Gaussian 09 GINC-KIMIK2125 CBGUSER 000044856 EM64L-G09RevD.01 10-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 178.12319999999994 0 1 AuxInfo=1/0/N:10,14,7,8,11,5,12,6,9,4,13,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s2s12;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6633.inp" -scrdir="/scratch/" chk=000044856.chk nprocshared=8 mem=31GB #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 000044856 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 14 13 4 6 9 5 10 15 7 16 17 8 18 19 8 20 21 22 23 11 24 25 26 27 28 12 29 30 13 31 32 33 34 35 1.3663 1.4313 1.2234 1.4811 1.4738 1.4658 1.5421 1.5353 1.099 1.5232 1.0982 1.0968 1.5268 1.0981 1.0927 1.5206 1.0955 1.0968 1.096 1.0975 1.5272 1.0973 1.0948 1.096 1.0942 1.0958 1.5284 1.0941 1.0992 1.5116 1.0968 1.095 1.0932 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 13 4 4 6 3 3 3 5 5 10 4 4 4 7 7 16 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 3 3 3 11 11 24 4 4 4 26 26 27 9 9 9 12 12 29 11 11 11 13 13 31 1 1 2 1 1 1 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 6 9 9 5 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 2 12 12 33 34 35 34 35 35 115.4946 111.1731 112.546 109.1326 110.3124 112.68 109.4778 108.132 108.2468 107.8641 111.9332 109.8825 110.0246 109.1842 108.9044 106.7684 111.8151 110.8058 112.3294 109.64 104.5208 107.4619 110.1646 110.0909 109.6022 110.1122 109.687 107.1318 110.9928 109.8337 109.6994 109.6631 109.6057 106.9593 110.3292 111.3944 111.159 109.8349 106.8226 107.1503 110.6906 111.9135 111.3896 106.4824 107.6588 108.4868 111.1931 113.507 107.6011 111.9973 108.0073 104.0428 112.0239 108.9758 111.8756 108.7732 106.7204 108.3572 125.8995 108.8613 125.2392 108.1237 110.244 110.2472 108.7192 108.7237 110.7155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 13 13 13 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 10 10 10 15 15 15 3 3 3 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 9 9 9 29 29 29 30 30 30 11 11 31 31 32 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 2 12 33 34 35 5 10 15 5 10 15 8 18 19 8 18 19 11 24 25 11 24 25 7 16 17 7 16 17 7 16 17 26 27 28 26 27 28 26 27 28 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 2 1 2 1 2 -0.0078 -179.9994 -179.9879 61.2857 -61.2541 -57.6643 -178.6179 61.352 179.5586 58.605 -61.4251 58.8418 -63.8001 175.9949 -176.4361 60.922 -59.283 -174.6834 63.0552 -56.3667 61.4014 -60.86 179.7181 55.608 -65.8804 176.8397 179.2396 57.7512 -59.5286 -64.155 174.3566 57.0768 170.8032 -70.5876 51.0555 48.6125 167.2217 -71.1352 -68.2406 50.3685 172.0117 -53.3303 -174.9559 67.4493 68.5594 -53.0662 -170.661 -175.2067 63.1676 -54.4271 -56.4399 -177.8755 64.8339 66.864 -54.5716 -171.8622 -178.2034 60.361 -56.9296 53.0891 174.6247 -68.2398 174.7021 -63.7623 53.3732 -67.6397 53.8959 171.0314 59.1351 -68.219 177.2247 -177.6903 54.9556 -59.6007 -61.8063 170.8396 56.2833 178.3274 57.9164 -61.8813 -53.5011 -173.9121 66.2902 60.4835 -59.9275 -179.7252 -151.0097 28.9986 -30.481 149.5273 86.2262 -93.7655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 210 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7334 LenP2D= 24139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00175 0.00315 0.00426 0.00565 0.00686 0.00698 0.00957 0.01273 0.01745 0.02142 0.02300 0.03066 0.03589 0.03694 0.04020 0.04050 0.04220 0.04478 0.04614 0.04849 0.04877 0.04904 0.05012 0.05154 0.05287 0.05635 0.05689 0.05702 0.06016 0.06289 0.07084 0.07906 0.07965 0.08222 0.08376 0.08912 0.09221 0.09363 0.09523 0.10370 0.10589 0.10729 0.12043 0.12105 0.12670 0.13016 0.14575 0.15407 0.15887 0.15957 0.16018 0.16033 0.16073 0.16136 0.17623 0.20623 0.20750 0.22182 0.22551 0.23811 0.24637 0.25714 0.26491 0.27953 0.28747 0.29042 0.29288 0.29510 0.29850 0.30011 0.31158 0.33331 0.33814 0.33868 0.33899 0.33974 0.33975 0.34036 0.34041 0.34083 0.34129 0.34151 0.34176 0.34196 0.34236 0.34295 0.34336 0.34367 0.34389 0.34477 0.34527 0.34725 0.35727 0.38505 0.40130 0.43436 0.50630 0.92308 RFO step: Lambda=-9.40131905D-08. 1 2 3 0.00192424 0.00000181 0.00000000 0.00000089 0.00000005 0.00000005 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 R34 R35 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 A60 A61 A62 A63 A64 A65 A66 A67 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.65082 2.80141 2.37017 2.83658 2.81711 2.81290 2.93101 2.91869 2.12507 2.91425 2.09520 2.09272 2.90842 2.12236 2.08583 2.91372 2.09135 2.09755 2.09204 2.09256 2.92383 2.11684 2.08456 2.08843 2.08581 2.08978 2.91683 2.08739 2.09261 2.85972 2.08621 2.09899 2.07705 2.08488 2.08473 2.01567 1.94530 1.99285 1.93420 1.91238 1.95991 1.91214 1.90593 1.87698 1.89459 1.96740 1.88601 1.89307 1.91262 1.92638 1.87568 1.95613 1.92842 1.89379 1.90398 1.91094 1.86845 1.91301 1.92730 1.91181 1.93545 1.90893 1.86670 1.92298 1.90784 1.90147 1.93716 1.91481 1.87875 1.97033 1.94403 1.89198 1.90089 1.88689 1.86596 1.90945 1.98007 1.91942 1.86891 1.88822 1.89513 1.94589 1.94415 1.89182 1.89938 1.92623 1.85434 1.97022 1.95719 1.87029 1.90786 1.89282 1.86079 2.13452 1.93736 2.21108 1.82954 1.92644 1.92593 1.93997 1.94026 1.90123 0.02437 -3.09602 3.13802 1.04766 -1.05472 -0.99310 -3.11430 1.06222 3.08181 0.96061 -1.14605 1.03453 -1.09292 -3.13636 -3.00864 1.14710 -0.89634 -2.81730 1.32085 -0.72741 1.25186 -0.89318 -2.94144 0.96918 -1.14708 3.10776 3.12254 1.00628 -1.02207 -1.10798 3.05895 1.03060 2.91735 -1.28040 0.84577 0.79247 2.87790 -1.27911 -1.24908 0.83635 2.96252 -0.94934 -3.08659 1.14515 1.15170 -0.98555 -3.03699 -3.06912 1.07682 -0.97462 -1.00017 -3.13331 1.10124 1.14120 -0.99194 -3.04058 -3.10254 1.04751 -1.00113 0.93966 3.05539 -1.15369 3.07205 -1.09540 0.97870 -1.15660 0.95914 3.03324 0.99146 -1.13406 3.11504 -3.12285 1.03481 -0.99927 -1.10136 3.05630 1.02222 -2.86995 1.24892 -0.78721 -0.71872 -2.88303 1.36403 1.30972 -0.85460 -2.89072 -2.61033 0.55361 -0.41913 2.74481 1.60319 -1.51606 0.00002 0.00014 -0.00012 0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 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-0.00042 -0.00021 -0.00023 -0.00007 -0.00039 -0.00041 -0.00025 0.00349 0.00315 0.00317 0.00283 0.00354 0.00321 2.65086 2.80186 2.37004 2.83682 2.81715 2.81293 2.93093 2.91863 2.12494 2.91426 2.09518 2.09271 2.90845 2.12222 2.08580 2.91372 2.09134 2.09757 2.09203 2.09256 2.92388 2.11677 2.08455 2.08842 2.08581 2.08977 2.91694 2.08737 2.09268 2.85964 2.08622 2.09897 2.07704 2.08483 2.08468 2.01557 1.94524 1.99277 1.93418 1.91238 1.95980 1.91214 1.90604 1.87702 1.89456 1.96729 1.88603 1.89317 1.91275 1.92631 1.87561 1.95607 1.92845 1.89386 1.90410 1.91072 1.86852 1.91311 1.92738 1.91174 1.93545 1.90888 1.86665 1.92311 1.90797 1.90137 1.93707 1.91483 1.87865 1.97046 1.94396 1.89203 1.90089 1.88672 1.86601 1.90955 1.97996 1.91952 1.86888 1.88809 1.89519 1.94580 1.94436 1.89184 1.89958 1.92602 1.85419 1.97027 1.95679 1.87013 1.90808 1.89300 1.86093 2.13459 1.93745 2.21093 1.82937 1.92639 1.92580 1.93998 1.94025 1.90156 0.02439 -3.09632 3.13753 1.04728 -1.05539 -0.99335 -3.11461 1.06202 3.08171 0.96044 -1.14610 1.03450 -1.09308 -3.13666 -3.00885 1.14676 -0.89682 -2.81897 1.31914 -0.72917 1.25035 -0.89473 -2.94303 0.96934 -1.14702 3.10782 3.12263 1.00627 -1.02208 -1.10785 3.05898 1.03063 2.91691 -1.28088 0.84537 0.79203 2.87742 -1.27952 -1.24961 0.83578 2.96203 -0.94930 -3.08666 1.14514 1.15180 -0.98557 -3.03695 -3.06907 1.07675 -0.97463 -0.99998 -3.13318 1.10147 1.14147 -0.99174 -3.04027 -3.10224 1.04774 -1.00079 0.93951 3.05545 -1.15381 3.07206 -1.09519 0.97874 -1.15668 0.95926 3.03318 0.99126 -1.13461 3.11455 -3.12305 1.03427 -0.99976 -1.10160 3.05572 1.02169 -2.87051 1.24834 -0.78763 -0.71893 -2.88326 1.36395 1.30933 -0.85500 -2.89097 -2.60685 0.55676 -0.41596 2.74764 1.60673 -1.51285 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000017 0.007970 0.001924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465927e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 13 14 13 4 6 9 5 10 15 7 16 17 8 18 19 8 20 21 22 23 11 24 25 26 27 28 12 29 30 13 31 32 33 34 35 1.4028 1.4824 1.2542 1.5011 1.4908 1.4885 1.551 1.5445 1.1245 1.5422 1.1087 1.1074 1.5391 1.1231 1.1038 1.5419 1.1067 1.11 1.1071 1.1073 1.5472 1.1202 1.1031 1.1052 1.1038 1.1059 1.5435 1.1046 1.1074 1.5133 1.104 1.1107 1.0991 1.1033 1.1032 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 13 4 4 6 3 3 3 5 5 10 4 4 4 7 7 16 3 3 3 8 8 18 5 5 5 8 8 20 6 6 6 7 7 22 3 3 3 11 11 24 4 4 4 26 26 27 9 9 9 12 12 29 11 11 11 13 13 31 1 1 2 1 1 1 33 33 34 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 14 6 9 9 5 10 15 10 15 15 7 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 2 12 12 33 34 35 34 35 35 115.4894 111.4573 114.1822 110.8217 109.5711 112.2946 109.5575 109.2016 107.5432 108.5521 112.7235 108.0604 108.4647 109.5852 110.3736 107.4685 112.0783 110.4905 108.5063 109.09 109.4887 107.0542 109.6076 110.426 109.5389 110.893 109.3736 106.9543 110.1784 109.3109 108.946 110.991 109.7106 107.6445 112.8914 111.3845 108.4026 108.913 108.1106 106.9118 109.4037 113.4495 109.9744 107.0804 108.1868 108.5832 111.4911 111.3914 108.3935 108.8267 110.3646 106.2456 112.8851 112.1388 107.1599 109.3125 108.4506 106.6155 122.2992 111.0028 126.6853 104.825 110.3771 110.3479 111.152 111.1689 108.9326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 13 13 13 6 6 6 9 9 9 4 4 4 9 9 9 4 4 4 6 6 6 3 3 3 10 10 10 15 15 15 3 3 3 5 5 5 15 15 15 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 3 3 3 24 24 24 25 25 25 9 9 9 29 29 29 30 30 30 11 11 31 31 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 13 13 14 14 14 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 2 12 33 34 35 5 10 15 5 10 15 8 18 19 8 18 19 11 24 25 11 24 25 7 16 17 7 16 17 7 16 17 26 27 28 26 27 28 26 27 28 8 20 21 8 20 21 8 20 21 7 22 23 7 22 23 7 22 23 6 22 23 6 22 23 6 22 23 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 1 2 1 2 1 1.3965 -177.3887 179.7953 60.0267 -60.4311 -56.9005 -178.4363 60.8609 176.5747 55.039 -65.6638 59.2742 -62.6197 -179.7002 -172.3822 65.7239 -51.3566 -161.4192 75.6792 -41.6774 71.7262 -51.1753 -168.5319 55.5299 -65.7226 178.0613 178.9082 57.6557 -58.5604 -63.4824 175.2651 59.049 167.1518 -73.3618 48.4589 45.405 164.8915 -73.2879 -71.5673 47.9192 169.7399 -54.3934 -176.8488 65.6122 65.9878 -56.4676 -174.0066 -175.8475 61.6971 -55.8418 -57.3053 -179.5254 63.0964 65.386 -56.8341 -174.2123 -177.7622 60.0177 -57.3605 53.8385 175.0612 -66.1018 176.0156 -62.7617 56.0753 -66.268 54.9546 173.7917 56.8067 -64.9769 178.4788 -178.9259 59.2905 -57.2538 -63.1032 175.1132 58.5689 -164.4359 71.5579 -45.1036 -41.1794 -165.1856 78.1529 75.0415 -48.9648 -165.6263 -149.561 31.7195 -24.0145 157.266 91.8559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 178.12319999999994 AuxInfo=1/0/N:10,14,7,8,11,5,12,6,9,4,13,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s2s12;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307346 0.000000 5.223889 4.892961 0.000000 6.496110 6.355715 1.481104 0.000000 7.228990 7.147963 2.481463 1.542145 0.000000 5.697282 4.835094 1.473772 2.437719 2.889670 0.000000 7.592434 7.121140 2.932647 2.540279 1.523165 2.511372 0.000000 6.496617 5.797144 2.485057 2.920136 2.495846 1.526803 1.520641 0.000000 4.811276 4.380102 1.465753 2.450895 3.806328 2.395091 4.304712 3.768727 0.000000 6.596720 6.910071 2.510851 1.535291 2.491784 3.817829 3.866542 4.331206 2.963958 0.000000 3.642382 2.883939 2.456824 3.794465 4.933559 2.868399 5.188636 4.241389 1.527161 4.328851 0.000000 2.342489 2.432246 2.934726 4.266982 5.149815 3.505573 5.520472 4.519633 2.521054 4.578865 1.528369 0.000000 1.366325 1.223400 4.341573 5.735161 6.536054 4.612431 6.735322 5.546619 3.871469 6.087913 2.520645 1.511630 0.000000 1.431274 2.716457 6.570411 7.887276 8.582844 6.896469 8.844156 7.652613 6.127416 8.027237 4.830791 3.676604 2.366191 0.000000 7.240857 6.848821 2.118270 1.099029 2.155792 2.694562 2.797857 3.303247 2.714849 2.144807 4.144087 4.933065 6.360923 8.607070 0.000000 6.821447 7.025312 2.779830 2.176317 1.098247 3.330974 2.150714 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4.122570 3.854267 5.276022 7.146407 3.097760 2.621337 3.242509 4.697639 4.734561 4.962890 4.858160 5.646247 4.459116 4.005494 2.613133 1.790866 1.794212 0.000000 4.011940 2.578776 2.853348 4.310629 5.268564 2.852499 5.302716 4.142289 2.204711 5.021416 1.104600 2.168642 2.652394 5.014194 4.672784 5.360787 6.275414 3.323872 2.085279 6.216499 5.646399 4.579410 4.200159 2.533471 3.092541 6.090483 5.011765 4.936573 0.000000 3.940066 3.323893 3.463282 4.650389 5.921279 4.062725 6.339608 5.462529 2.168271 4.864490 1.107361 2.190503 2.934531 5.093906 4.965089 6.009234 6.788238 4.392535 3.623321 7.326240 6.635248 6.074747 5.536174 2.475651 2.463725 5.959637 4.508029 4.760170 1.769401 0.000000 2.444962 3.306808 3.517166 4.492042 5.444556 4.557807 6.209476 5.496312 2.927367 4.244215 2.210322 1.103974 2.147992 3.916965 5.279850 5.086854 6.286278 5.330940 4.315859 6.995021 6.852066 6.354424 5.146425 3.914952 2.734444 5.262959 4.194036 3.586939 3.093514 2.495615 0.000000 2.918905 2.973145 2.495723 3.659730 4.260844 3.243312 4.766490 3.905077 2.643152 3.922940 2.151245 1.110739 2.141909 4.230156 4.562013 3.840270 5.249565 4.224218 3.005187 5.463353 5.525084 4.741362 3.423148 3.695568 2.958082 4.906744 4.272710 3.318977 2.593539 3.070970 1.775887 0.000000 2.059013 3.791896 7.336506 8.482395 9.007963 7.871593 9.463325 8.412501 7.001053 8.369061 5.739818 4.461538 3.320749 1.099129 9.378348 8.342638 9.942239 8.805632 7.219487 9.962314 10.303874 8.990979 7.665448 7.891331 7.068031 9.283222 8.492453 7.498076 5.949824 5.848468 4.369596 4.877253 0.000000 2.133969 2.715685 6.704552 7.979544 8.355995 6.919511 8.533854 7.321109 6.568404 8.192940 5.263802 4.112411 2.732514 1.103272 8.846078 7.736592 9.376154 7.868450 6.148787 8.973458 9.368483 7.735424 6.548330 7.405046 6.908095 9.134052 8.450545 7.415187 5.163252 5.595680 4.469389 4.343844 1.816710 0.000000 2.133541 2.703632 7.025837 8.352674 9.026237 7.347310 9.295193 8.075608 6.502131 8.462853 5.039655 4.141656 2.734965 1.103192 9.103135 8.544034 10.036064 8.153296 6.524154 9.903086 10.007995 8.516202 7.482693 7.209857 6.755961 9.482099 8.487866 7.766284 5.019573 5.005564 4.335278 4.789560 1.816828 1.795562 0.000000 1.1820508 0.2865026 0.2689225 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8001 NPrTT= 39697 LenC2= 7335 LenP2D= 24063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.24D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.748214539094 -635.872983643463 -0.124769104368 -635.986456974565 -0.113473331102 -635.156101034149 0.830355940416 -636.021271864552 -0.865170830403 -636.106898085565 -0.085626221012 -636.109402099356 -0.002504013791 -636.109728759475 -0.000326660119 -636.109764590700 -0.000035831225 -636.109766448799 -0.000001858099 -636.109933409986 -0.000166961188 -636.109933661353 -0.000000251366 -636.109933561643 0.000000099710 -636.109933735030 -0.000000173387 -636.109933740259 -0.000000005229 -636.109933740468 -0.000000000209 -636.109933740488 -0.000000000020 -636.109933740493 -0.000000000005 -636.109933740 18 6.337682735025e+02 -3.387604629935e+03 1.165435061736e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 4160749568 MDV= 4021959498 LenX= 4021959498 LenY= 4021925933 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.40908061e-01 -3.98276009e-01 -2.35719069e-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 33 34 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001808785 -0.013770743 -0.014018826 -0.021532100 0.030869275 0.024167295 -0.000641668 0.000225254 -0.004933084 0.002764481 -0.004287345 -0.019015761 0.001654331 0.001531652 0.001974557 0.001941627 0.011596240 -0.014086172 0.003122712 0.002450762 -0.003311060 0.003792559 0.002163374 -0.000009154 -0.011213086 0.002891527 -0.004731506 -0.002401536 -0.002278999 0.004222781 -0.006944499 -0.006486566 0.007278602 -0.005616587 0.001176917 0.004920066 0.037508114 -0.025332050 -0.008484031 -0.023142751 0.004495203 -0.005975412 0.008888944 0.000856048 0.013044343 -0.005254650 -0.002112747 -0.004324778 0.005008213 -0.005871181 0.000508645 0.006680970 0.000691869 0.013426328 -0.008948991 -0.004410457 0.003239736 0.004970825 0.003977424 -0.004697563 0.004634492 0.000807435 0.006788737 -0.001145504 0.006934221 0.003725426 -0.004477336 -0.000941921 -0.004881667 0.005929254 -0.000159183 0.013941393 0.002670735 -0.005559075 -0.004209756 0.006161437 0.000040943 -0.001146523 -0.003132525 -0.005323574 0.003758159 -0.004470399 0.001249023 -0.004417577 0.001034883 0.005587877 -0.000603405 -0.003522429 -0.004239552 0.004239287 0.000963195 -0.002758987 -0.005953616 0.008300864 0.000650183 -0.004225027 0.001378007 -0.004494670 -0.004441554 -0.002756643 0.007105629 0.002114665 -0.004013725 0.002726195 0.006116452 0.037508114 0.008740610 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -636.122996365163 -636.123085782845 -0.000089417682 -636.123085951479 -0.000000168634 -636.123121780794 -0.000035829315 -636.123120342631 0.000001438163 -636.123122205574 -0.000001862943 -636.123122181851 0.000000023723 -636.123122222932 -0.000000041081 -636.123122223116 -0.000000000185 -636.123122223166 -0.000000000050 -636.123122223174 -0.000000000008 -636.123122223 11 6.328826335954e+02 -3.366229212874e+03 1.155369353131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854223. IVT= 120540 IEndB= 120540 NGot= 4160749568 MDV= 4021959498 LenX= 4021959498 LenY= 4021925933 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 V V V V V V V V V V V V V V V V V V V V V V V V -18.798999 -18.751185 -13.983852 -10.018483 -9.944140 -9.923294 -9.913780 -9.909189 -9.899195 -9.892497 -9.887016 -9.885560 -9.885524 -9.881648 -0.997743 -0.919781 -0.834540 -0.727925 -0.704059 -0.693926 -0.659524 -0.623380 -0.610454 -0.567709 -0.535574 -0.518285 -0.494376 -0.481869 -0.442658 -0.435467 -0.421104 -0.412200 -0.403440 -0.394025 -0.390734 -0.386239 -0.380176 -0.365641 -0.360677 -0.347534 -0.332738 -0.328385 -0.323907 -0.321343 -0.309574 -0.297415 -0.294436 -0.289320 -0.288528 -0.276722 -0.263373 -0.260304 -0.249581 -0.219137 -0.162188 -0.035598 0.049651 0.079514 0.089789 0.094762 0.099348 0.105216 0.107754 0.110600 0.123119 0.126445 0.132282 0.137353 0.144417 0.150133 0.159848 0.167011 0.168671 0.172429 0.176367 0.180308 0.185511 0.188193 0.195097 0.196668 0.201409 0.204871 0.213230 0.219155 0.224218 0.232538 0.234495 0.239549 0.245422 0.253034 0.261839 0.265447 0.278062 0.285260 0.290725 0.304844 0.309537 0.318270 0.331051 0.343203 0.347283 0.352826 0.367202 0.371799 0.375508 0.383785 0.391419 0.406811 0.425230 0.437514 0.452662 0.453866 0.462288 0.468200 0.472220 0.485264 0.504876 0.518988 0.535546 0.543002 0.553904 0.579133 0.592239 0.666493 0.683101 0.709586 0.723345 0.769898 0.796588 0.831013 0.836598 0.844965 0.855174 0.865272 0.875249 0.925676 0.929483 0.946318 0.957910 0.977155 0.994551 1.018608 1.022322 1.039842 1.050786 1.056222 1.057735 1.077143 1.092338 1.106152 1.117994 1.128186 1.149914 1.172630 1.181919 1.199319 1.203733 1.221578 1.252959 1.291277 1.315705 1.351055 1.412472 1.449828 1.475901 1.589345 1.655271 1.725599 22.399440 22.480152 22.508782 22.567358 22.587347 22.612010 22.646643 22.656881 22.679573 22.684045 22.688790 31.563399 41.505706 41.553672 29.116150 29.117215 22.049362 15.957533 15.958617 15.960242 15.958087 15.957973 15.955667 15.957524 15.958214 15.957483 15.957223 15.956200 2.488703 2.823579 1.666836 1.379246 1.492531 1.402842 1.590421 1.504969 1.470475 1.428323 1.446869 1.493469 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-0.12578 0.13676 0.00057 -0.19833 0.01374 0.18919 0.44052 0.28298 0.02043 -0.00933 -0.17938 -0.00001 -0.00359 0.00524 -0.00824 -0.00626 0.00079 -0.00252 0.00215 0.00195 0.05929 -0.00837 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85925 0.95464 0.89021 1.02127 1.20258 1.18388 0.21391 0.42336 0.39003 1.13253 0.85917 0.97621 0.85293 1.24988 1.04202 1.08550 0.42523 0.25972 0.36805 1.15944 0.83084 0.82806 0.79360 0.98503 0.89823 1.11377 0.16538 0.05648 0.29896 1.17441 0.81413 0.73251 0.53479 0.81020 0.86235 0.89676 0.04298 0.00033 0.10081 1.17430 0.81418 0.72420 0.62460 0.90828 0.86806 0.88074 0.17568 0.08100 0.15820 1.17433 0.81418 0.73079 0.63156 0.93733 0.80171 0.89022 0.18669 0.05203 0.15089 1.17430 0.81425 0.72308 0.62258 0.87785 0.86809 0.91088 0.12827 0.09680 0.19953 1.17429 0.81423 0.72403 0.62109 0.87632 0.89435 0.89086 0.09909 0.15078 0.14560 1.17433 0.81417 0.72943 0.64216 0.85796 0.90235 0.86842 0.07012 0.13383 0.13820 1.17424 0.81427 0.72463 0.70829 0.92323 0.87604 0.91074 0.24558 0.15850 0.22560 1.17429 0.81421 0.72323 0.63521 0.85982 0.93554 0.86533 0.09103 0.22351 0.11854 1.17422 0.81420 0.72556 0.64533 0.87431 0.91775 0.90272 0.09646 0.18883 0.13665 1.17470 0.81393 0.80899 0.25843 0.85782 0.81778 0.74134 0.06462 0.10207 0.11882 1.17437 0.81434 0.75125 0.66980 0.73850 0.92372 0.96713 0.09696 0.16838 0.20128 0.51259 0.31503 0.51154 0.28806 0.51469 0.29752 0.51045 0.31678 0.51883 0.25829 0.51538 0.27050 0.51323 0.29650 0.51380 0.29238 0.51225 0.28421 0.51201 0.29718 0.51886 0.27368 0.51028 0.27236 0.51357 0.27199 0.50777 0.26542 0.51258 0.25088 0.51323 0.27314 0.50934 0.25490 0.49759 0.23330 0.51343 0.25542 0.51009 0.25084 0.51006 0.24992 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 33 34 35 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.271561 -0.251233 -0.129787 0.030731 -0.409245 -0.369734 -0.415625 -0.390643 -0.330966 -0.761118 -0.440704 -0.476011 0.241505 -0.505729 0.172382 0.200398 0.187791 0.172767 0.222883 0.214126 0.190267 0.193812 0.203534 0.190816 0.207459 0.217360 0.214438 0.226809 0.236543 0.213635 0.235766 0.269103 0.231150 0.239062 0.240020 0.00000 3.86892787e-01 -4.64813889e-01 -1.69462368e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9834 -1.1814 -0.4307 1.5964 -77.9678 -88.2842 -86.0093 2.8160 5.4218 -3.4536 6.1193 -4.1971 -1.9222 2.8160 5.4218 -3.4536 -85.0581 3.4132 1.2725 5.2625 -5.0642 -30.7940 -11.4911 3.0712 0.4248 11.2207 -3770.1206 -872.5849 -545.0047 -25.6016 115.3165 -12.7930 4.1418 -28.1608 5.1308 -895.5620 -771.4273 -234.6450 -27.3995 -6.8834 -7.1392 0 -636.1231222 4.046E-9 3.265E-5 4.549564,-3.1204503,-1.4291137,2.0936065,4.0309895,-2.5677001 C01[X(C11H21N1O2)] 0.3868928 -0.4648139 -0.1694624 @ 0.000103538 -0.000087413 0.000013870 0.000033679 -0.000104523 -0.000054027 -0.000044529 0.000005184 0.000003288 0.000096947 -0.000005096 0.000011667 -0.000005491 -0.000021052 0.000013234 -0.000001505 -0.000009617 0.000059540 -0.000005365 0.000003107 -0.000010130 0.000001580 -0.000000796 0.000008242 0.000034778 -0.000004449 0.000014784 -0.000007867 0.000021279 0.000006171 0.000018555 0.000027781 -0.000019448 -0.000027871 0.000012225 -0.000015143 -0.000023290 0.000125217 0.000031768 -0.000132581 0.000113922 -0.000002055 -0.000021671 -0.000002194 -0.000027667 0.000009294 -0.000012479 0.000001079 -0.000000331 0.000008769 -0.000002585 -0.000025236 -0.000001392 -0.000029159 0.000003782 0.000008401 -0.000016118 0.000004122 0.000002733 0.000006122 0.000004067 0.000000939 0.000004213 0.000004937 0.000003728 -0.000015590 -0.000003683 0.000004605 0.000004246 -0.000004219 0.000001186 -0.000026296 -0.000020838 0.000004475 0.000006541 -0.000007190 -0.000008499 -0.000000855 0.000007424 -0.000000342 0.000009402 0.000010271 -0.000006959 0.000000664 -0.000014925 -0.000010410 0.000017085 -0.000023834 -0.000004233 0.000012129 0.000006382 -0.000015947 0.000021501 0.000011993 0.000005476 0.000011618 0.000006025 -0.000004456 -0.000004127 0.000008380 -0.000021390 -0.000020084 0.000004670 -0.000027780 -0.000013880 178.12319999999994 AuxInfo=1/0/N:10,14,7,8,11,5,12,6,9,4,13,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s2s12;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000044856 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:10,14,7,8,11,5,12,6,9,4,13,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s2s12;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7916.inp" -scrdir="/scratch/" chk=000044856-Freq.chk nprocshared=8 mem=31GB #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 000044856 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000191 0.000064 0.074143 0.029187 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.679480e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.8541234050 182 420 182 55 55 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 35 35 35 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 0 0 0 178.12319999999994 AuxInfo=1/0/N:10,14,7,8,11,5,12,6,9,4,13,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s2s12;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328315 0.000000 5.318810 4.760074 0.000000 6.506390 6.212885 1.501055 0.000000 7.149601 6.858271 2.493715 1.551025 0.000000 5.910023 4.789482 1.490752 2.472376 2.903484 0.000000 7.621358 6.894384 2.960838 2.575236 1.542154 2.526511 0.000000 6.592502 5.570650 2.513139 2.967401 2.520215 1.539072 1.541872 0.000000 4.944857 4.397760 1.488522 2.509865 3.854907 2.452670 4.378304 3.828168 0.000000 6.479720 6.700930 2.529367 1.544503 2.523279 3.854886 3.917534 4.382966 2.989084 0.000000 3.713933 2.965884 2.530083 3.863331 4.993086 3.097344 5.347599 4.418690 1.547222 4.270501 0.000000 2.404051 2.476095 3.005334 4.246555 5.112498 3.761335 5.625595 4.708147 2.554641 4.389565 1.543519 0.000000 1.402751 1.254239 4.292780 5.632951 6.340419 4.700753 6.646417 5.507225 3.894512 5.872540 2.547401 1.513300 0.000000 1.482442 2.725271 6.626043 7.876156 8.426368 7.026839 8.758714 7.612533 6.283228 7.931601 4.939219 3.773059 2.440316 0.000000 7.358380 6.861151 2.155891 1.124538 2.172958 2.736081 2.826630 3.356555 2.822637 2.180663 4.311336 5.006890 6.386437 8.721013 0.000000 6.602227 6.562815 2.762949 2.168231 1.108732 3.323938 2.180327 2.806574 4.127184 2.714140 5.033539 4.813285 5.954297 7.841861 3.082710 0.000000 8.104899 7.928755 3.443152 2.172575 1.107422 3.901714 2.189461 3.489093 4.668501 2.727525 5.930652 6.071077 7.357293 9.414651 2.472938 1.786845 0.000000 6.813891 5.557731 2.157744 2.761535 3.323559 1.123102 2.808287 2.181913 2.767955 4.199800 3.612650 4.584787 5.549829 7.931738 2.545451 4.019273 4.131790 0.000000 5.309986 3.877469 2.117833 3.418294 3.905358 1.103773 3.483717 2.172685 2.613504 4.643498 2.666359 3.352897 4.004186 6.295774 3.733179 4.143841 4.948368 1.790753 0.000000 8.231367 7.564806 3.956774 3.531805 2.189582 3.496308 1.106693 2.195270 5.414298 4.709571 6.296521 6.414010 7.336290 9.295080 3.838178 2.502009 2.546885 3.829398 4.337640 0.000000 8.395704 7.513465 3.391545 2.866679 2.180659 2.814985 1.109978 2.178275 4.628763 4.267586 5.734166 6.264368 7.331832 9.554585 2.662186 3.095199 2.497506 2.635553 3.818149 1.781362 0.000000 7.236764 5.927864 3.459062 3.965416 3.493188 2.172838 2.196789 1.107060 4.618446 5.435847 5.071183 5.468373 6.081809 8.124105 4.166084 3.833236 4.349699 2.483735 2.501226 2.569537 2.498493 0.000000 5.965725 5.130161 2.782495 3.378072 2.808721 2.168320 2.180656 1.107337 4.101854 4.564067 4.436461 4.361383 5.012802 6.916882 4.044945 2.640706 3.829675 3.093474 2.478435 2.507753 3.093245 1.787438 0.000000 5.848112 5.020332 2.164826 2.926759 4.316022 2.663993 4.648448 4.152200 1.120183 3.564453 2.184550 3.515475 4.711286 7.118288 2.795219 4.819718 5.031857 2.507276 2.847952 5.741683 4.636158 4.774536 4.666867 0.000000 5.063766 4.990653 2.114062 2.615383 4.067918 3.390706 4.919663 4.621338 1.103102 2.476263 2.161439 2.798128 4.257031 6.490023 2.977475 4.266832 4.716641 3.691720 3.669016 5.924301 5.190695 5.515758 4.822071 1.786214 0.000000 7.455665 7.751095 3.463274 2.177382 2.636875 4.635676 4.118834 4.917651 4.054012 1.105151 5.370540 5.447918 6.911741 8.899189 2.582783 2.867075 2.377250 4.896925 5.529914 4.750651 4.397813 5.945693 5.126362 4.523072 3.541707 0.000000 6.586863 6.828618 2.944089 2.227233 3.500570 4.304080 4.773445 5.117359 2.849147 1.103761 4.153285 4.470255 5.982751 8.062928 2.489519 3.788468 3.674252 4.491000 4.993079 5.656698 4.970628 6.119822 5.381264 3.254259 2.055150 1.776570 0.000000 5.704729 6.221444 2.702458 2.185256 2.875179 4.106386 4.277722 4.547029 3.165100 1.105865 4.122570 3.854267 5.276021 7.146406 3.097760 2.621337 3.242509 4.697639 4.734561 4.962890 4.858160 5.646248 4.459116 4.005494 2.613132 1.790866 1.794212 0.000000 4.011940 2.578776 2.853348 4.310629 5.268564 2.852498 5.302715 4.142289 2.204711 5.021416 1.104600 2.168641 2.652394 5.014194 4.672783 5.360787 6.275414 3.323871 2.085279 6.216499 5.646398 4.579409 4.200159 2.533471 3.092541 6.090482 5.011765 4.936572 0.000000 3.940066 3.323893 3.463282 4.650390 5.921279 4.062725 6.339609 5.462530 2.168272 4.864490 1.107361 2.190502 2.934531 5.093906 4.965089 6.009235 6.788238 4.392536 3.623321 7.326241 6.635249 6.074747 5.536175 2.475652 2.463725 5.959638 4.508030 4.760170 1.769402 0.000000 2.444961 3.306807 3.517166 4.492042 5.444556 4.557807 6.209476 5.496311 2.927368 4.244215 2.210322 1.103974 2.147991 3.916965 5.279850 5.086854 6.286278 5.330940 4.315859 6.995021 6.852066 6.354423 5.146425 3.914953 2.734444 5.262960 4.194037 3.586938 3.093514 2.495615 0.000000 2.918906 2.973145 2.495723 3.659729 4.260844 3.243311 4.766489 3.905076 2.643152 3.922940 2.151245 1.110739 2.141909 4.230156 4.562012 3.840269 5.249565 4.224217 3.005186 5.463353 5.525084 4.741362 3.423148 3.695568 2.958081 4.906744 4.272710 3.318977 2.593539 3.070970 1.775887 0.000000 2.059013 3.791896 7.336505 8.482395 9.007964 7.871593 9.463324 8.412501 7.001053 8.369060 5.739818 4.461538 3.320749 1.099129 9.378347 8.342638 9.942239 8.805632 7.219486 9.962314 10.303874 8.990979 7.665448 7.891332 7.068031 9.283222 8.492453 7.498075 5.949824 5.848468 4.369595 4.877253 0.000000 2.133969 2.715685 6.704552 7.979545 8.355995 6.919512 8.533854 7.321109 6.568404 8.192939 5.263802 4.112411 2.732515 1.103271 8.846078 7.736592 9.376154 7.868450 6.148787 8.973459 9.368483 7.735424 6.548330 7.405046 6.908095 9.134052 8.450545 7.415187 5.163252 5.595680 4.469389 4.343844 1.816710 0.000000 2.133540 2.703632 7.025837 8.352674 9.026237 7.347310 9.295193 8.075608 6.502131 8.462853 5.039654 4.141655 2.734965 1.103191 9.103134 8.544034 10.036064 8.153296 6.524153 9.903086 10.007995 8.516202 7.482692 7.209857 6.755961 9.482098 8.487865 7.766283 5.019573 5.005564 4.335278 4.789560 1.816828 1.795561 0.000000 C11H21NO2 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 0 0 0 178.12319999999994 AuxInfo=1/0/N:10,14,7,8,11,5,12,6,9,4,13,3,2,1/CRV:11.3,13.1/rA:35OO1NCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s4;s9;s11;s1s2s12;s1;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1820509 0.2865026 0.2689225 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= 8001 NPrTT= 39697 LenC2= 7335 LenP2D= 24063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.24D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 180 180 180 180 180 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -635.779981376221 -635.893596343388 -0.113614967167 -635.968265375009 -0.074669031621 -635.361190380128 0.607074994880 -636.067947097139 -0.706756717011 -636.109707424661 -0.041760327522 -636.122569462481 -0.012862037820 -636.123076731548 -0.000507269067 -636.123107663533 -0.000030931985 -636.123109797044 -0.000002133510 -636.123075549324 0.000034247719 -636.123075786511 -0.000000237187 -636.123075666021 0.000000120491 -636.123075827474 -0.000000161453 -636.123075832132 -0.000000004658 -636.123075832394 -0.000000000262 -636.123075832409 -0.000000000015 -636.123075832401 0.000000000008 -636.123075832 18 6.328829090204e+02 -3.366229597009e+03 1.155369488751e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854531. IVT= 120848 IEndB= 120848 NGot= 4160749568 MDV= 4021959190 LenX= 4021959190 LenY= 4021925625 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= 16653 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 4160749032 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743870. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 6.99D-15 1.00D-09 XBig12= 1.42D+02 5.00D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.99D-15 1.00D-09 XBig12= 6.30D+01 3.44D+00. 105 vectors produced by pass 2 Test12= 6.99D-15 1.00D-09 XBig12= 9.99D-02 3.27D-02. 105 vectors produced by pass 3 Test12= 6.99D-15 1.00D-09 XBig12= 3.76D-05 7.65D-04. 46 vectors produced by pass 4 Test12= 6.99D-15 1.00D-09 XBig12= 1.73D-09 3.47D-06. 3 vectors produced by pass 5 Test12= 6.99D-15 1.00D-09 XBig12= 7.37D-14 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 469 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.569 -1.158 124.913 -1.271 -3.523 115.009 216.940 -3.912 207.781 -6.193 -19.041 198.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1347.900S 2017-05-10T23:31:28.000+02:00 -18.79900 -18.75119 -13.98383 -10.01848 -9.94414 -9.92329 -9.91377 -9.90918 -9.89920 -9.89249 -9.88701 -9.88555 -9.88552 -9.88165 -0.99775 -0.91979 -0.83453 -0.72792 -0.70406 -0.69393 -0.65952 -0.62338 -0.61045 -0.56771 -0.53557 -0.51828 -0.49438 -0.48187 -0.44266 -0.43546 -0.42110 -0.41220 -0.40344 -0.39402 -0.39073 -0.38623 -0.38018 -0.36564 -0.36068 -0.34753 -0.33274 -0.32838 -0.32391 -0.32135 -0.30957 -0.29742 -0.29444 -0.28932 -0.28853 -0.27672 -0.26337 -0.26030 -0.24958 -0.21914 -0.16218 -0.03560 0.04965 0.07952 0.08980 0.09477 0.09935 0.10522 0.10776 0.11060 0.12312 0.12645 0.13230 0.13736 0.14442 0.15013 0.15985 0.16701 0.16867 0.17243 0.17637 0.18031 0.18551 0.18819 0.19510 0.19667 0.20141 0.20487 0.21323 0.21915 0.22422 0.23255 0.23450 0.23955 0.24542 0.25304 0.26184 0.26545 0.27806 0.28526 0.29073 0.30485 0.30954 0.31827 0.33105 0.34320 0.34731 0.35284 0.36721 0.37180 0.37551 0.38380 0.39142 0.40682 0.42523 0.43753 0.45268 0.45387 0.46230 0.46821 0.47224 0.48528 0.50488 0.51900 0.53557 0.54301 0.55391 0.57916 0.59224 0.66649 0.68310 0.70959 0.72334 0.76990 0.79659 0.83102 0.83660 0.84496 0.85518 0.86528 0.87528 0.92569 0.92949 0.94632 0.95791 0.97715 0.99456 1.01861 1.02233 1.03984 1.05079 1.05622 1.05774 1.07713 1.09234 1.10616 1.11800 1.12819 1.14991 1.17264 1.18192 1.19934 1.20374 1.22158 1.25296 1.29128 1.31569 1.35106 1.41249 1.44983 1.47589 1.58938 1.65528 1.72559 22.39944 22.48016 22.50878 22.56737 22.58735 22.61202 22.64665 22.65689 22.67958 22.68405 22.68880 31.56342 41.50570 41.55367 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 33 34 35 O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.271562 -0.251227 -0.129820 0.030816 -0.409292 -0.369657 -0.415568 -0.390575 -0.330739 -0.761189 -0.440734 -0.476032 0.241489 -0.505741 0.172341 0.200406 0.187798 0.172731 0.222875 0.214100 0.190228 0.193788 0.203487 0.190754 0.207389 0.217375 0.214466 0.226819 0.236533 0.213628 0.235774 0.269095 0.231153 0.239068 0.240022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.271562 -0.251227 -0.129820 0.203157 -0.021088 0.025948 -0.011241 0.006701 0.067404 -0.102529 0.009427 0.028836 0.241489 0.204503 0.00000 -3.76673386e-01 4.59291801e-01 -2.04160695e-01 1.58568831e+02 -1.15777344e+00 1.24913347e+02 -1.27052161e+00 -3.52330474e+00 1.15009496e+02 -12.3523 -0.0006 -0.0005 -0.0002 0.7978 6.9390 15.7035 25.0827 31.4429 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8338 25.0350 31.3258 69.0308 97.9447 102.0713 131.5830 168.5109 192.9214 219.7947 250.3439 265.8286 282.8871 321.1161 325.0423 361.9517 406.1264 416.6445 438.1838 464.7818 511.6333 541.5509 579.2484 674.9977 695.5884 784.1688 813.8453 827.2153 837.0827 869.6086 876.1858 894.2868 927.0173 969.8135 978.3632 989.4579 997.8145 1044.7175 1065.3475 1079.1320 1090.2440 1098.5142 1111.9809 1122.6346 1126.3007 1138.8668 1147.4828 1156.9932 1167.9659 1204.7962 1218.2464 1250.0972 1262.6781 1266.1850 1275.3814 1302.4954 1312.9751 1324.1989 1338.3848 1346.1007 1350.7873 1354.8126 1367.7824 1379.3774 1387.4493 1421.3551 1445.7260 1448.9355 1451.9809 1457.8027 1463.9905 1464.9282 1466.0445 1473.1078 1477.9255 1484.4907 1494.2910 1639.0524 2807.4276 2826.7090 2856.6506 2965.8527 2967.7461 2974.7879 2982.5803 2985.1472 3001.3653 3002.0235 3029.8611 3038.3305 3043.6515 3048.0621 3051.8011 3059.2990 3075.1134 3078.7469 3084.0897 3101.9310 3145.3869 3.2026 4.7180 4.9401 2.8045 1.1261 2.6900 3.6025 2.2606 2.4740 1.2810 2.6065 2.5489 3.4190 1.8288 1.7734 2.5302 3.5129 3.1697 2.9420 2.8142 2.9615 1.7026 3.0395 3.9558 2.5672 1.5700 1.5445 1.9272 4.5310 2.3697 2.1957 1.4384 1.9919 4.1786 2.1852 1.8489 1.3153 1.9616 2.3358 2.0431 2.5858 2.2779 1.2732 2.1524 1.5609 2.4017 1.4430 2.4574 1.5411 1.6101 1.6011 1.4413 1.2826 1.2302 1.2062 1.2829 1.3862 1.2627 1.4202 1.4693 1.6186 1.6153 1.3469 1.3963 1.2089 1.1914 1.0914 1.0839 1.0504 1.0883 1.0850 1.0528 1.0772 1.0911 1.0650 1.0834 1.0520 8.9390 1.0803 1.0719 1.0716 1.0617 1.0655 1.0595 1.0376 1.0615 1.0481 1.0437 1.0964 1.1026 1.0922 1.0892 1.1016 1.0906 1.0977 1.0972 1.0984 1.1043 1.1046 0.0004 0.0017 0.0029 0.0079 0.0064 0.0165 0.0367 0.0378 0.0543 0.0365 0.0962 0.1061 0.1612 0.1111 0.1104 0.1953 0.3414 0.3242 0.3328 0.3582 0.4568 0.2942 0.6009 1.0619 0.7318 0.5688 0.6027 0.7770 1.8706 1.0558 0.9932 0.6778 1.0085 2.3155 1.2324 1.0665 0.7715 1.2614 1.5619 1.4018 1.8109 1.6195 0.9275 1.5982 1.1666 1.8353 1.1195 1.9382 1.2387 1.3770 1.4000 1.3271 1.2048 1.1620 1.1560 1.2824 1.4080 1.3046 1.4989 1.5687 1.7400 1.7469 1.4846 1.5653 1.3711 1.4181 1.3441 1.3408 1.3047 1.3627 1.3701 1.3311 1.3641 1.3950 1.3705 1.4067 1.3841 14.1490 5.0165 5.0461 5.1520 5.5022 5.5290 5.5243 5.4381 5.5730 5.5628 5.5417 5.9300 5.9973 5.9615 5.9623 6.0446 6.0138 6.1160 6.1277 6.1556 6.2606 6.4387 0.3277 1.5613 0.4764 0.3124 0.1717 1.3155 1.6137 0.5292 7.6313 2.9698 1.2792 0.3622 28.6360 0.6719 2.0765 0.5610 0.7966 0.1710 1.1671 1.7049 8.5706 0.7409 6.6471 6.2153 18.0904 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