Gaussian 09 GINC-KIMIK2196 CBGUSER 000008615 EM64L-G09RevD.01 17-Apr-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 226.16599999999988 0 1 AuxInfo=1/0/N:15,12,13,17,18,7,8,14,16,4,6,5,9,10,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s3s9;s1s2s9;s7;s8;s9;s12s13;s10;s14;s16s17;s4;s4;s6;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-83075.inp" -scrdir="/scratch/" chk=000008615.chk nprocshared=24 mem=100GB #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 000008615 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 16 16 14 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 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 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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 12 12 13 13 14 14 15 16 16 17 17 18 6 11 11 10 32 33 5 6 19 20 7 8 21 22 12 23 13 24 10 11 14 16 15 25 15 26 17 27 28 18 29 18 30 31 1.4317 1.3671 1.2363 1.4129 1.0105 1.0116 1.5094 1.5247 1.0976 1.0969 1.386 1.386 1.096 1.0966 1.3949 1.0862 1.3949 1.0863 1.3949 1.4575 1.3949 1.3951 1.3948 1.0861 1.3948 1.086 1.3949 1.087 1.086 1.3949 1.0871 1.3946 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 10 10 32 5 5 5 6 6 19 4 4 7 1 1 1 4 4 21 5 5 12 5 5 13 10 10 11 3 3 9 1 1 2 7 7 15 8 8 15 9 9 17 12 12 13 10 10 18 14 14 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 32 33 33 6 19 20 19 20 20 7 8 8 4 21 22 21 22 22 12 23 23 13 24 24 11 14 14 9 16 16 2 9 9 15 25 25 15 26 26 17 27 27 13 28 28 18 29 29 18 30 30 17 31 31 116.741 120.8633 119.6812 119.4491 112.3541 108.8213 109.7743 109.6363 109.7969 106.269 119.3486 119.3686 121.2829 109.7608 109.0172 109.1788 109.3367 110.517 109.0045 119.3593 121.175 119.4657 119.3557 121.2694 119.3749 121.344 119.9889 118.6671 120.8924 119.1071 120.0005 124.2314 111.4473 124.3213 119.9991 120.0112 119.9897 120.0016 119.9978 120.0006 120.0064 121.8976 118.0906 120.0015 119.9997 119.9988 119.9957 120.7706 119.2336 120.0058 120.0192 119.9747 120.0027 120.0013 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 6 6 32 32 33 33 6 6 19 19 20 20 5 5 5 19 19 19 20 20 20 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 11 11 14 14 10 10 14 14 10 10 11 11 3 3 9 9 7 7 25 25 8 8 26 26 9 9 27 27 10 10 29 29 14 14 30 30 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 11 11 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 4 21 22 2 9 9 16 9 16 7 8 7 8 7 8 1 21 22 1 21 22 1 21 22 12 23 12 23 13 24 13 24 15 25 15 25 15 26 15 26 3 16 3 16 1 2 1 2 17 27 17 27 18 29 18 29 13 28 13 28 12 28 12 28 18 30 18 30 17 31 17 31 16 31 16 31 179.992 -60.2743 58.7097 -0.0011 -179.9428 -0.8146 179.1618 -179.8921 0.0843 -89.9717 89.9935 148.4242 -31.6105 32.5079 -147.5268 -61.7244 178.7372 58.7501 59.4134 -60.125 179.8879 175.8088 56.2704 -63.7167 179.9892 0.1028 0.0246 -179.8617 -179.9861 0.0198 -0.0215 179.9843 -0.0223 -179.9698 179.8661 -0.0815 0.0161 179.9846 -179.9896 -0.0212 -0.0196 -179.9959 179.9764 0.0002 149.9399 -30.0017 -30.0562 150.0022 -0.0091 179.1232 179.9871 -0.8806 -179.9676 0.0315 0.0091 -179.9918 0.0173 -179.9804 179.9649 -0.0329 -0.0142 179.9835 -179.9827 0.0151 0.0087 179.8089 -179.1563 0.6439 -0.0095 -179.9533 179.9914 0.0475 0.0006 179.9444 -179.7997 0.1442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8566 LenP2D= 27875. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.52D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00093 0.00335 0.00668 0.01461 0.01609 0.01765 0.01903 0.01972 0.02076 0.02142 0.02154 0.02156 0.02156 0.02157 0.02158 0.02158 0.02163 0.02179 0.02183 0.02209 0.02222 0.02226 0.02271 0.04183 0.04652 0.05289 0.05469 0.05546 0.06240 0.09492 0.11264 0.12864 0.13587 0.15275 0.15705 0.15979 0.15990 0.15999 0.16001 0.16001 0.16004 0.16012 0.16019 0.16039 0.21240 0.21798 0.22001 0.22010 0.22028 0.22551 0.23152 0.24158 0.24815 0.24984 0.25018 0.27370 0.29629 0.31659 0.31950 0.33813 0.33987 0.34120 0.34216 0.34549 0.35165 0.35217 0.35238 0.35266 0.35268 0.35276 0.35280 0.35312 0.36055 0.38210 0.41985 0.42349 0.42869 0.43409 0.44730 0.44991 0.45786 0.45883 0.46283 0.46422 0.46487 0.46721 0.47008 0.47699 0.50399 0.52220 0.69573 0.86416 RFO step: Lambda=-7.83263767D-09. 1 2 3 0.00202817 0.00000172 0.00000000 0.00000076 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.81175 2.64106 2.40584 2.60788 1.94085 1.92092 2.87777 2.90442 2.08937 2.09303 2.68082 2.67971 2.08848 2.08877 2.67101 2.07451 2.67006 2.07217 2.73074 2.78015 2.69300 2.70583 2.67220 2.07122 2.67271 2.07122 2.64983 2.06647 2.07080 2.64814 2.07274 2.68872 2.06774 2.07172 2.02331 2.05887 2.10053 2.12367 1.98847 1.93054 1.91894 1.88866 1.86290 1.86944 2.10398 2.11044 2.06859 1.87217 1.89650 1.89445 1.94930 1.95586 1.89400 2.10988 2.08568 2.08761 2.10860 2.08072 2.09387 2.09100 2.08446 2.10771 2.12038 2.09970 2.06310 2.11116 1.97843 2.19359 2.09565 2.09272 2.09481 2.09748 2.09198 2.09373 2.12040 2.05600 2.10675 2.08616 2.09831 2.09870 2.11150 2.07364 2.09804 2.07740 2.10419 2.10159 2.10947 2.08212 2.09159 -3.02694 -0.91697 1.13959 0.03850 -3.10708 -0.01816 3.12441 3.13926 -0.00136 -1.52470 1.59631 2.62645 -0.53572 0.56533 -2.59684 -1.16150 3.04541 0.91604 0.99342 -1.08285 3.07097 3.00029 0.92402 -1.20535 3.11702 -0.03050 -0.00448 3.13118 -3.11848 0.02088 0.00295 -3.14088 0.00286 3.13860 -3.13280 0.00294 0.00022 -3.14065 -3.13912 0.00320 -0.00362 3.13702 3.13294 -0.00961 -3.10042 0.03696 0.04627 -3.09953 0.00682 -3.12663 -3.13986 0.00988 -3.13671 0.00217 0.00583 -3.13848 0.00039 3.13872 -3.13535 0.00299 -0.00191 -3.14024 3.13896 0.00063 0.00007 -3.13869 3.13328 -0.00548 0.00101 3.13942 -3.13783 0.00058 -0.00405 3.14074 3.13472 -0.00368 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00243 -0.00253 -0.00252 -0.00001 -0.00001 0.00004 0.00003 -0.00006 -0.00007 0.00013 0.00012 0.00014 0.00013 0.00012 0.00011 -0.00014 -0.00004 -0.00001 -0.00017 -0.00007 -0.00004 -0.00016 -0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00010 -0.00011 -0.00011 -0.00012 -0.00001 -0.00005 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00007 0.00007 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00004 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00008 0.00002 0.00003 -0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00011 0.00010 0.00009 -0.00005 -0.00006 -0.00003 -0.00003 0.00005 0.00004 -0.00012 -0.00003 -0.00017 -0.00009 -0.00017 -0.00008 0.00003 -0.00001 0.00009 0.00007 0.00003 0.00014 0.00007 0.00003 0.00014 0.00003 0.00006 -0.00005 -0.00002 -0.00005 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00003 -0.00013 0.00007 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00004 -0.00002 0.00014 -0.00010 0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00232 -0.00243 -0.00243 -0.00006 -0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00008 -0.00003 0.00004 -0.00004 0.00003 -0.00012 -0.00006 0.00009 -0.00010 -0.00004 0.00010 -0.00009 -0.00002 0.00012 0.00003 0.00006 -0.00004 -0.00001 -0.00005 -0.00007 0.00002 0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00012 -0.00014 -0.00011 -0.00013 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00003 2.81163 2.64113 2.40584 2.60787 1.94085 1.92092 2.87777 2.90449 2.08936 2.09302 2.68080 2.67973 2.08850 2.08876 2.67101 2.07451 2.67005 2.07217 2.73077 2.78009 2.69300 2.70583 2.67219 2.07122 2.67272 2.07122 2.64982 2.06647 2.07080 2.64814 2.07274 2.68871 2.06773 2.07172 2.02330 2.05889 2.10056 2.12363 1.98845 1.93054 1.91894 1.88871 1.86286 1.86945 2.10401 2.11040 2.06859 1.87221 1.89648 1.89459 1.94920 1.95586 1.89394 2.10988 2.08568 2.08761 2.10860 2.08069 2.09389 2.09100 2.08446 2.10771 2.12038 2.09973 2.06308 2.11113 1.97843 2.19362 2.09565 2.09272 2.09480 2.09747 2.09198 2.09373 2.12040 2.05598 2.10678 2.08617 2.09831 2.09870 2.11150 2.07364 2.09804 2.07739 2.10421 2.10158 2.10949 2.08210 2.09159 -3.02926 -0.91940 1.13716 0.03844 -3.10715 -0.01814 3.12441 3.13925 -0.00138 -1.52469 1.59640 2.62642 -0.53568 0.56529 -2.59681 -1.16162 3.04536 0.91613 0.99332 -1.08289 3.07107 3.00020 0.92400 -1.20524 3.11704 -0.03045 -0.00453 3.13117 -3.11853 0.02081 0.00297 -3.14088 0.00289 3.13864 -3.13280 0.00295 0.00023 -3.14063 -3.13909 0.00323 -0.00360 3.13705 3.13295 -0.00958 -3.10054 0.03683 0.04616 -3.09966 0.00682 -3.12665 -3.13986 0.00985 -3.13672 0.00216 0.00580 -3.13850 0.00039 3.13870 -3.13536 0.00295 -0.00193 -3.14024 3.13893 0.00062 0.00005 -3.13872 3.13329 -0.00548 0.00101 3.13941 -3.13783 0.00057 -0.00404 3.14077 3.13474 -0.00365 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.008271 0.002028 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.026455e-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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 12 12 13 13 14 14 15 16 16 17 17 18 6 11 11 10 32 33 5 6 19 20 7 8 21 22 12 23 13 24 10 11 14 16 15 25 15 26 17 27 28 18 29 18 30 31 1.4879 1.3976 1.2731 1.38 1.0271 1.0165 1.5229 1.537 1.1056 1.1076 1.4186 1.418 1.1052 1.1053 1.4134 1.0978 1.4129 1.0965 1.445 1.4712 1.4251 1.4319 1.4141 1.096 1.4143 1.096 1.4022 1.0935 1.0958 1.4013 1.0968 1.4228 1.0942 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 6 10 10 32 5 5 5 6 6 19 4 4 7 1 1 1 4 4 21 5 5 12 5 5 13 10 10 11 3 3 9 1 1 2 7 7 15 8 8 15 9 9 17 12 12 13 10 10 18 14 14 18 16 16 17 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 32 33 33 6 19 20 19 20 20 7 8 8 4 21 22 21 22 22 12 23 23 13 24 24 11 14 14 9 16 16 2 9 9 15 25 25 15 26 26 17 27 27 13 28 28 18 29 29 18 30 30 17 31 31 115.9274 117.9643 120.3517 121.6775 113.931 110.6118 109.9472 108.2125 106.736 107.1112 120.5491 120.919 118.5217 107.2676 108.6616 108.5437 111.6868 112.0623 108.5181 120.8873 119.5007 119.6111 120.8137 119.2164 119.9698 119.8057 119.4305 120.7631 121.4889 120.3039 118.2071 120.9606 113.3554 125.6835 120.0718 119.9038 120.0236 120.1766 119.8616 119.9618 121.4902 117.8001 120.7081 119.5284 120.2245 120.2467 120.9801 118.8109 120.2088 119.0261 120.5615 120.4122 120.8638 119.2965 119.8394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 6 6 32 32 33 33 6 6 19 19 20 20 5 5 5 19 19 19 20 20 20 4 4 8 8 4 4 7 7 5 5 23 23 5 5 24 24 11 11 14 14 10 10 14 14 10 10 11 11 3 3 9 9 7 7 25 25 8 8 26 26 9 9 27 27 10 10 29 29 14 14 30 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 11 11 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 16 16 16 16 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 4 21 22 2 9 9 16 9 16 7 8 7 8 7 8 1 21 22 1 21 22 1 21 22 12 23 12 23 13 24 13 24 15 25 15 25 15 26 15 26 3 16 3 16 1 2 1 2 17 27 17 27 18 29 18 29 13 28 13 28 12 28 12 28 18 30 18 30 17 31 17 31 16 31 16 -173.431 -52.5383 65.2935 2.2058 -178.0225 -1.0404 179.0155 179.8662 -0.0779 -87.359 91.4621 150.4844 -30.6945 32.3909 -148.788 -66.5491 174.4894 52.4853 56.919 -62.0425 175.9534 171.9041 52.9426 -69.0615 178.592 -1.7478 -0.2569 179.4033 -178.6758 1.1961 0.1687 -179.9594 0.1637 179.8286 -179.4961 0.1687 0.0126 -179.946 -179.8583 0.1831 -0.2075 179.7378 179.5043 -0.5505 -177.6411 2.1179 2.6511 -177.5899 0.3906 -179.1427 -179.9005 0.5662 -179.7201 0.1242 0.334 -179.8217 0.0224 179.8355 -179.6421 0.171 -0.1096 -179.9227 179.849 0.0359 0.004 -179.8339 179.5238 -0.3141 0.0577 179.8755 -179.7844 0.0334 -0.2322 179.951 179.606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:15,12,13,17,18,7,8,14,16,4,6,5,9,10,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s3s9;s1s2s9;s7;s8;s9;s12s13;s10;s14;s16s17;s4;s4;s6;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301913 0.000000 4.130055 2.761072 0.000000 2.418760 4.220733 6.411743 0.000000 2.941569 4.911161 6.616171 1.509350 0.000000 1.431673 2.718862 5.076535 1.524693 2.520581 0.000000 3.965514 5.580344 7.193539 2.499993 1.386047 3.333368 0.000000 3.161432 5.353839 6.639551 2.500176 1.385963 3.333766 2.415997 0.000000 2.334584 2.384189 2.442491 4.739801 5.015403 3.662888 5.960553 4.805228 0.000000 3.586176 2.941089 1.412864 5.984401 6.148163 4.813188 6.936755 5.929365 1.394923 0.000000 1.367108 1.236259 2.878642 3.690350 4.214133 2.383282 5.077925 4.398817 1.457462 2.486983 0.000000 4.925620 6.550750 7.755846 3.781827 2.400549 4.558585 1.394884 2.789792 6.630176 7.476668 5.963018 0.000000 4.304766 6.358885 7.244944 3.781955 2.400479 4.558868 2.789702 1.394938 5.614365 6.552785 5.396450 2.415943 0.000000 2.705500 3.560633 3.714548 4.831833 5.034563 4.112882 6.168944 4.508854 1.394916 2.415937 2.453684 6.771390 5.303363 0.000000 5.065919 6.896237 7.779570 4.281185 2.771835 5.061207 2.415948 2.416042 6.477189 7.301273 6.101164 1.394825 1.394844 6.394157 0.000000 4.705393 4.313945 2.420767 7.073964 7.116025 6.034559 7.952129 6.668117 2.416232 1.395094 3.760708 8.350697 7.138713 2.789706 7.974599 0.000000 4.074117 4.757813 4.202469 6.129633 6.179182 5.492081 7.291802 5.443737 2.416115 2.789720 3.738617 7.725395 6.012127 1.394884 7.153172 2.415834 0.000000 4.899793 5.059899 3.700359 7.135668 7.129238 6.317575 8.109186 6.457520 2.789919 2.416142 4.247118 8.462936 6.896506 2.415871 7.907006 1.394886 1.394642 0.000000 2.668239 4.635714 6.795489 1.097617 2.133508 2.157366 3.338188 2.620806 4.831939 6.177427 3.964133 4.492699 3.988700 4.641645 4.750512 7.153341 5.878180 7.025926 0.000000 3.364524 4.829614 7.202019 1.096934 2.145150 2.158901 2.640886 3.344041 5.697520 6.905844 4.520913 4.007697 4.502227 5.873013 4.765439 8.059135 7.193659 8.183846 1.755742 0.000000 2.067258 2.694744 5.346749 2.152348 3.458974 1.096017 4.260781 4.274086 4.000328 5.140455 2.662461 5.556650 5.566865 4.467041 6.106826 6.387311 5.858855 6.689282 2.482897 2.460291 0.000000 2.069748 2.675959 4.908068 2.167798 2.771592 1.096636 3.137914 3.753956 3.996062 4.921124 2.654027 4.306765 4.774267 4.707720 5.002075 6.217775 6.050073 6.697121 3.071802 2.526322 1.785123 0.000000 4.347415 5.638619 7.464007 2.715720 2.158658 3.407432 1.086246 3.403924 6.431266 7.375596 5.362591 2.148553 3.875913 6.797472 3.396689 8.501871 8.005269 8.781838 3.683196 2.461340 4.176226 3.008859 0.000000 2.949380 5.235140 6.486899 2.717720 2.159605 3.410569 3.404607 1.086294 4.382505 5.596093 4.159967 3.876039 2.147668 3.823164 3.396193 6.231861 4.704801 5.851765 2.439434 3.683883 4.202765 4.079488 4.308384 0.000000 5.833004 7.257085 8.403052 4.652692 3.386529 5.362197 2.154287 3.875932 7.502591 8.257070 6.787766 1.086140 3.400144 7.745564 2.154006 9.152825 8.693938 9.352708 5.438745 4.708817 6.324129 4.948870 2.472471 4.962174 0.000000 4.881630 6.946894 7.548623 4.652638 3.386223 5.362469 3.875684 2.154062 5.845227 6.717662 5.884423 3.400066 1.085982 5.335371 2.154008 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4.532964 6.249489 6.662916 4.381671 4.581396 7.602046 6.756084 9.123801 8.439144 4.745033 9.492723 3.687746 5.903562 5.485631 0.000000 5.301665 3.619231 1.016507 7.618261 8.222177 6.220043 9.018879 8.300179 3.385869 2.086975 3.915294 9.801175 9.143417 4.563179 9.861700 2.640698 4.834679 4.034927 7.735746 8.332520 6.085716 6.262427 9.216585 7.912869 10.532856 9.420312 5.509638 10.629797 2.430289 5.912146 4.735473 1.784549 0.000000 0.7683066 0.2107981 0.1777167 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= 203 203 203 203 203 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 49251 LenC2= 8442 LenP2D= 27438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.448903555099 -784.561766512518 -0.112862957418 -784.656303971486 -0.094537458968 -783.926119170605 0.730184800881 -784.706241019281 -0.780121848676 -784.773009183383 -0.066768164102 -784.776579566714 -0.003570383331 -784.777079715006 -0.000500148292 -784.777145809591 -0.000066094585 -784.777150483004 -0.000004673413 -784.777313287914 -0.000162804910 -784.777313994578 -0.000000706664 -784.777313769422 0.000000225157 -784.777314280492 -0.000000511070 -784.777314319402 -0.000000038910 -784.777314321175 -0.000000001773 -784.777314321374 -0.000000000199 -784.777314321382 -0.000000000008 -784.777314321 18 7.819512962947e+02 -4.276430500911e+03 1.486187215561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250287166. IVT= 157216 IEndB= 157216 NGot= 13421772800 MDV= 13176182495 LenX= 13176182495 LenY= 13176137954 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09265738e-01 -2.44334901e-01 2.40192277e-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 8 8 7 6 6 6 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 0.004198132 -0.018779737 -0.009597879 0.002068954 0.038880339 0.017217353 -0.000437332 -0.018268776 -0.009760162 -0.000484042 -0.007663141 -0.003281583 -0.009389530 0.024246865 -0.018779533 0.017382617 0.021139993 -0.004525611 0.009616504 0.002708116 0.012008085 -0.004087820 -0.016143547 -0.003662151 0.019104958 0.002258666 -0.013753971 -0.014015209 0.035971768 0.040467407 -0.010899167 -0.022622705 -0.004163603 0.008185070 0.002632311 0.010475684 -0.003963606 -0.011510855 -0.002574920 -0.000900065 -0.015610919 -0.010598216 0.005188576 -0.010084574 0.007336380 -0.013426694 -0.016403584 -0.000254916 0.006015337 -0.007429334 -0.014712316 -0.008237216 -0.003201276 0.006514543 -0.003523975 0.000164167 -0.005721201 0.000605559 0.007331550 0.001421634 -0.003120785 0.007749026 -0.001020529 0.000378394 0.003921250 0.005300646 0.001291285 0.007198314 -0.000356294 -0.004240670 0.001324051 -0.004613848 0.004671017 0.000940457 0.005012847 -0.001761867 -0.006558635 -0.001121621 0.005262836 0.004247847 0.000065374 0.002749427 -0.005160618 0.003633940 -0.003638631 0.001293000 0.005164508 0.000493613 -0.003862349 -0.004761529 -0.004460432 -0.004905745 0.000347651 0.001852238 0.007597759 -0.004177260 -0.002477474 -0.001399684 0.002471094 0.040467407 0.010969465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.799137847708 -784.799290137648 -0.000152289940 -784.799289007065 0.000001130583 -784.799340085875 -0.000051078810 -784.799338892172 0.000001193703 -784.799340558227 -0.000001666055 -784.799340572169 -0.000000013942 -784.799340576943 -0.000000004774 -784.799340577393 -0.000000000450 -784.799340577530 -0.000000000137 -784.799340577499 0.000000000031 -784.799340577 11 7.808165879406e+02 -4.225922238975e+03 1.461667772823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250287166. IVT= 157216 IEndB= 157216 NGot= 13421772800 MDV= 13176182495 LenX= 13176182495 LenY= 13176137954 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= 22155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.797994 -18.753728 -14.004103 -10.022350 -9.960946 -9.954510 -9.915704 -9.913636 -9.911387 -9.908625 -9.906322 -9.904481 -9.904093 -9.903687 -9.903171 -9.903073 -9.901146 -9.896859 -0.999671 -0.920753 -0.843882 -0.776253 -0.763839 -0.722605 -0.693804 -0.671009 -0.662315 -0.657458 -0.596954 -0.567006 -0.549763 -0.543662 -0.524772 -0.509296 -0.479734 -0.466822 -0.458426 -0.451926 -0.430131 -0.414200 -0.405750 -0.403900 -0.399053 -0.383978 -0.376185 -0.372875 -0.369966 -0.362838 -0.350985 -0.339831 -0.327560 -0.324647 -0.314148 -0.309662 -0.301131 -0.294204 -0.288545 -0.275941 -0.250575 -0.228156 -0.226009 -0.222455 -0.216774 -0.178482 -0.075260 -0.035680 -0.034740 -0.021818 0.011343 0.058462 0.074799 0.087030 0.090044 0.100177 0.107635 0.117225 0.120197 0.123964 0.133666 0.138972 0.140774 0.147633 0.148257 0.155943 0.160290 0.171803 0.182946 0.190745 0.195665 0.200738 0.204278 0.215195 0.221469 0.224020 0.238569 0.252074 0.252718 0.266892 0.271168 0.272760 0.283051 0.285595 0.290360 0.296940 0.307568 0.320620 0.325920 0.334270 0.338907 0.351062 0.353677 0.356323 0.364057 0.367184 0.369870 0.372320 0.377009 0.382378 0.385693 0.394523 0.401063 0.401779 0.407133 0.414146 0.419916 0.424977 0.432580 0.437922 0.441004 0.448490 0.461208 0.475557 0.484805 0.494467 0.503364 0.513846 0.518735 0.525225 0.530315 0.558827 0.583603 0.609715 0.614168 0.614679 0.621721 0.638989 0.646705 0.658554 0.677069 0.686189 0.709905 0.719802 0.731951 0.742956 0.775713 0.789464 0.824083 0.866188 0.874988 0.902703 0.913908 0.917606 0.927703 0.930210 0.958082 0.966276 0.977882 1.014377 1.028144 1.034631 1.046535 1.057777 1.070652 1.102825 1.112366 1.125803 1.135342 1.141746 1.156926 1.187529 1.191631 1.222173 1.230064 1.268646 1.329578 1.360225 1.380847 1.416312 1.487230 1.500640 1.683355 1.771516 22.274518 22.316665 22.502257 22.507713 22.555986 22.560706 22.579562 22.591247 22.640794 22.667790 22.674193 22.680000 22.693576 22.778294 22.784402 31.503694 41.524943 41.564651 29.115539 29.117354 22.045906 15.956564 15.956748 15.959073 15.953254 15.956001 15.956241 15.956058 15.954437 15.956015 15.954921 15.955830 15.956303 15.955237 15.954948 15.955755 2.465410 2.768857 1.877306 1.482882 1.580061 1.528943 1.628438 1.603452 1.689953 1.671420 1.661971 1.509118 1.528690 1.439120 1.549117 1.527728 1.263122 1.495743 1.023369 1.552257 1.218146 1.838589 1.350071 1.365106 1.363839 1.314328 1.287565 1.780019 1.213416 1.408407 1.265359 1.279516 1.453584 1.348435 1.097502 1.527284 1.580149 1.371397 1.814256 1.233674 2.232951 1.450295 2.107836 1.308983 1.227015 1.507431 1.825804 1.385313 1.408263 1.551408 1.847501 2.180604 1.330845 1.356077 1.183613 1.473499 1.276924 1.505024 1.623694 1.185080 1.175291 1.211681 1.249455 1.226923 1.255834 1.528306 1.266745 1.583696 1.482768 1.660876 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H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85930 0.94783 0.90383 1.00873 1.17553 1.23699 0.19708 0.38396 0.44322 1.13249 0.85923 0.96603 0.87477 1.26357 1.06560 1.05712 0.45542 0.26733 0.38381 1.15906 0.83133 0.81613 0.76757 1.01127 1.00447 1.13479 0.24747 0.24927 0.46277 1.17423 0.81416 0.72127 0.70211 0.88546 0.89620 0.90681 0.12842 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0.74798 0.52162 0.89224 0.91628 0.81572 -0.00040 0.15114 0.23687 1.17445 0.81413 0.76037 0.51761 0.91298 0.91015 0.76827 0.06266 0.08884 0.18483 0.51052 0.26418 0.51024 0.28370 0.51238 0.25344 0.51272 0.25214 0.51648 0.25554 0.51582 0.25613 0.51627 0.25985 0.51634 0.25910 0.51337 0.22499 0.51602 0.25675 0.51480 0.26692 0.51570 0.25623 0.51608 0.25977 0.46839 0.15708 0.49626 0.20342 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 O O N C C C 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 -0.288835 -0.325376 -0.684118 -0.578790 0.492824 -0.243346 -0.412794 -0.371715 0.065403 0.325314 0.244427 -0.224198 -0.228868 -0.305940 -0.242631 -0.396444 -0.269998 -0.194299 0.225294 0.206061 0.234178 0.235136 0.227987 0.228046 0.223882 0.224567 0.261645 0.227229 0.218284 0.228074 0.224157 0.374524 0.300320 0.00000 -2.41715343e-01 -2.93621692e-02 2.17049908e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6144 -0.0746 0.0552 0.6213 -87.0307 -97.6044 -106.0201 2.6914 -1.7445 1.4895 9.8544 -0.7193 -9.1351 2.6914 -1.7445 1.4895 -110.8652 -19.2006 -7.6902 9.2585 14.1540 66.8436 1.0229 7.7707 -12.7396 -15.7494 -5602.1819 -1485.5617 -437.2402 6.4622 92.9489 77.4581 -50.1641 117.1644 -59.4462 -1129.3048 -1089.3684 -327.3216 14.0073 45.2419 -3.1215 0 -784.7993406 7.156E-9 1.189E-5 7.3264872,-0.5347857,-6.7917015,2.001008,-1.2970125,1.1073871 C01 [X(C15H15N1O2)] -0.2417153 -0.0293622 0.021705 @ 0.000056036 0.000021726 -0.000017286 0.000000931 -0.000000586 -0.000005413 0.000000985 -0.000009366 -0.000010541 0.000011735 -0.000005632 -0.000016931 0.000009073 0.000012082 0.000014892 -0.000043536 -0.000033813 0.000009746 -0.000003507 -0.000000347 -0.000007920 -0.000000609 -0.000016369 -0.000002748 0.000029609 0.000012851 -0.000009373 -0.000020321 0.000005344 0.000008098 -0.000052592 -0.000007612 0.000021801 -0.000001359 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AuxInfo=1/0/N:15,12,13,17,18,7,8,14,16,4,6,5,9,10,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s3s9;s1s2s9;s7;s8;s9;s12s13;s10;s14;s16s17;s4;s4;s6;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000008615 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:15,12,13,17,18,7,8,14,16,4,6,5,9,10,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s3s9;s1s2s9;s7;s8;s9;s12s13;s10;s14;s16s17;s4;s4;s6;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32334.inp" -scrdir="/scratch/" chk=000008615-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 000008615 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 16 16 14 12 12 12 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 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 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| 0.000132 0.000037 0.093612 0.030131 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.660123e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1198.6385364573 210 492 210 64 64 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 33 33 33 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 0 226.16599999999988 AuxInfo=1/0/N:15,12,13,17,18,7,8,14,16,4,6,5,9,10,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s3s9;s1s2s9;s7;s8;s9;s12s13;s10;s14;s16s17;s4;s4;s6;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324821 0.000000 4.285705 2.682950 0.000000 2.435933 4.215802 6.607176 0.000000 3.020463 5.027895 7.212183 1.522851 0.000000 1.487917 2.714715 5.222563 1.536955 2.565177 0.000000 4.086084 5.769654 8.031659 2.554936 1.418627 3.395536 0.000000 3.275014 5.519286 7.310444 2.559121 1.418042 3.435971 2.438126 0.000000 2.397476 2.443420 2.464937 4.822754 5.199404 3.761873 6.198600 5.029739 0.000000 3.736355 2.940612 1.380029 6.166364 6.599549 4.967018 7.527881 6.457823 1.445045 0.000000 1.397588 1.273117 2.898873 3.732068 4.352743 2.446547 5.278469 4.570163 1.471192 2.523094 0.000000 5.075406 6.800361 8.840839 3.858504 2.463531 4.644055 1.413436 2.821517 6.923938 8.230812 6.209004 0.000000 4.446866 6.589083 8.190352 3.860140 2.461687 4.673324 2.819393 1.412933 5.898520 7.263387 5.618093 2.443629 0.000000 2.755386 3.709289 3.749818 4.908032 4.992681 4.241753 6.084432 4.441924 1.425073 2.478454 2.517930 6.623003 5.151671 0.000000 5.229132 7.167275 8.916511 4.372914 2.850267 5.174570 2.449575 2.450663 6.794548 8.113821 6.360169 1.414067 1.414337 6.216965 0.000000 4.864256 4.367336 2.439028 7.279128 7.565970 6.214484 8.530018 7.194683 2.468676 1.431864 3.818851 9.090840 7.849245 2.822167 8.780797 0.000000 4.156851 4.904862 4.248209 6.244732 6.214566 5.643018 7.284795 5.467875 2.466718 2.868281 3.810433 7.666147 5.962695 1.402230 7.073192 2.456380 0.000000 5.026942 5.157160 3.720986 7.309826 7.403182 6.488718 8.424465 6.780382 2.837126 2.465695 4.308314 8.844670 7.292782 2.434486 8.328033 1.401336 1.422809 0.000000 2.625769 4.535493 6.734285 1.105646 2.174165 2.155669 3.420145 2.712760 4.837355 6.193165 3.916825 4.604728 4.104178 4.776951 4.881189 7.214036 6.041472 7.149018 0.000000 3.377381 4.789312 7.339229 1.107581 2.167174 2.137607 2.702229 3.412299 5.766585 7.046116 4.547713 4.092498 4.592260 5.970341 4.868019 8.231638 7.323984 8.347292 1.780395 0.000000 2.118409 2.560398 5.133967 2.199778 3.522381 1.105175 4.325154 4.412843 4.056691 5.088820 2.662813 5.643970 5.711133 4.746473 6.235026 6.407510 6.127353 6.835609 2.528766 2.448239 0.000000 2.117011 2.761115 5.299681 2.204589 2.802572 1.105331 3.189047 3.809235 4.092629 5.180179 2.753536 4.361458 4.834340 4.687921 5.067039 6.465137 6.066247 6.829825 3.094869 2.560390 1.794194 0.000000 4.458022 5.810580 8.244403 2.756544 2.179773 3.446198 1.097782 3.434557 6.652463 7.914626 5.552164 2.176303 3.917139 6.745716 3.441423 9.031321 8.018999 9.074315 3.744993 2.500884 4.202650 3.064668 0.000000 3.029072 5.349548 6.936753 2.758077 2.175137 3.508197 3.431586 1.096544 4.559041 5.988759 4.279031 3.918060 2.178695 3.826025 3.443519 6.636468 4.791786 6.141600 2.505731 3.736429 4.354033 4.129194 4.340318 0.000000 5.990732 7.527560 9.595785 4.731878 3.453153 5.443356 2.178025 3.917540 7.813563 9.065722 7.050594 1.096044 3.438576 7.587014 2.179880 9.948925 8.621285 9.752334 5.553450 4.793752 6.397086 5.005137 2.502293 5.014084 0.000000 5.023564 7.184460 8.505553 4.734943 3.451290 5.487567 3.915423 2.177117 6.135596 7.449759 6.104570 3.438120 1.096042 5.170195 2.179458 7.844672 5.745481 7.108747 4.806057 5.541762 6.502311 5.725306 5.013167 2.506433 4.346376 0.000000 2.353949 3.976207 4.622953 4.127090 4.069807 3.757256 5.223026 3.397593 2.163384 3.457017 2.703948 5.741273 4.146246 1.093526 5.286011 3.915486 2.174426 3.434958 3.959859 5.225049 4.410260 4.286268 5.965666 2.740274 6.752697 4.187601 0.000000 6.219148 8.107702 9.716524 5.468721 3.946088 6.234505 3.443695 3.444506 7.606184 8.873313 7.283671 2.181852 2.182334 6.946720 1.095821 9.437869 7.664651 8.904111 5.957419 5.943605 7.306158 6.070991 4.346992 4.349686 2.514106 2.513719 6.053445 0.000000 5.849909 5.046141 2.666772 8.278796 8.609085 7.138669 9.537561 8.277415 3.461353 2.183356 4.701467 10.100455 8.918222 3.919007 9.815356 1.096844 3.450303 2.171071 8.229289 9.196212 7.251766 7.336600 9.995010 7.731274 10.926269 8.908040 5.012321 10.451045 0.000000 4.788249 5.857028 5.342342 6.616779 6.414114 6.243203 7.489562 5.457752 3.458391 3.962456 4.690085 7.728695 5.776896 2.173433 6.955543 3.445839 1.094200 2.190401 6.341474 7.719552 6.811427 6.707330 8.327339 4.736444 8.701318 5.367158 2.517021 7.449226 4.351539 0.000000 6.094028 6.234553 4.597680 8.332465 8.359767 7.564949 9.375458 7.636440 3.933424 3.452999 5.404613 9.710356 8.040724 3.428570 9.092980 2.160817 2.185984 1.096305 8.133462 9.385545 7.920781 7.907052 10.070094 6.972276 10.612725 7.738259 4.345212 9.588324 2.489684 2.522214 0.000000 3.879730 1.885145 1.027053 6.036808 6.752963 4.572278 7.504587 7.041219 2.636624 2.070889 2.501631 8.409818 7.998700 4.049838 8.638188 3.357287 4.823511 4.532964 6.249489 6.662916 4.381671 4.581395 7.602046 6.756084 9.123801 8.439144 4.745033 9.492723 3.687746 5.903562 5.485631 0.000000 5.301665 3.619231 1.016507 7.618261 8.222177 6.220044 9.018878 8.300179 3.385870 2.086975 3.915295 9.801175 9.143417 4.563179 9.861700 2.640698 4.834679 4.034927 7.735747 8.332520 6.085716 6.262427 9.216585 7.912869 10.532856 9.420313 5.509638 10.629797 2.430289 5.912146 4.735473 1.784549 0.000000 C15H15NO2 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 0 226.16599999999988 AuxInfo=1/0/N:15,12,13,17,18,7,8,14,16,4,6,5,9,10,11,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.1/rA:33OO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;;s3s9;s1s2s9;s7;s8;s9;s12s13;s10;s14;s16s17;s4;s4;s6;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7683066 0.2107981 0.1777167 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= 9591 NPrTT= 49251 LenC2= 8442 LenP2D= 27438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 6.63D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -784.494662947392 -784.597315157419 -0.102652210028 -784.673764973941 -0.076449816522 -784.033579575593 0.640185398348 -784.740730959705 -0.707151384112 -784.792521453147 -0.051790493441 -784.798605082772 -0.006083629626 -784.799209412551 -0.000604329778 -784.799252109456 -0.000042696906 -784.799260668122 -0.000008558666 -784.799346964486 -0.000086296364 -784.799346724688 0.000000239798 -784.799347297831 -0.000000573143 -784.799347399262 -0.000000101432 -784.799347440323 -0.000000041061 -784.799347441743 -0.000000001421 -784.799347441829 -0.000000000086 -784.799347441837 -0.000000000008 -784.799347442 18 7.808165115534e+02 -4.225921944249e+03 1.461667548797e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 402653184 MDV= 157066311 LenX= 157066311 LenY= 157021770 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139765. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.34D-15 1.00D-09 XBig12= 4.73D+02 1.40D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.34D-15 1.00D-09 XBig12= 1.16D+02 2.43D+00. 99 vectors produced by pass 2 Test12= 9.34D-15 1.00D-09 XBig12= 4.24D-01 9.10D-02. 99 vectors produced by pass 3 Test12= 9.34D-15 1.00D-09 XBig12= 1.74D-04 1.35D-03. 69 vectors produced by pass 4 Test12= 9.34D-15 1.00D-09 XBig12= 2.44D-08 1.40D-05. 8 vectors produced by pass 5 Test12= 9.34D-15 1.00D-09 XBig12= 3.24D-12 1.65D-07. 3 vectors produced by pass 6 Test12= 9.34D-15 1.00D-09 XBig12= 1.15D-15 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.42D-15 Solved reduced A of dimension 476 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.988 7.691 201.571 -6.084 -10.087 108.777 356.666 7.343 435.111 -9.348 -43.188 200.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1994.800S 2017-04-17T06:27:23.000+02:00 -18.79800 -18.75374 -14.00411 -10.02236 -9.96095 -9.95452 -9.91571 -9.91363 -9.91139 -9.90863 -9.90633 -9.90448 -9.90410 -9.90369 -9.90317 -9.90307 -9.90115 -9.89686 -0.99967 -0.92076 -0.84388 -0.77625 -0.76384 -0.72261 -0.69381 -0.67101 -0.66232 -0.65746 -0.59696 -0.56701 -0.54976 -0.54366 -0.52477 -0.50930 -0.47974 -0.46683 -0.45842 -0.45193 -0.43014 -0.41420 -0.40575 -0.40390 -0.39905 -0.38398 -0.37619 -0.37288 -0.36997 -0.36284 -0.35098 -0.33983 -0.32756 -0.32465 -0.31415 -0.30966 -0.30113 -0.29420 -0.28855 -0.27594 -0.25058 -0.22816 -0.22601 -0.22246 -0.21677 -0.17848 -0.07526 -0.03568 -0.03474 -0.02182 0.01134 0.05845 0.07480 0.08703 0.09004 0.10018 0.10763 0.11722 0.12019 0.12396 0.13366 0.13897 0.14076 0.14763 0.14826 0.15594 0.16029 0.17180 0.18295 0.19074 0.19566 0.20074 0.20426 0.21519 0.22145 0.22401 0.23858 0.25206 0.25272 0.26689 0.27114 0.27275 0.28302 0.28559 0.29036 0.29694 0.30756 0.32058 0.32591 0.33427 0.33891 0.35105 0.35368 0.35632 0.36404 0.36719 0.36986 0.37232 0.37701 0.38238 0.38569 0.39450 0.40106 0.40177 0.40713 0.41413 0.41991 0.42499 0.43259 0.43792 0.44097 0.44852 0.46120 0.47556 0.48479 0.49445 0.50337 0.51383 0.51874 0.52523 0.53033 0.55882 0.58358 0.60971 0.61418 0.61469 0.62172 0.63898 0.64671 0.65855 0.67704 0.68619 0.70990 0.71981 0.73192 0.74295 0.77572 0.78944 0.82407 0.86619 0.87497 0.90270 0.91391 0.91760 0.92770 0.93021 0.95805 0.96628 0.97786 1.01436 1.02814 1.03463 1.04652 1.05777 1.07063 1.10282 1.11236 1.12577 1.13533 1.14174 1.15691 1.18752 1.19163 1.22216 1.23006 1.26861 1.32957 1.36023 1.38086 1.41630 1.48723 1.50064 1.68334 1.77151 22.27452 22.31667 22.50225 22.50771 22.55599 22.56070 22.57956 22.59124 22.64079 22.66779 22.67419 22.68000 22.69357 22.77829 22.78440 31.50369 41.52494 41.56464 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 O O N C C C 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 -0.288795 -0.325317 -0.684078 -0.578928 0.492968 -0.243445 -0.412799 -0.371782 0.065548 0.325236 0.244295 -0.224189 -0.228816 -0.305951 -0.242644 -0.396469 -0.270050 -0.194297 0.225336 0.206089 0.234205 0.235183 0.227970 0.228055 0.223861 0.224552 0.261668 0.227232 0.218278 0.228094 0.224153 0.374518 0.300318 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N C C C C C C C C C C C C C C C -0.288795 -0.325317 -0.009241 -0.147504 0.492968 0.225943 -0.184829 -0.143727 0.065548 0.325236 0.244295 -0.000327 -0.004264 -0.044283 -0.015413 -0.178190 -0.041956 0.029857 0.00000 2.41345946e-01 3.63736060e-02 1.42483353e-02 2.11987855e+02 7.69078364e+00 2.01571453e+02 -6.08363786e+00 -1.00872039e+01 1.08777172e+02 -4.0303 -2.1185 -0.0007 0.0004 0.0005 6.8676 16.7068 18.7279 32.5838 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2192 18.2560 32.5735 65.0522 96.3150 112.9835 140.1725 174.3327 209.2564 248.5024 281.6476 325.4431 346.1038 397.7138 404.3220 424.5604 428.3745 468.5100 480.8078 493.5074 525.5162 553.0309 566.6746 617.9090 655.8431 677.5706 704.6049 730.1621 751.8659 758.3338 764.5713 779.4334 781.1313 808.0514 852.0806 854.3375 865.4926 912.8442 959.7094 961.7385 975.1728 982.0940 984.9690 991.9771 993.6762 1021.6483 1028.3653 1042.9005 1053.0348 1063.1396 1090.9188 1153.3435 1171.9128 1174.9333 1183.3516 1188.2543 1215.4298 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