174 -0.30143 -0.29769 -0.27526 -0.23270 -0.22640 -0.20649 -0.18200 -0.03494 -0.02617 0.03546 0.07631 0.08987 0.09972 0.10269 0.10706 0.12245 0.12499 0.14229 0.14331 0.15474 0.16143 0.16514 0.16994 0.17498 0.18117 0.18702 0.19641 0.19875 0.21406 0.22270 0.23629 0.24129 0.25144 0.25927 0.26483 0.28082 0.29664 0.30488 0.32581 0.33104 0.33642 0.34838 0.35860 0.36591 0.37841 0.38387 0.40064 0.40289 0.40961 0.42137 0.42912 0.43846 0.44689 0.45051 0.46751 0.48893 0.49643 0.51314 0.53511 0.54153 0.55998 0.58767 0.61625 0.65131 0.65880 0.66858 0.67530 0.68400 0.72261 0.76325 0.77787 0.78955 0.84215 0.89689 0.90959 0.91731 0.93430 0.96243 0.96665 0.97339 0.99449 1.02055 1.02909 1.04532 1.05619 1.08398 1.09600 1.09650 1.12980 1.13132 1.14707 1.19812 1.21541 1.27773 1.31533 1.36051 1.38660 1.48438 1.50910 1.72346 22.32081 22.51806 22.55996 22.59009 22.62264 22.65416 22.66899 22.69237 22.73837 22.82268 31.49916 41.52753 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 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 -18.75812 -13.97180 -9.94427 -9.93105 -9.90559 -9.89809 -9.89756 -9.89630 -9.89543 -9.89487 -9.88411 -9.87970 -0.95085 -0.81816 -0.78893 -0.71824 -0.67962 -0.67536 -0.63688 -0.59242 -0.56017 -0.54085 -0.52035 -0.46598 -0.45589 -0.43867 -0.42649 -0.40626 -0.39250 -0.37871 -0.37787 -0.37187 -0.36590 -0.34554 -0.33307 -0.32300 -0.31696 -0.31174 -0.30143 -0.29769 -0.27526 -0.23270 -0.22640 -0.20649 -0.18200 -0.03494 -0.02617 0.03546 0.07631 0.08987 0.09972 0.10269 0.10706 0.12245 0.12499 0.14229 0.14331 0.15474 0.16143 0.16514 0.16994 0.17498 0.18117 0.18702 0.19641 0.19875 0.21406 0.22270 0.23629 0.24129 0.25144 0.25927 0.26483 0.28082 0.29664 0.30488 0.32581 0.33104 0.33642 0.34838 0.35860 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3.375081 5.226865 4.622675 6.866620 6.503137 6.026576 8.360042 3.058207 2.459169 3.661187 4.244192 3.672184 5.310743 4.187931 0.000000 3.309160 1.027839 2.915219 2.099088 4.326139 2.622385 5.116084 5.218370 7.104735 6.464787 6.543729 8.594598 2.800883 2.972900 2.864751 3.672964 2.482069 4.907071 5.090291 1.696153 0.000000 5.767077 7.012718 4.729806 5.674708 3.449506 5.412380 2.174945 3.912737 2.177191 1.097048 3.428942 2.762029 4.727058 5.913731 6.353591 4.577217 5.484102 2.497401 5.008565 7.394198 7.190259 0.000000 5.002697 6.581102 4.723712 5.277192 3.448935 5.759242 3.908832 2.172679 2.177483 3.427981 1.097256 2.759674 5.585026 4.689186 6.386701 5.080381 6.533374 5.006337 2.503583 6.637263 7.318402 4.338206 0.000000 0.990275 3.728562 2.031187 3.280224 2.572564 4.558908 3.588903 3.004935 4.912427 4.636121 4.197610 6.338437 2.481149 3.493368 5.422812 4.783828 4.816227 3.917155 2.897840 3.276655 4.180564 5.528779 4.866862 0.000000 6.895372 8.587957 6.403716 7.190027 4.909194 7.358941 4.610532 4.120441 2.181594 3.425580 2.731806 1.104397 6.976778 6.832278 8.090173 6.478307 7.922199 5.556687 4.825136 8.735724 9.160794 3.746122 2.529189 6.559696 0.000000 7.145136 8.720147 6.406083 7.304176 4.910056 7.231454 4.113206 4.620076 2.181665 2.719089 3.436923 1.104264 6.712717 7.201879 8.056808 6.299941 7.571157 4.809474 5.571479 8.980419 9.111637 2.507004 3.761749 6.787649 1.787534 0.000000 7.197548 8.380534 6.368893 6.913231 4.884836 6.711841 4.362877 4.344981 2.177634 3.101490 3.077121 1.107619 6.862285 6.624769 7.350790 5.694203 7.241088 5.198557 5.177575 8.733486 8.871703 3.221093 3.175303 7.054451 1.780344 1.780869 0.000000 2.0761314 0.4701097 0.4425918 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= 148 149 149 149 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4952 LenP2D= 17043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.96D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.038366208077 -519.127451223022 -0.089085014946 -519.312553882224 -0.185102659201 -519.317938439453 -0.005384557229 -519.321180140721 -0.003241701269 -519.321290758651 -0.000110617930 -519.321296211243 -0.000005452592 -519.321298476901 -0.000002265658 -519.321414652423 -0.000116175521 -519.321414883016 -0.000000230593 -519.321414868750 0.000000014267 -519.321414910771 -0.000000042021 -519.321414913494 -0.000000002724 -519.321414913600 -0.000000000106 -519.321414913633 -0.000000000033 -519.321414914 15 5.175071723248e+02 -2.612933502029e+03 8.743136182286e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.15738966e-01 3.17084520e-01 1.10676977e-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 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 -0.013818813 -0.031257378 -0.009751849 -0.010519116 -0.001415917 0.005371761 0.021077569 0.016886268 0.006982166 -0.007635935 0.011171628 -0.014164261 -0.034833189 0.003257317 -0.012226532 0.006082187 0.003170675 0.005034152 0.010467688 0.004688975 -0.010881084 0.009717364 -0.000271884 0.016025648 0.014584607 0.000202173 0.000320454 -0.000628017 0.001152526 -0.010366780 -0.005486605 -0.002153289 0.010313831 0.008990457 -0.002100157 0.000794254 -0.003293633 0.001535026 -0.005226682 0.005707254 -0.002971554 0.007734412 -0.005145735 0.000149524 0.002465456 0.006668853 0.001199884 -0.000505882 -0.001266989 -0.000024669 -0.007210697 -0.005152594 -0.000562799 -0.005296644 -0.005537338 -0.001544887 0.004681744 -0.006145216 -0.009983903 0.005022651 -0.005365858 0.006302755 -0.010172003 0.006012209 0.000824097 -0.003872643 0.004796755 -0.000228103 0.005120203 -0.001794465 -0.005106437 0.017469760 0.003052887 -0.000624778 0.005627349 0.004119314 0.000813280 -0.004848303 0.005346358 0.006891629 0.001559520 0.034833189 0.008942819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -519.341607259457 -519.341764223863 -0.000156964406 -519.341758699908 0.000005523955 -519.341767733540 -0.000009033632 -519.341926444992 -0.000158711452 -519.341926211157 0.000000233836 -519.341926735746 -0.000000524589 -519.341926786561 -0.000000050815 -519.341926794704 -0.000000008143 -519.341926794919 -0.000000000214 -519.341926794946 -0.000000000028 -519.341926794945 0.000000000001 -519.341926795 12 5.166362776470e+02 -2.587913040236e+03 8.624878187472e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 402653184 MDV= 338431806 LenX= 338431806 LenY= 338408865 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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 -18.758495 -13.959042 -9.947429 -9.922652 -9.917056 -9.910824 -9.906640 -9.904625 -9.904014 -9.903679 -9.894099 -9.877836 -0.924386 -0.793844 -0.779161 -0.712138 -0.674173 -0.666489 -0.631393 -0.591599 -0.551217 -0.529650 -0.507379 -0.462767 -0.447284 -0.420765 -0.413584 -0.403773 -0.391419 -0.382222 -0.373622 -0.371787 -0.355836 -0.339132 -0.322192 -0.318859 -0.313410 -0.304055 -0.298452 -0.295832 -0.275635 -0.230102 -0.225847 -0.212366 -0.165849 -0.040507 -0.039332 0.050742 0.082399 0.087078 0.092288 0.103086 0.112778 0.120682 0.128939 0.134133 0.137655 0.148828 0.153622 0.159666 0.167827 0.175659 0.178193 0.180013 0.194117 0.199592 0.201843 0.211079 0.224767 0.232938 0.247559 0.254583 0.273355 0.275982 0.293618 0.299484 0.321703 0.327514 0.331375 0.348361 0.356332 0.362016 0.368543 0.386388 0.387438 0.397196 0.401644 0.407999 0.410553 0.427659 0.440355 0.447692 0.465580 0.476942 0.493923 0.509642 0.515335 0.522002 0.568589 0.575365 0.614980 0.629695 0.640815 0.653902 0.659747 0.686125 0.731482 0.749313 0.775760 0.783805 0.820374 0.877146 0.891933 0.921985 0.935621 0.946251 0.961716 0.980209 0.986950 1.015172 1.033132 1.052520 1.056430 1.073497 1.083779 1.118521 1.128209 1.145865 1.175319 1.182364 1.199613 1.268575 1.300560 1.322540 1.381575 1.474028 1.479788 1.721812 22.316021 22.514391 22.562260 22.578737 22.614276 22.650904 22.657887 22.671678 22.718690 22.787550 31.498595 41.520582 29.118430 22.049117 15.958897 15.959999 15.956681 15.954674 15.954704 15.954977 15.954710 15.954691 15.956157 15.956550 2.500775 1.766775 1.506403 1.574973 1.599136 1.536660 1.493537 1.592620 1.383322 1.477850 1.392170 1.423052 1.155398 1.271452 1.362748 1.291272 1.359717 1.257217 0.930120 1.189131 1.220867 1.221943 1.266290 1.241101 1.455762 1.309339 1.242703 1.399135 1.889042 1.670143 1.313073 1.607786 1.687040 1.468122 1.395985 1.513841 1.495020 1.165986 1.209808 1.189747 1.337733 1.176342 1.178833 1.084859 1.544944 1.169795 1.243011 1.227614 1.017116 1.143995 1.321853 1.328254 1.455425 0.911960 1.428389 1.513946 1.293496 1.434648 1.464781 1.304209 1.284694 1.369515 1.447124 1.555808 1.488440 1.459566 1.379166 1.448471 1.870635 1.708761 1.914808 2.043442 1.751108 1.972829 2.163503 2.045646 1.809934 2.235150 1.893917 1.603126 1.989871 2.052473 2.150023 2.022986 2.155864 1.926830 1.795421 2.346831 2.308807 3.251314 2.617295 2.409049 1.883100 2.105094 2.209054 2.277175 2.418340 2.402562 2.644144 2.978737 3.134485 2.983821 2.975244 2.856217 3.028993 2.997067 3.012166 2.750280 2.997457 2.869986 2.986477 2.645680 2.684697 2.718264 2.709789 2.702249 2.681526 2.615962 2.674847 2.549943 3.015981 2.994547 2.805232 2.976665 3.384273 4.725862 57.410282 57.418504 57.411149 57.408482 57.402395 57.383155 57.383584 57.388534 57.398306 57.382757 80.072865 105.848976 5.166362776470D+02 PT2061.500S Thu May 4 16:47:04 2017 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 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 -0.415160 -0.481104 -0.327355 -0.239855 0.638832 -0.708934 -0.477307 -0.397846 0.464437 -0.408445 -0.430971 -0.812716 0.222345 0.234947 0.243498 0.234710 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85947 0.94208 0.92965 1.20523 0.97132 1.25758 0.44141 0.24072 0.48922 1.15935 0.83110 0.83744 0.77489 0.94816 1.06617 1.05387 0.24942 0.33418 0.29217 1.17448 0.81392 0.73841 0.62451 0.88320 0.75548 0.89867 0.11751 0.04823 0.18751 1.17441 0.81413 0.73566 0.53553 0.78843 0.86331 0.92092 0.02408 0.03511 0.22501 1.17439 0.81399 0.75360 0.40587 0.89764 0.78412 0.91028 -0.14527 0.22564 -0.26391 1.17424 0.81433 0.72457 0.69096 0.93190 0.87690 0.90397 0.24419 0.16135 0.19818 1.17439 0.81403 0.75094 0.55460 0.91701 0.77090 0.92339 0.11214 0.24215 0.18223 1.17438 0.81400 0.75093 0.54808 0.92242 0.76896 0.92100 0.09304 0.24560 0.14182 1.17444 0.81406 0.75840 0.39424 0.89512 0.76305 0.90869 -0.12150 0.18217 -0.20392 1.17440 0.81406 0.75105 0.54895 0.91700 0.77550 0.91804 0.12322 0.24999 0.11495 1.17440 0.81404 0.75068 0.55739 0.91570 0.77457 0.92038 0.08138 0.23710 0.15791 1.17420 0.81433 0.72364 0.72924 0.87305 0.92439 0.93297 0.15091 0.23296 0.24987 0.51606 0.29686 0.51704 0.24991 0.50887 0.24678 0.50996 0.25439 0.50987 0.29750 0.51599 0.25285 0.51385 0.22591 0.49698 0.21047 0.50345 0.24713 0.51635 0.25482 0.51620 0.25491 0.48702 0.16835 0.50993 0.26487 0.51017 0.26565 0.50675 0.25683 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 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 -0.469030 -0.546748 -0.241910 -0.116593 0.443659 -0.720588 -0.441786 -0.380243 0.435243 -0.387156 -0.383552 -0.805556 0.187083 0.233052 0.244341 0.235652 0.192628 0.231165 0.260233 0.292545 0.249415 0.228828 0.228892 0.344628 0.225199 0.224184 0.236414 0.00000 9.20847526e-01 -2.03462599e-01 -6.57417078e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3406 -0.5172 -1.6710 2.9220 -74.3185 -73.3971 -69.0528 2.8285 7.3693 -1.2421 -2.0623 -1.1410 3.2033 2.8285 7.3693 -1.2421 65.7005 -23.4063 -15.0570 2.9682 -8.6490 -29.6321 11.3313 -5.0339 -5.4634 0.8212 -2752.4745 -415.0617 -352.5904 98.0519 106.2656 29.6178 47.8018 -4.0920 25.5834 -556.3990 -504.2633 -146.7269 -15.8485 1.9644 7.3489 0 -519.3419268 6.868E-9 1.102E-4 -1.5332841,-0.8482891,2.3815732,2.1028879,5.478869,-0.9234949 C01 [X(C10H15N1O1)] 0.9208475 -0.2034626 -0.6574171 @ 0.000100619 0.000510241 -0.000232412 -0.000190287 -0.000076495 0.000030683 -0.000099050 -0.000617704 0.000265586 0.000160010 0.000152498 0.000054647 0.000104258 0.000046898 -0.000119352 0.000068783 -0.000081665 -0.000051613 0.000002925 0.000018360 0.000017994 -0.000069773 -0.000081755 0.000079917 -0.000001309 -0.000030665 0.000068484 -0.000034329 -0.000014824 -0.000028282 0.000078803 0.000057897 -0.000029366 0.000013352 0.000012051 -0.000027826 -0.000041448 0.000058958 -0.000058147 -0.000015077 0.000019668 -0.000019830 -0.000018908 0.000001725 0.000014596 -0.000001170 -0.000000942 0.000015304 -0.000015177 -0.000010006 0.000012651 -0.000008262 -0.000009430 -0.000013467 0.000005631 0.000046053 -0.000004735 0.000001115 -0.000023309 -0.000007661 -0.000016145 -0.000006012 0.000008749 0.000006274 0.000002715 -0.000011231 -0.000005804 -0.000020335 0.000010245 -0.000050610 0.000060917 0.000038135 0.000014836 -0.000019305 -0.000000354 0.000005203 0.000004812 -0.000015650 0.000005539 -0.000000347 0.000002935 150.11309999999997 AuxInfo=1/0/N:12,6,10,11,7,8,9,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s5;;s7s9;s8s9;s9;s3;s4;s6;s6;s6;s7;s8;s2;s2;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000037044 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,6,10,11,7,8,9,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s5;;s7s9;s8s9;s9;s3;s4;s6;s6;s6;s7;s8;s2;s2;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5614.inp" -scrdir="/scratch/" chk=000037044-Freq.chk nprocshared=4 mem=3GB #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 000037044 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 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 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 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 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| 0.000722 0.000134 0.160949 0.033315 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.516353e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 689.4469915590 150 348 150 45 45 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 27 27 27 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 0 150.11309999999997 AuxInfo=1/0/N:12,6,10,11,7,8,9,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s5;;s7s9;s8s9;s9;s3;s4;s6;s6;s6;s7;s8;s2;s2;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.765430 0.000000 1.486537 2.529633 0.000000 2.405960 1.473757 1.566913 0.000000 2.479969 3.882351 1.517984 2.587132 0.000000 3.799783 2.464168 2.566809 1.538831 3.129862 0.000000 3.669880 4.894279 2.556117 3.609088 1.416916 3.648592 0.000000 2.976308 4.546631 2.552226 3.254640 1.420266 3.936935 2.436209 0.000000 5.127965 6.625799 4.388151 5.208526 2.870391 5.307066 2.464202 2.466424 0.000000 4.834750 6.174889 3.855902 4.803252 2.460733 4.726517 1.412307 2.815744 1.418487 0.000000 4.329501 5.901378 3.850352 4.541140 2.459174 4.950572 2.811612 1.410373 1.420217 2.432021 0.000000 6.609001 8.107922 5.906826 6.672458 4.389290 6.663121 3.859447 3.859724 1.519102 2.558338 2.558749 0.000000 2.134161 2.818942 1.113717 2.188774 2.163869 2.777892 2.640059 3.457045 4.881852 4.048097 4.618947 6.375486 0.000000 2.645609 2.095583 2.156450 1.108429 2.747717 2.170563 3.956163 2.893369 5.040716 4.942471 4.140372 6.436041 3.073987 0.000000 4.575066 2.683584 3.520011 2.171853 4.112255 1.103149 4.690845 4.717171 6.135179 5.673751 5.694303 7.420407 3.794525 2.504395 0.000000 4.170520 3.432415 2.810962 2.197945 2.792781 1.103043 3.074647 3.491824 4.460841 3.923822 4.256805 5.727824 3.110658 2.525498 1.795019 0.000000 4.129191 2.752732 2.849154 2.193952 3.552573 1.108688 3.783876 4.627133 5.786372 4.957106 5.624574 7.144730 2.603957 3.100539 1.789002 1.789149 0.000000 3.968229 4.910397 2.763342 3.799755 2.178159 3.650480 1.097570 3.433459 3.452894 2.175311 3.909126 4.732568 2.386318 4.410494 4.727336 3.230728 3.454903 0.000000 2.731575 4.268691 2.748509 3.175080 2.175850 4.150582 3.428864 1.096004 3.457310 3.911624 2.178652 4.736327 3.809178 2.544394 4.776014 3.916511 4.956249 4.338699 0.000000 2.339668 1.027266 2.688035 2.084833 4.087448 3.375081 5.226865 4.622676 6.866621 6.503138 6.026576 8.360043 3.058208 2.459169 3.661187 4.244192 3.672185 5.310744 4.187931 0.000000 3.309159 1.027839 2.915219 2.099088 4.326139 2.622384 5.116084 5.218370 7.104735 6.464787 6.543729 8.594598 2.800883 2.972899 2.864751 3.672963 2.482069 4.907070 5.090291 1.696154 0.000000 5.767077 7.012718 4.729806 5.674708 3.449506 5.412380 2.174945 3.912737 2.177191 1.097048 3.428942 2.762029 4.727057 5.913731 6.353590 4.577217 5.484102 2.497401 5.008565 7.394199 7.190259 0.000000 5.002697 6.581103 4.723712 5.277192 3.448935 5.759242 3.908831 2.172678 2.177483 3.427981 1.097256 2.759673 5.585026 4.689187 6.386700 5.080381 6.533374 5.006337 2.503584 6.637263 7.318401 4.338206 0.000000 0.990275 3.728562 2.031187 3.280225 2.572564 4.558908 3.588902 3.004936 4.912427 4.636121 4.197610 6.338437 2.481149 3.493367 5.422811 4.783828 4.816227 3.917155 2.897839 3.276656 4.180564 5.528779 4.866861 0.000000 6.895372 8.587958 6.403716 7.190027 4.909194 7.358941 4.610532 4.120440 2.181594 3.425580 2.731806 1.104397 6.976778 6.832278 8.090173 6.478307 7.922200 5.556688 4.825136 8.735724 9.160794 3.746123 2.529189 6.559695 0.000000 7.145136 8.720147 6.406083 7.304175 4.910055 7.231453 4.113206 4.620076 2.181664 2.719088 3.436923 1.104264 6.712716 7.201879 8.056807 6.299940 7.571156 4.809474 5.571479 8.980419 9.111637 2.507004 3.761748 6.787648 1.787535 0.000000 7.197548 8.380534 6.368893 6.913231 4.884836 6.711842 4.362877 4.344981 2.177634 3.101490 3.077120 1.107619 6.862285 6.624770 7.350790 5.694204 7.241089 5.198557 5.177576 8.733486 8.871703 3.221093 3.175303 7.054450 1.780344 1.780869 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,6,10,11,7,8,9,4,5,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:27ONCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s5;;s7s9;s8s9;s9;s3;s4;s6;s6;s6;s7;s8;s2;s2;s10;s11;s1;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0761315 0.4701096 0.4425918 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= 5253 NPrTT= 26403 LenC2= 4952 LenP2D= 17043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 7.96D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.082173391354 -519.155754955305 -0.073581563951 -519.326997728284 -0.171242772978 -519.336780866137 -0.009783137854 -519.341334893986 -0.004554027849 -519.341829906455 -0.000495012469 -519.341845914957 -0.000016008502 -519.341849522882 -0.000003607926 -519.341935095074 -0.000085572192 -519.341935191428 -0.000000096354 -519.341935207002 -0.000000015574 -519.341935279457 -0.000000072455 -519.341935282741 -0.000000003283 -519.341935282786 -0.000000000045 -519.341935282818 -0.000000000032 -519.341935282810 0.000000000008 -519.341935283 16 5.166362300993e+02 -2.587912995189e+03 8.624878382474e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 402653184 MDV= 338431554 LenX= 338431554 LenY= 338408613 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862810. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 2.98D+02 9.03D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 6.21D+01 1.42D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 2.11D-01 6.66D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 4.96D-05 1.20D-03. 42 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 4.01D-09 4.91D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 1.54D-13 3.88D-08. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 2.13D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.964 -4.686 98.882 4.860 14.624 94.173 278.199 -17.428 175.663 11.864 49.977 175.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT989S Thu May 4 16:51:19 2017 -18.75849 -13.95905 -9.94743 -9.92266 -9.91705 -9.91082 -9.90664 -9.90462 -9.90401 -9.90368 -9.89410 -9.87784 -0.92438 -0.79385 -0.77916 -0.71214 -0.67417 -0.66649 -0.63139 -0.59160 -0.55122 -0.52965 -0.50738 -0.46276 -0.44729 -0.42077 -0.41358 -0.40377 -0.39142 -0.38222 -0.37362 -0.37179 -0.35584 -0.33913 -0.32219 -0.31886 -0.31341 -0.30406 -0.29845 -0.29583 -0.27563 -0.23010 -0.22584 -0.21236 -0.16585 -0.04051 -0.03933 0.05074 0.08240 0.08707 0.09229 0.10309 0.11278 0.12069 0.12894 0.13413 0.13765 0.14882 0.15362 0.15966 0.16783 0.17565 0.17821 0.18001 0.19412 0.19958 0.20184 0.21108 0.22476 0.23294 0.24756 0.25459 0.27335 0.27601 0.29361 0.29947 0.32173 0.32752 0.33142 0.34836 0.35636 0.36204 0.36853 0.38641 0.38747 0.39718 0.40166 0.40801 0.41053 0.42768 0.44036 0.44768 0.46561 0.47697 0.49394 0.50966 0.51535 0.52203 0.56858 0.57536 0.61498 0.62970 0.64082 0.65391 0.65977 0.68611 0.73151 0.74933 0.77578 0.78381 0.82037 0.87715 0.89194 0.92198 0.93562 0.94625 0.96172 0.98022 0.98695 1.01518 1.03313 1.05253 1.05645 1.07350 1.08378 1.11852 1.12822 1.14587 1.17531 1.18233 1.19960 1.26857 1.30057 1.32255 1.38160 1.47404 1.47981 1.72179 22.31603 22.51439 22.56226 22.57874 22.61427 22.65090 22.65789 22.67168 22.71870 22.78756 31.49859 41.52059 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 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 -0.469074 -0.546867 -0.241838 -0.116292 0.443431 -0.720739 -0.441728 -0.380037 0.435241 -0.386966 -0.383678 -0.805546 0.187017 0.233000 0.244357 0.235671 0.192658 0.231149 0.260173 0.292549 0.249433 0.228750 0.228927 0.344622 0.225199 0.224179 0.236411 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.124452 -0.004885 -0.054821 0.116707 0.443431 -0.048054 -0.210579 -0.119864 0.435241 -0.158216 -0.154751 -0.119757 0.00000 -9.14482008e-01 1.57959889e-01 6.78399198e-01 1.69963792e+02 -4.68590289e+00 9.88817339e+01 4.85969083e+00 1.46244746e+01 9.41727331e+01 -36.4527 -7.4605 -4.1268 0.0001 0.0003 0.0005 11.4024 52.9133 60.5126 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.0560 52.8512 60.4551 75.2436 165.7356 179.1219 224.6520 263.5927 289.5565 296.8317 317.9775 333.0276 354.8356 397.7370 410.4118 433.3501 498.2807 538.7301 569.8628 635.8196 715.9096 731.2843 765.4646 815.9237 834.3457 854.0179 864.2431 922.6921 947.2827 962.1337 976.5954 984.6187 1002.4333 1012.4256 1046.7183 1077.4712 1122.5610 1153.0308 1185.9525 1193.7301 1206.5675 1222.2597 1239.8465 1280.4914 1302.1915 1318.2479 1341.6093 1365.9527 1378.2340 1388.4518 1396.5341 1406.8395 1471.4264 1471.9032 1472.1579 1478.0722 1504.8315 1581.2917 1622.3040 1642.9629 2931.5571 2974.5600 2974.7281 2992.6093 3055.6765 3072.1351 3084.3947 3103.6581 3109.8021 3117.8486 3134.2930 3147.2192 3425.6245 3553.1240 3569.0069 1.0186 3.5980 3.1311 3.7323 3.8040 4.6655 1.0814 3.0840 1.9276 1.3317 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