Gaussian 09 GINC-KIMIK2070 CBGUSER 000141038 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13449999999995 0 1 AuxInfo=1/0/N:14,7,8,9,10,13,12,11,5,6,3,4,2,1/E:(2,3,4,5)(11,12)/CRV:9.3,10.3,13.2,14.1/rA:35O1N2CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s11;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9952.inp" -scrdir="/scratch/" chk=000141038.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 000141038 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 3 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 5 11 5 6 7 8 5 6 9 10 15 16 17 18 19 20 21 22 23 24 25 26 12 27 28 13 29 30 14 31 32 33 34 35 1.2141 1.2811 1.4636 1.5118 1.5579 1.5099 1.5098 1.5126 1.5579 1.5097 1.5098 1.0961 1.0957 1.0956 1.096 1.0956 1.0957 1.096 1.0962 1.0943 1.0958 1.0972 1.0937 1.5247 1.084 1.0962 1.5303 1.0966 1.0974 1.5209 1.0958 1.0962 1.0946 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 6 7 5 5 5 6 6 9 2 2 3 1 1 3 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 2 2 2 12 12 27 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 33 33 34 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 6 7 8 7 8 8 6 9 10 9 10 10 3 4 4 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 114.5245 85.2296 115.0692 115.0891 113.7572 113.7475 111.6309 85.2027 115.0578 115.0621 113.7747 113.7651 111.6514 132.0591 131.3046 96.6362 133.5324 133.5361 92.9314 111.7096 111.2459 111.194 107.3458 107.352 107.7835 111.735 111.2497 111.1928 107.329 107.351 107.7713 111.708 110.7439 112.4733 107.1462 107.4497 107.0428 112.025 110.091 113.8279 106.8012 108.2438 105.4168 109.8536 115.3088 108.9363 106.0377 108.3979 108.0873 112.4734 109.1114 109.2499 109.6762 109.2043 106.9722 111.4137 110.5098 109.761 108.5921 109.2534 107.2048 111.0039 110.9896 110.2537 108.3327 108.0856 108.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 2 2 2 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 4 12 27 28 2 4 2 4 2 4 1 4 1 4 1 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 1 3 1 3 1 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 179.9967 0.0091 152.2077 32.4941 -89.1957 -179.9897 0.001 65.977 -114.0324 -65.9647 114.0259 179.9082 -0.0009 -64.7626 115.3282 64.5583 -115.3508 47.1946 167.1348 -72.718 -48.8662 71.074 -168.7789 -179.2474 -59.3072 60.8399 -47.189 -167.1277 72.7388 48.8767 -71.0621 168.8045 179.2629 59.3242 -60.8093 179.9898 -0.001 65.9511 -114.0396 -65.9817 114.0276 -179.9082 0.0009 -64.6015 115.3076 64.7815 -115.3093 43.5223 162.8691 -77.4063 -52.5095 66.8372 -173.4381 177.05 -63.6033 56.1213 -29.3996 -148.0836 93.8187 66.6294 -52.0546 -170.1523 -162.9251 78.3909 -39.7068 -61.4074 176.6568 60.0263 63.8123 -58.1235 -174.754 179.6646 57.7288 -58.9017 179.4141 58.5935 -59.438 -58.9711 -179.7917 62.1768 57.9543 -62.8662 179.1022 -60.4831 60.0587 179.7733 61.4541 -178.0042 -58.2895 178.0732 -61.3851 58.3296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7511 LenP2D= 25004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.26D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00346 0.00370 0.00408 0.00470 0.00503 0.00616 0.00636 0.00685 0.01028 0.02269 0.03433 0.03521 0.03588 0.03593 0.04458 0.04883 0.04887 0.05042 0.05494 0.05542 0.05615 0.05635 0.05661 0.05684 0.05696 0.05863 0.05877 0.05911 0.05925 0.06133 0.07572 0.08046 0.08393 0.08491 0.08854 0.10138 0.11018 0.11336 0.12239 0.12390 0.13953 0.14455 0.15947 0.15969 0.15998 0.16000 0.16002 0.16002 0.16007 0.16015 0.16028 0.16055 0.16094 0.16113 0.16170 0.16252 0.19217 0.21985 0.22393 0.22463 0.22687 0.23742 0.24683 0.25576 0.28867 0.29371 0.29507 0.29881 0.30436 0.30871 0.31168 0.31445 0.31496 0.33046 0.33980 0.34045 0.34087 0.34107 0.34113 0.34126 0.34133 0.34137 0.34150 0.34163 0.34171 0.34172 0.34179 0.34250 0.34264 0.34287 0.34321 0.34368 0.34514 0.35434 0.36418 0.38986 0.78690 0.95252 RFO step: Lambda=-1.07830101D-08. 1 2 0.00059770 0.00000026 0.00000023 0.00000006 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 2.35297 2.43682 2.80086 2.93096 2.94084 2.92494 2.92375 2.96711 2.95923 2.92725 2.92733 2.08817 2.08753 2.08734 2.08798 2.08755 2.08738 2.08762 2.08909 2.08862 2.08746 2.08936 2.08829 2.92261 2.10366 2.09438 2.91871 2.09599 2.09296 2.91673 2.09352 2.09799 2.09066 2.09133 2.08915 2.11687 1.50768 1.99493 2.00158 1.99132 1.99594 1.93894 1.49047 2.02383 2.03623 1.96459 1.96508 1.94203 2.23117 2.40914 1.64287 2.33228 2.30874 1.64217 1.95379 1.92367 1.90619 1.88900 1.88610 1.90416 1.95466 1.92376 1.90628 1.88849 1.88539 1.90431 1.95354 1.91177 1.93099 1.88651 1.88659 1.89288 1.95406 1.90885 1.93438 1.88788 1.88502 1.89203 1.92415 1.98028 1.86756 1.91508 1.89391 1.87999 1.98001 1.89515 1.89071 1.91311 1.91092 1.87068 1.96593 1.90056 1.90725 1.91373 1.91242 1.86096 1.93516 1.93921 1.94614 1.87806 1.88116 1.88132 -3.13803 0.00468 2.25857 0.10270 -1.96828 -3.14032 0.00052 1.13832 -2.00403 -1.12970 2.01114 -3.14151 -0.00052 -1.13348 2.00751 1.12562 -2.01657 0.86714 2.97060 -1.22090 -0.83010 1.27336 -2.91814 -3.11741 -1.01395 1.07773 -0.87293 -2.97638 1.21482 0.83012 -1.27333 2.91787 3.11503 1.01159 -1.08040 3.14019 -0.00052 1.16992 -1.97078 -1.17067 1.97182 3.14152 0.00052 -1.11298 2.02920 1.09927 -2.04174 0.73785 2.82996 -1.36741 -0.93876 1.15335 -3.04402 3.11991 -1.07117 1.01465 -0.70242 -2.79463 1.40354 0.98031 -1.11190 3.08627 -3.07863 1.11235 -0.97267 -1.17954 2.97210 0.94603 1.01375 -1.11780 3.13932 3.06363 0.93208 -1.09399 -3.13401 1.02235 -1.00412 -1.01248 -3.13930 1.11742 1.03492 -1.09190 -3.11837 -1.04425 1.04349 -3.14050 1.07510 -3.12035 -1.02115 3.11197 -1.08348 1.01572 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00018 0.00019 0.00020 0.00017 0.00018 0.00019 -0.00033 -0.00037 -0.00039 -0.00045 -0.00050 -0.00051 -0.00034 -0.00038 -0.00040 -0.00004 -0.00002 -0.00001 0.00004 0.00006 0.00007 0.00000 0.00002 0.00003 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00002 -0.00003 0.00003 0.00014 -0.00001 0.00004 -0.00001 -0.00007 -0.00003 0.00001 -0.00012 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00006 0.00001 0.00002 0.00030 -0.00040 0.00026 -0.00013 -0.00001 -0.00012 0.00011 0.00001 -0.00003 0.00005 -0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00005 0.00000 -0.00005 -0.00002 -0.00002 0.00002 0.00003 0.00005 -0.00006 -0.00003 -0.00002 0.00005 0.00006 0.00001 -0.00006 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2.35294 2.43685 2.80100 2.93095 2.94088 2.92493 2.92368 2.96708 2.95924 2.92713 2.92734 2.08818 2.08754 2.08734 2.08799 2.08755 2.08739 2.08763 2.08909 2.08861 2.08746 2.08938 2.08829 2.92257 2.10362 2.09436 2.91872 2.09599 2.09296 2.91673 2.09352 2.09799 2.09066 2.09133 2.08916 2.11686 1.50767 1.99492 2.00156 1.99127 1.99601 1.93895 1.49048 2.02413 2.03582 1.96484 1.96495 1.94202 2.23105 2.40925 1.64288 2.33225 2.30879 1.64215 1.95382 1.92368 1.90621 1.88898 1.88607 1.90415 1.95469 1.92381 1.90628 1.88844 1.88537 1.90429 1.95356 1.91180 1.93104 1.88645 1.88656 1.89286 1.95412 1.90891 1.93439 1.88781 1.88500 1.89200 1.92411 1.98029 1.86745 1.91513 1.89396 1.88003 1.98001 1.89518 1.89076 1.91306 1.91090 1.87066 1.96592 1.90057 1.90724 1.91374 1.91242 1.86096 1.93517 1.93922 1.94614 1.87806 1.88115 1.88131 -3.13815 0.00447 2.25884 0.10294 -1.96804 -3.14014 0.00076 1.13855 -2.00373 -1.12945 2.01145 3.14128 -0.00076 -1.13389 2.00726 1.12524 -2.01680 0.86717 2.97062 -1.22087 -0.83004 1.27341 -2.91808 -3.11742 -1.01396 1.07773 -0.87340 -2.97684 1.21435 0.82967 -1.27377 2.91742 3.11459 1.01115 -1.08084 3.14002 -0.00076 1.16943 -1.97135 -1.17102 1.97139 -3.14128 0.00075 -1.11223 2.02980 1.10011 -2.04105 0.73868 2.83074 -1.36660 -0.93823 1.15383 -3.04351 3.12042 -1.07070 1.01514 -0.70346 -2.79566 1.40252 0.97903 -1.11317 3.08501 -3.07968 1.11131 -0.97370 -1.17951 2.97216 0.94607 1.01379 -1.11772 3.13938 3.06378 0.93227 -1.09382 -3.13397 1.02238 -1.00409 -1.01242 -3.13926 1.11746 1.03491 -1.09192 -3.11840 -1.04440 1.04335 -3.14064 1.07496 -3.12047 -1.02128 3.11184 -1.08359 1.01560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003153 0.000598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.831446e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 3 3 4 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 6 5 11 5 6 7 8 5 6 9 10 15 16 17 18 19 20 21 22 23 24 25 26 12 27 28 13 29 30 14 31 32 33 34 35 1.2451 1.2895 1.4822 1.551 1.5562 1.5478 1.5472 1.5701 1.566 1.549 1.5491 1.105 1.1047 1.1046 1.1049 1.1047 1.1046 1.1047 1.1055 1.1052 1.1046 1.1056 1.1051 1.5466 1.1132 1.1083 1.5445 1.1091 1.1075 1.5435 1.1078 1.1102 1.1063 1.1067 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 5 6 6 7 5 5 5 6 6 9 2 2 3 1 1 3 3 3 3 15 15 16 3 3 3 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 2 2 2 12 12 27 11 11 11 13 13 29 12 12 12 14 14 31 13 13 13 33 33 34 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 6 7 8 7 8 8 6 9 10 9 10 10 3 4 4 3 4 4 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 121.2876 86.3834 114.301 114.6821 114.0941 114.359 111.093 85.3974 115.9568 116.6673 112.5625 112.5909 111.2703 127.8365 138.0337 94.1297 133.6296 132.2809 94.0895 111.944 110.2181 109.2165 108.2319 108.0655 109.1002 111.9936 110.2231 109.2217 108.2026 108.0248 109.1088 111.9295 109.5362 110.6377 108.0893 108.0938 108.454 111.9597 109.3691 110.8316 108.1675 108.0036 108.4056 110.2456 113.4617 107.0033 109.7262 108.5131 107.7152 113.4464 108.584 108.3296 109.613 109.4879 107.1821 112.6392 108.8941 109.2773 109.6485 109.5738 106.6252 110.8768 111.1083 111.5057 107.6051 107.7827 107.7919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 5 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 2 2 2 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 5 5 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 4 12 27 28 2 4 2 4 2 4 1 4 1 4 1 4 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 3 2 3 2 3 1 3 1 3 1 3 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 -179.7961 0.2682 129.4063 5.8845 -112.7743 -179.9271 0.0298 65.2208 -114.8223 -64.7268 115.2301 180.0045 -0.0299 -64.9435 115.0221 64.4932 -115.5412 49.6835 170.2028 -69.9523 -47.5614 72.958 -167.1971 -178.6146 -58.0953 61.7496 -50.0154 -170.534 69.6042 47.5622 -72.9564 167.1818 178.4782 57.9596 -61.9021 179.9194 -0.0297 67.0315 -112.9176 -67.0742 112.9767 -180.0041 0.0296 -63.769 116.2647 62.9834 -116.9829 42.2758 162.1447 -78.347 -53.787 66.0819 -174.4097 178.7577 -61.3734 58.135 -40.246 -160.1206 80.4167 56.1678 -63.7069 176.8304 -176.3923 63.733 -55.7297 -67.5824 170.2888 54.2037 58.0836 -64.0451 179.8697 175.5329 53.4042 -62.681 -179.5656 58.5766 -57.5318 -58.0106 -179.8684 64.0232 59.2968 -62.5611 -178.6695 -59.8309 59.7875 -179.9373 61.5989 -178.7827 -58.5075 178.303 -62.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:14,7,8,9,10,13,12,11,5,6,3,4,2,1/E:(2,3,4,5)(11,12)/CRV:9.3,10.3,13.2,14.1/rA:35O1N2CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s11;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.573882 0.000000 2.550817 2.553768 0.000000 2.550853 2.547033 2.258799 0.000000 3.292803 1.281099 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3.585266 4.004251 2.488452 3.423288 3.955318 2.402233 0.000000 6.233484 2.094235 4.466705 3.879913 3.061392 5.032952 5.360116 4.880542 3.940545 4.539470 1.108299 2.169963 3.520936 4.735720 5.517428 6.381409 5.195345 4.692029 5.982681 4.688305 3.950363 5.011449 3.440951 4.900992 5.517933 4.142003 1.793991 0.000000 7.616475 3.426848 5.888763 5.172643 4.457414 6.426051 6.291531 6.688210 5.593388 5.130410 2.171517 1.109149 2.183069 2.801568 6.076384 7.395521 6.018215 6.769002 7.736711 6.436523 5.965720 6.537140 4.954886 5.160441 6.152897 4.451784 2.533429 2.442075 0.000000 7.199564 2.669490 5.045593 5.062349 3.888047 5.968854 5.222783 5.691623 5.762140 5.316235 2.167008 1.107546 2.180260 2.809141 5.175344 6.297177 4.703774 5.968374 6.691782 5.225961 5.947255 6.795049 5.425372 5.146845 6.418193 4.981861 3.092329 2.498742 1.783998 0.000000 5.896419 2.751044 4.190460 4.085824 3.269624 4.819836 3.934667 5.395842 5.285131 3.795451 2.811509 2.172787 1.107843 2.181635 3.401813 4.981600 3.736470 5.921165 6.204249 5.273375 5.805943 6.096188 5.192774 3.198093 4.829426 3.689957 3.148636 3.829177 3.091698 2.519034 0.000000 6.374003 3.479615 5.155214 4.198843 3.911378 5.352103 5.251465 6.422384 5.082009 3.502855 2.810287 2.179514 1.110207 2.182435 4.636955 6.292641 5.281023 6.712341 7.301725 6.462607 5.808767 5.786943 4.683757 3.189814 4.443656 2.909585 2.592155 3.792720 2.538565 3.094656 1.778670 0.000000 8.413837 4.640585 6.485960 6.513277 5.548209 7.305472 6.101361 7.449120 7.532209 6.215743 4.279497 2.834042 2.196199 1.106330 5.663734 7.097097 5.569098 7.971507 8.287517 7.040116 7.968541 8.416771 7.230911 5.653789 7.237494 5.873090 4.820182 4.938438 3.161199 2.621463 2.543284 3.107883 0.000000 8.761800 5.109444 7.153446 6.589279 5.953588 7.673170 7.030618 8.228744 7.393932 6.046315 4.278790 2.837404 2.199397 1.106683 6.489381 8.079673 6.711218 8.580114 9.144448 7.975059 7.973258 8.198770 6.875765 5.655227 6.990985 5.420032 4.476521 4.908678 2.616100 3.177194 3.108917 2.550125 1.785871 0.000000 8.154380 5.171320 6.683490 6.354986 5.761723 7.180509 6.228899 7.914014 7.457188 5.648175 4.780735 3.534220 2.203537 1.105532 5.510533 7.177345 5.967067 8.450887 8.684645 7.734030 8.108937 8.171260 7.164536 4.965540 6.526018 5.272100 4.949525 5.661431 3.819115 3.823217 2.532501 2.530561 1.786965 1.787355 0.000000 1.0022794 0.3894255 0.3618776 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= 178 178 178 178 178 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 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= 7524 LenP2D= 24924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.44D-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= 178 178 178 178 178 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.587713785675 -598.731392546190 -0.143678760515 -598.890247473837 -0.158854927647 -598.042695083658 0.847552390180 -598.881168645208 -0.838473561550 -598.979043204389 -0.097874559181 -598.979223719788 -0.000180515400 -598.979355038322 -0.000131318534 -598.979369584542 -0.000014546220 -598.979446329651 -0.000076745109 -598.979446335535 -0.000000005884 -598.979446658092 -0.000000322558 -598.979446813552 -0.000000155459 -598.979446825389 -0.000000011837 -598.979446827128 -0.000000001739 -598.979446827161 -0.000000000033 -598.979446827162 0.000000000000 -598.979446827 17 5.968910601799e+02 -3.293626914308e+03 1.147437875794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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. 5.95490404e-01 -3.98874281e-01 1.42344960e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.040803811 -0.008466370 -0.015828958 0.001015003 0.009713584 0.002653607 -0.006003734 -0.004202018 -0.001773509 -0.007278313 -0.000255843 -0.003280406 0.012739071 0.003252237 0.006110814 0.028496458 0.007910952 0.011016367 0.002546898 0.009132562 -0.013159543 -0.007055232 0.004372594 0.014011531 -0.008901859 -0.010630044 0.012204948 -0.002500677 -0.007626211 -0.022057049 0.023298257 0.004213911 0.010989647 0.000527023 0.004950652 0.001326910 0.002142254 -0.000042371 0.003245964 0.003130669 0.001428689 -0.004639311 0.002645140 -0.001748184 -0.005649035 -0.006209742 0.001794111 -0.000620247 0.004393619 0.003188934 0.003596202 -0.001048982 -0.003786070 0.005222247 -0.005633663 0.002250665 -0.002630170 0.005237297 0.003565296 0.001097346 -0.002294894 0.001826029 0.005878803 -0.004928879 -0.003687926 -0.003042078 0.006204401 -0.001565917 0.000144615 0.003507813 0.003462061 -0.003674050 -0.006303331 -0.002420663 -0.003200395 0.005164493 -0.003043670 0.003522936 -0.008336813 -0.008971851 -0.008984468 -0.002405741 -0.003645538 0.007486474 0.005067958 -0.006573415 0.000532829 0.001590555 0.004605882 0.004718796 -0.006913195 0.003697458 0.001170675 -0.003378179 -0.005511363 -0.006569961 0.002520085 0.004378879 0.005184333 0.005749988 -0.005235315 0.000959466 0.004020066 0.003668271 -0.005965329 0.040803811 0.008087975 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -598.997268816076 -598.997280644996 -0.000011828921 -598.997280576846 0.000000068150 -598.997280691128 -0.000000114281 -598.997280722339 -0.000000031211 -598.997280723984 -0.000000001645 -598.997280724227 -0.000000000243 -598.997280724252 -0.000000000025 -598.997280724 8 5.958616742101e+02 -3.263611044864e+03 1.133127924170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853859. IVT= 120176 IEndB= 120176 NGot= 402653184 MDV= 263863478 LenX= 263863478 LenY= 263829913 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768754 -13.994056 -9.985645 -9.942467 -9.929318 -9.923601 -9.922717 -9.901328 -9.901055 -9.894364 -9.893866 -9.891649 -9.889380 -9.880747 -0.961498 -0.847195 -0.776893 -0.716151 -0.710841 -0.653898 -0.632407 -0.631923 -0.622612 -0.572827 -0.520511 -0.513807 -0.484912 -0.435741 -0.433004 -0.429774 -0.412833 -0.395512 -0.393535 -0.389237 -0.380017 -0.377493 -0.360023 -0.354278 -0.352677 -0.345207 -0.337835 -0.330110 -0.329735 -0.324789 -0.316816 -0.313350 -0.308519 -0.301462 -0.291165 -0.280736 -0.277000 -0.248173 -0.203924 -0.186816 -0.078678 -0.035177 0.055423 0.079668 0.082299 0.095194 0.103638 0.104650 0.112260 0.114930 0.116984 0.124283 0.126420 0.132595 0.144980 0.150387 0.152524 0.155363 0.158986 0.166025 0.170464 0.175443 0.176488 0.181408 0.186851 0.187774 0.193883 0.200222 0.206565 0.213842 0.219443 0.220695 0.223731 0.233166 0.236668 0.242027 0.262029 0.272361 0.277338 0.285615 0.289862 0.297674 0.299487 0.315237 0.326030 0.335785 0.347190 0.352153 0.355050 0.370281 0.383996 0.385584 0.391714 0.394147 0.405192 0.409224 0.412409 0.448294 0.455247 0.462264 0.471152 0.485094 0.492608 0.515086 0.522299 0.542604 0.555258 0.575790 0.597937 0.605629 0.616099 0.627242 0.669216 0.691119 0.700675 0.762801 0.783607 0.824698 0.860667 0.870800 0.876958 0.907694 0.919352 0.938548 0.948618 0.966020 0.974253 0.989233 1.007065 1.028211 1.050959 1.068203 1.075865 1.080941 1.088138 1.094771 1.120080 1.132813 1.137252 1.143447 1.152363 1.168582 1.190157 1.203318 1.235844 1.239233 1.259494 1.284856 1.304606 1.329907 1.343201 1.412512 1.527666 1.715544 22.422139 22.500841 22.514400 22.565631 22.598736 22.618880 22.644746 22.651310 22.652717 22.667959 22.687158 22.763191 31.574631 41.540495 29.116664 22.045759 15.954198 15.953701 15.957255 15.956592 15.957622 15.956577 15.956620 15.956609 15.956641 15.957973 15.958842 15.957690 2.688592 1.847725 1.539668 1.380733 1.403233 1.460833 1.332689 1.367261 1.368407 1.495890 1.357219 1.440954 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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 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 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 1.13255 0.85911 0.98266 0.84497 1.06688 1.30583 0.99312 0.23708 0.42905 0.31413 1.15977 0.83028 0.88442 0.74717 0.92508 1.09384 0.89393 0.00536 0.22412 0.21752 1.17438 0.81381 0.72771 0.54628 0.84535 0.87410 0.86041 0.04775 -0.02078 0.01375 1.17439 0.81385 0.72672 0.53253 0.84370 0.87107 0.85699 0.08025 -0.00881 0.01268 1.17456 0.81376 0.76780 0.44137 0.86608 0.87396 0.76683 0.04375 0.10020 0.18339 1.17476 0.81360 0.79492 0.39804 0.82245 0.90453 0.68718 0.08731 0.09176 0.15684 1.17426 0.81426 0.72682 0.70787 0.92880 0.87278 0.90003 0.22348 0.17418 0.18506 1.17426 0.81426 0.72677 0.70844 0.91444 0.91462 0.87304 0.20368 0.22318 0.15444 1.17426 0.81426 0.72562 0.71364 0.92488 0.87397 0.90334 0.21428 0.16947 0.18662 1.17426 0.81426 0.72543 0.71317 0.91540 0.91534 0.87182 0.20317 0.22007 0.14844 1.17433 0.81414 0.73249 0.66904 0.84439 0.85235 0.93718 0.07334 0.15235 0.20727 1.17432 0.81422 0.72731 0.60907 0.86143 0.91726 0.87256 0.09665 0.17923 0.09605 1.17430 0.81431 0.72553 0.60150 0.87920 0.91162 0.86197 0.09320 0.17009 0.09868 1.17426 0.81436 0.72427 0.69109 0.87387 0.91156 0.91442 0.14870 0.21795 0.22133 0.51092 0.27543 0.50870 0.26000 0.50720 0.25764 0.51091 0.27487 0.50871 0.26082 0.50716 0.25760 0.51043 0.26726 0.50744 0.25656 0.50952 0.27116 0.51052 0.26745 0.50732 0.25605 0.50969 0.27491 0.51596 0.30448 0.51256 0.26328 0.51284 0.29940 0.51127 0.28032 0.51330 0.27360 0.51412 0.30436 0.51048 0.27730 0.51076 0.28328 0.51115 0.27362 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.165379 0.018523 0.117240 0.096624 -0.031688 0.068619 -0.707541 -0.707137 -0.700337 -0.701358 -0.456883 -0.348099 -0.330411 -0.691824 0.213641 0.231302 0.235154 0.214217 0.230468 0.235240 0.222309 0.235996 0.219321 0.222033 0.236633 0.215398 0.179555 0.224169 0.187767 0.208416 0.213102 0.181523 0.212226 0.205957 0.215227 0.00000 8.57554218e-01 -3.96899596e-01 2.88461182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1797 -1.0088 0.7332 2.5112 -97.3119 -83.0013 -87.9716 -3.5347 -5.8990 -2.0893 -7.8836 6.4270 1.4567 -3.5347 -5.8990 -2.0893 16.9039 0.2051 1.7171 -18.1657 3.2447 27.9928 -5.9486 -2.6769 -0.8507 -1.1388 -3294.7402 -959.9761 -672.5341 -27.4950 -26.6722 6.9958 -6.3516 26.3209 -22.1481 -653.9871 -647.0571 -276.6191 -11.9392 17.7968 1.3176 0 -598.9972807 6.809E-9 1.082E-5 -5.8612989,4.7782997,1.0829993,-2.6279304,-4.3857673,-1.5533325 C01[X(C12H21N1O1)] 0.8575542 -0.3968996 0.2884612 @ 0.000015635 0.000008963 0.000013449 -0.000004827 0.000022407 0.000006353 0.000007854 0.000029568 0.000011351 -0.000029290 -0.000025232 0.000046927 0.000006110 -0.000023778 -0.000025213 -0.000018926 -0.000000490 -0.000031398 -0.000005249 -0.000011455 0.000011647 0.000010243 -0.000011031 -0.000008682 0.000013798 0.000010757 -0.000027835 -0.000001954 0.000023656 0.000005547 0.000010822 -0.000028485 -0.000000454 -0.000005360 0.000003217 0.000000285 -0.000003813 0.000000293 -0.000001640 0.000003093 0.000000425 0.000001141 0.000001137 0.000005201 0.000001581 0.000002021 0.000004423 0.000004242 0.000002477 0.000002637 0.000004050 -0.000003238 -0.000001410 0.000002475 0.000000797 0.000002564 0.000007730 0.000002410 -0.000002999 0.000007030 -0.000007529 -0.000003830 -0.000004390 0.000001891 -0.000004239 -0.000002576 -0.000000862 0.000001697 0.000001678 -0.000002999 0.000002330 -0.000005629 0.000001467 -0.000000328 -0.000006118 0.000001278 0.000002742 -0.000004101 0.000001662 0.000001712 -0.000002023 -0.000002911 0.000000654 -0.000003749 0.000000188 -0.000005923 -0.000002952 0.000003391 -0.000004288 -0.000000266 0.000000942 -0.000000203 0.000001591 -0.000000387 0.000001786 -0.000001433 -0.000000586 -0.000001553 0.000001913 -0.000000066 -0.000000758 -0.000001271 0.000000782 0.000000970 0.000000740 174.13449999999995 AuxInfo=1/0/N:14,7,8,9,10,13,12,11,5,6,3,4,2,1/E:(2,3,4,5)(11,12)/CRV:9.3,10.3,13.2,14.1/rA:35O1N2CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s11;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000141038 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:14,7,8,9,10,13,12,11,5,6,3,4,2,1/E:(2,3,4,5)(11,12)/CRV:9.3,10.3,13.2,14.1/rA:35O1N2CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s11;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10775.inp" -scrdir="/scratch/" chk=000141038-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 000141038 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000198 0.000063 0.077530 0.026175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.696727e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.6241844174 182 420 182 54 54 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 0 174.13449999999995 AuxInfo=1/0/N:14,7,8,9,10,13,12,11,5,6,3,4,2,1/E:(2,3,4,5)(11,12)/CRV:9.3,10.3,13.2,14.1/rA:35O1N2CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s11;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.657614 0.000000 2.578026 2.553842 0.000000 2.574133 2.671893 2.285091 0.000000 3.371840 1.289510 1.550998 1.570126 0.000000 1.245138 3.412853 1.556223 1.565958 2.126715 0.000000 3.318993 3.270647 1.547811 3.404722 2.603304 2.604653 0.000000 3.320944 3.274082 1.547181 3.412115 2.608351 2.608022 2.552086 0.000000 3.273834 3.468496 3.402900 1.549035 2.644600 2.590983 4.768773 4.032808 0.000000 3.269480 3.482112 3.410524 1.549074 2.654836 2.591443 4.032898 4.779084 2.557366 0.000000 5.639941 1.482152 3.907895 3.233964 2.417595 4.425264 4.637979 4.646094 3.661912 3.671084 0.000000 6.758704 2.484980 4.895137 4.441389 3.545430 5.551065 5.208088 5.737404 5.088903 4.501586 1.546578 0.000000 6.595666 3.096621 4.971291 4.487884 3.798349 5.488872 4.935177 6.116195 5.455399 4.103476 2.584244 1.544514 0.000000 8.009656 4.496010 6.335479 6.008394 5.275879 6.935662 6.063301 7.446162 6.991594 5.508964 3.958470 2.569647 1.543470 0.000000 3.465723 3.471668 2.212485 3.358221 2.815826 2.800561 1.105012 3.525702 4.869427 3.539484 4.629318 5.018626 4.437859 5.501473 0.000000 3.294230 4.310907 2.190399 4.125400 3.543245 2.967868 1.104676 2.785451 5.406478 4.764698 5.704168 6.311714 6.007055 7.086429 1.790299 0.000000 4.359411 3.161740 2.177438 4.094580 2.928474 3.532921 1.104573 2.799682 5.399528 4.753806 4.545282 4.912104 4.741422 5.720998 1.788333 1.799705 0.000000 3.468169 3.479683 2.212470 3.372373 2.825810 2.806078 3.526090 1.104911 3.545648 4.884284 4.645893 5.931949 6.495136 7.902779 4.392880 3.801991 3.820231 0.000000 3.297708 4.313202 2.189913 4.132480 3.547113 2.971950 2.784279 1.104684 4.768814 5.413975 5.710714 6.756244 7.012731 8.304022 3.801519 2.560713 3.141912 1.789893 0.000000 4.361096 3.163748 2.176969 4.099737 2.931799 3.535207 2.800876 1.104595 4.749454 5.410289 4.551820 5.477167 5.977620 7.190395 3.820355 3.145532 2.594528 1.787810 1.799826 0.000000 3.486676 3.551868 3.357792 2.213165 2.814010 2.820733 4.869811 3.542475 1.104719 3.529925 3.915486 5.436942 6.017258 7.552983 5.208053 5.434791 5.410855 2.813039 4.282764 4.232693 0.000000 3.147717 4.505743 4.056816 2.183333 3.559414 2.881528 5.351955 4.692462 1.105499 2.807479 4.698395 6.066291 6.286763 7.803787 5.380948 5.844979 6.123113 4.190368 5.247167 5.544933 1.789116 0.000000 4.316256 3.530647 4.167588 2.197259 3.060703 3.547817 5.463487 4.829869 1.105250 2.798198 3.261180 4.646409 5.134978 6.627029 5.474532 6.226671 5.971990 4.331290 5.677932 5.386733 1.788965 1.793668 0.000000 3.509266 3.549083 3.374776 2.213512 2.817084 2.839578 3.552424 4.887149 3.529342 1.104634 3.895827 4.418659 3.700491 4.980289 2.817135 4.293664 4.239736 5.228290 5.454072 5.423754 4.394569 3.836306 3.804807 0.000000 3.115704 4.515366 4.043013 2.181315 3.560352 2.859933 4.666442 5.342137 2.824545 1.105643 4.716704 5.581787 5.136707 6.483675 4.159450 5.212138 5.525817 5.380358 5.828169 6.115411 3.839012 2.623184 3.181762 1.790049 0.000000 4.307290 3.573986 4.191077 2.199627 3.091638 3.550931 4.852255 5.488429 2.782349 1.105075 3.300657 4.024030 3.690311 5.059863 4.347948 5.692613 5.419024 5.499445 6.246467 6.003036 3.804860 3.126156 2.567134 1.787732 1.793097 0.000000 5.383222 2.179408 4.145492 2.823996 2.598589 4.259364 4.981331 5.046257 3.077747 2.991235 1.113211 2.189374 2.823398 4.257621 4.829791 6.011684 5.114001 4.946828 6.066099 5.176434 3.585266 4.004251 2.488452 3.423287 3.955318 2.402233 0.000000 6.233484 2.094236 4.466705 3.879913 3.061392 5.032952 5.360116 4.880542 3.940545 4.539471 1.108300 2.169963 3.520936 4.735721 5.517428 6.381410 5.195345 4.692030 5.982681 4.688305 3.950363 5.011449 3.440950 4.900992 5.517933 4.142003 1.793991 0.000000 7.616474 3.426847 5.888763 5.172643 4.457413 6.426050 6.291531 6.688209 5.593388 5.130411 2.171517 1.109149 2.183069 2.801569 6.076383 7.395521 6.018215 6.769002 7.736711 6.436523 5.965720 6.537139 4.954886 5.160441 6.152897 4.451783 2.533429 2.442074 0.000000 7.199564 2.669490 5.045594 5.062350 3.888047 5.968855 5.222784 5.691623 5.762141 5.316236 2.167008 1.107546 2.180260 2.809141 5.175344 6.297178 4.703774 5.968374 6.691782 5.225962 5.947256 6.795050 5.425372 5.146845 6.418194 4.981862 3.092330 2.498742 1.783998 0.000000 5.896419 2.751044 4.190460 4.085825 3.269624 4.819836 3.934668 5.395842 5.285131 3.795452 2.811509 2.172787 1.107843 2.181635 3.401814 4.981600 3.736470 5.921166 6.204249 5.273376 5.805943 6.096188 5.192774 3.198093 4.829426 3.689957 3.148636 3.829177 3.091698 2.519035 0.000000 6.374003 3.479614 5.155214 4.198843 3.911377 5.352103 5.251465 6.422383 5.082009 3.502855 2.810286 2.179515 1.110207 2.182435 4.636955 6.292641 5.281022 6.712341 7.301724 6.462607 5.808767 5.786943 4.683757 3.189814 4.443656 2.909586 2.592155 3.792720 2.538565 3.094657 1.778670 0.000000 8.413837 4.640585 6.485961 6.513278 5.548208 7.305472 6.101362 7.449120 7.532210 6.215743 4.279497 2.834042 2.196199 1.106329 5.663734 7.097098 5.569098 7.971508 8.287517 7.040117 7.968541 8.416771 7.230911 5.653789 7.237494 5.873090 4.820182 4.938438 3.161199 2.621463 2.543284 3.107883 0.000000 8.761799 5.109443 7.153446 6.589279 5.953587 7.673169 7.030618 8.228744 7.393933 6.046315 4.278789 2.837404 2.199397 1.106682 6.489381 8.079673 6.711217 8.580114 9.144447 7.975059 7.973258 8.198770 6.875765 5.655226 6.990985 5.420032 4.476522 4.908678 2.616101 3.177194 3.108916 2.550125 1.785870 0.000000 8.154381 5.171320 6.683490 6.354987 5.761723 7.180509 6.228900 7.914014 7.457189 5.648175 4.780735 3.534220 2.203538 1.105531 5.510534 7.177345 5.967067 8.450888 8.684645 7.734030 8.108938 8.171260 7.164536 4.965540 6.526018 5.272101 4.949525 5.661431 3.819115 3.823218 2.532502 2.530561 1.786964 1.787354 0.000000 C12H21NO 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 0 174.13449999999995 AuxInfo=1/0/N:14,7,8,9,10,13,12,11,5,6,3,4,2,1/E:(2,3,4,5)(11,12)/CRV:9.3,10.3,13.2,14.1/rA:35O1N2CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3s4;s3;s3;s4;s4;s2;s11;s12;s13;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0022794 0.3894255 0.3618776 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= 7524 LenP2D= 24924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.44D-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= 178 179 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -598.627215693479 -598.759030592399 -0.131814898920 -598.874120953409 -0.115090361010 -597.999579249033 0.874541704376 -598.905221315133 -0.905642066100 -598.996041962566 -0.090820647433 -598.996916616208 -0.000874653642 -598.997113436724 -0.000196820516 -598.997140046444 -0.000026609720 -598.997261490899 -0.000121444455 -598.997260197053 0.000001293846 -598.997261935781 -0.000001738728 -598.997261919163 0.000000016618 -598.997261946055 -0.000000026893 -598.997261948826 -0.000000002771 -598.997261948878 -0.000000000051 -598.997261948876 0.000000000001 -598.997261949 17 5.958618492706e+02 -3.263611298313e+03 1.133128002676e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854167. IVT= 120484 IEndB= 120484 NGot= 402653184 MDV= 263863170 LenX= 263863170 LenY= 263829605 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141743821. 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= 6.91D-15 1.00D-09 XBig12= 1.72D+02 6.13D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 6.91D-15 1.00D-09 XBig12= 6.50D+01 1.85D+00. 105 vectors produced by pass 2 Test12= 6.91D-15 1.00D-09 XBig12= 9.36D-02 2.86D-02. 105 vectors produced by pass 3 Test12= 6.91D-15 1.00D-09 XBig12= 4.07D-05 6.78D-04. 45 vectors produced by pass 4 Test12= 6.91D-15 1.00D-09 XBig12= 2.14D-09 6.37D-06. 4 vectors produced by pass 5 Test12= 6.91D-15 1.00D-09 XBig12= 1.59D-13 8.09D-08. 1 vectors produced by pass 6 Test12= 6.91D-15 1.00D-09 XBig12= 1.63D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 470 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.656 -1.036 131.519 -8.012 -0.767 120.812 252.669 3.992 212.333 -35.025 -7.781 201.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1962.900S 2017-07-15T00:16:46.000+02:00 -18.76875 -13.99406 -9.98565 -9.94247 -9.92932 -9.92360 -9.92272 -9.90132 -9.90105 -9.89435 -9.89386 -9.89165 -9.88938 -9.88075 -0.96150 -0.84720 -0.77689 -0.71615 -0.71084 -0.65390 -0.63240 -0.63192 -0.62261 -0.57283 -0.52051 -0.51380 -0.48491 -0.43574 -0.43301 -0.42977 -0.41283 -0.39551 -0.39354 -0.38923 -0.38002 -0.37749 -0.36002 -0.35427 -0.35267 -0.34521 -0.33784 -0.33011 -0.32973 -0.32479 -0.31682 -0.31335 -0.30852 -0.30146 -0.29117 -0.28074 -0.27700 -0.24818 -0.20393 -0.18682 -0.07869 -0.03519 0.05543 0.07967 0.08230 0.09520 0.10365 0.10465 0.11227 0.11493 0.11699 0.12429 0.12644 0.13260 0.14498 0.15040 0.15253 0.15536 0.15899 0.16602 0.17047 0.17545 0.17650 0.18142 0.18686 0.18778 0.19389 0.20022 0.20657 0.21384 0.21944 0.22070 0.22374 0.23317 0.23667 0.24203 0.26203 0.27237 0.27735 0.28561 0.28986 0.29768 0.29950 0.31525 0.32604 0.33579 0.34720 0.35215 0.35505 0.37030 0.38401 0.38559 0.39172 0.39415 0.40520 0.40923 0.41240 0.44829 0.45524 0.46225 0.47114 0.48507 0.49263 0.51511 0.52231 0.54260 0.55524 0.57579 0.59797 0.60564 0.61616 0.62723 0.66922 0.69116 0.70070 0.76280 0.78359 0.82471 0.86068 0.87081 0.87696 0.90770 0.91935 0.93855 0.94863 0.96597 0.97424 0.98924 1.00707 1.02821 1.05096 1.06821 1.07587 1.08094 1.08814 1.09477 1.12008 1.13282 1.13726 1.14345 1.15237 1.16859 1.19017 1.20333 1.23585 1.23923 1.25949 1.28487 1.30462 1.32990 1.34320 1.41252 1.52767 1.71554 22.42214 22.50084 22.51440 22.56564 22.59874 22.61889 22.64475 22.65131 22.65272 22.66796 22.68716 22.76319 31.57463 41.54049 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 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.165360 0.018569 0.117332 0.096902 -0.031938 0.068439 -0.707514 -0.707067 -0.700289 -0.701326 -0.456792 -0.348046 -0.330384 -0.691770 0.213631 0.231284 0.235149 0.214212 0.230445 0.235226 0.222278 0.235975 0.219282 0.222029 0.236611 0.215373 0.179517 0.224145 0.187739 0.208395 0.213078 0.181512 0.212204 0.205941 0.215221 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 N C C C C C C C C C C C C -0.165360 0.018569 0.117332 0.096902 -0.031938 0.068439 -0.027451 -0.027184 -0.022754 -0.027313 -0.053131 0.048089 0.064205 -0.058405 0.00000 -8.55411742e-01 3.58251518e-01 3.41026623e-01 1.60656106e+02 -1.03587077e+00 1.31518532e+02 -8.01246188e+00 -7.66961294e-01 1.20811540e+02 -16.4350 -8.4379 -0.0009 -0.0007 -0.0004 7.1749 24.5663 40.3645 50.7697 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 24.1536 40.0379 50.7365 78.4502 113.6666 128.4073 149.4769 156.6177 167.4049 169.7005 186.9270 191.8562 193.7812 225.7049 236.8963 249.3406 256.5828 268.7216 281.7902 316.8911 339.5665 406.6800 484.1350 567.7182 609.2234 644.0428 656.1399 726.4383 734.4272 746.5777 817.6192 828.2675 846.7222 914.2611 941.4095 945.8099 950.5768 960.3778 966.0022 974.2277 1007.6625 1026.5056 1037.8498 1074.3424 1075.7362 1117.1185 1135.9860 1155.6549 1181.2450 1184.3610 1219.6125 1234.4840 1239.2202 1254.6589 1288.6108 1300.3641 1339.9165 1357.2769 1365.1634 1370.5433 1386.6011 1388.9433 1389.4643 1449.5866 1453.2699 1458.3704 1459.1544 1463.1856 1465.7363 1471.2614 1472.9135 1477.2121 1477.3964 1480.0433 1483.2537 1485.3304 1668.0705 1753.8295 2927.0959 2962.5592 2971.7350 2977.2214 2977.5425 2979.1469 2981.4828 2982.7133 3010.5312 3014.0074 3044.6505 3069.1119 3071.9563 3075.8219 3078.0570 3079.6966 3080.7629 3082.5165 3084.6047 3087.6105 3091.5670 3.5819 3.5716 3.4825 1.6070 2.9029 2.8371 1.9086 2.1195 1.3248 1.4353 1.5135 2.1415 1.2196 1.1779 2.0190 2.5321 2.0656 2.8244 2.4696 2.5052 3.4629 3.0245 2.8164 3.4503 3.7347 4.5446 3.0998 1.8875 5.1142 1.4338 3.7425 2.1141 1.5298 4.1737 2.1163 1.4055 1.3965 1.3892 1.8640 1.2653 1.3712 2.8008 2.2332 2.7848 2.8683 2.1242 1.8835 2.2150 2.4000 5.2860 1.3143 3.1336 1.3431 3.5134 1.1172 1.2928 1.3052 1.5583 1.1760 1.1736 1.1901 1.2013 1.2136 1.0787 1.0611 1.0598 1.0515 1.0573 1.0569 1.0615 1.0622 1.0466 1.0603 1.0507 1.0557 1.0734 11.4620 11.8229 1.0628 1.0606 1.0373 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