Gaussian 09 GINC-KIMIK2029 CBGUSER 000129647 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:12,7,15,8,10,13,5,9,4,6,14,11,3,2,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3/rA:34OONCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s1s9;s8;s10;s2s11s13;s1;s4;s5;s5;s3;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20615.inp" -scrdir="/scratch/" chk=000129647.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129647 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 15 15 15 11 15 14 31 4 8 19 5 7 16 6 17 18 9 10 20 21 22 12 23 24 11 25 13 26 14 27 28 29 14 30 32 33 34 1.3624 1.4262 1.3622 0.9731 1.4659 1.4534 1.0196 1.5396 1.5288 1.0983 1.5099 1.099 1.0992 1.3856 1.3858 1.0941 1.0933 1.096 1.5166 1.0929 1.0962 1.3948 1.0843 1.3948 1.0862 1.3948 1.0954 1.0955 1.095 1.395 1.0866 1.0954 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 14 4 4 8 3 3 3 5 5 7 4 4 4 6 6 17 5 5 9 4 4 4 20 20 21 3 3 3 12 12 23 6 6 11 6 6 13 1 1 9 8 8 8 27 27 28 10 10 14 2 2 11 1 1 1 32 32 33 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 31 8 19 19 5 7 16 7 16 16 6 17 18 17 18 18 9 10 10 20 21 22 21 22 22 12 23 24 23 24 24 11 25 25 13 26 26 9 14 14 27 28 29 28 29 29 14 30 30 11 13 13 32 33 34 33 34 34 117.0222 108.3084 110.62 109.6192 109.7832 109.4708 108.3435 109.587 112.5532 108.2121 108.6425 113.6046 109.8508 110.0977 108.8405 108.9888 105.1017 119.3442 119.3252 121.3306 113.0311 111.6188 111.8647 103.5327 108.7417 107.5947 110.1412 112.7578 111.0195 105.0845 109.1494 108.4723 119.3344 117.2148 123.4505 119.3392 121.3401 119.3188 119.4615 120.5398 119.9987 111.2748 111.3102 110.2809 108.1991 107.7654 107.8711 119.9887 119.6456 120.3657 120.5572 119.4344 120.0084 111.6312 111.647 107.0914 112.4215 106.827 106.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 31 31 8 8 8 19 19 19 4 4 4 19 19 19 3 3 3 7 7 7 16 16 16 3 3 3 5 5 5 16 16 16 4 4 17 17 18 18 5 5 10 10 5 5 9 9 3 3 3 23 23 23 24 24 24 6 6 25 25 6 6 26 26 1 1 9 9 10 10 30 30 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 15 15 15 14 14 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 9 14 32 33 34 11 13 5 7 16 5 7 16 12 23 24 12 23 24 6 17 18 6 17 18 6 17 18 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 25 11 25 13 26 13 26 27 28 29 27 28 29 27 28 29 1 14 1 14 14 30 14 30 2 13 2 13 2 11 2 11 -0.056 179.994 63.4607 -63.3256 -179.9409 -0.0114 -179.9828 -177.3736 59.5467 -58.8412 -56.1724 -179.2522 62.36 179.908 -63.0623 58.8947 58.8039 175.8337 -62.2093 178.3034 56.1324 -59.1482 -61.1477 176.6813 61.4007 58.9203 -63.2507 -178.5313 -68.4984 175.2711 54.6481 170.3068 54.0764 -66.5466 50.4877 -65.7428 173.6342 -89.9945 90.0474 32.7343 -147.2237 146.8475 -33.1105 -179.9607 0.2344 -0.0035 -179.8084 179.9562 0.4585 -0.001 -179.4987 -60.864 59.9098 179.6006 177.4279 -61.7983 57.8925 61.2622 -177.9641 -58.2733 -179.9418 0.0085 -0.1498 179.8006 0.0005 -179.9019 179.5085 -0.3939 -0.0305 179.9408 -179.9803 -0.009 179.976 0.0045 -0.1223 179.9062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 179 204 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7412 LenP2D= 24320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.30D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00234 0.00326 0.00540 0.00600 0.00877 0.01326 0.01614 0.02091 0.02156 0.02159 0.02160 0.02164 0.02184 0.02193 0.02211 0.02223 0.02250 0.02319 0.04026 0.04233 0.04472 0.05207 0.05446 0.05535 0.05649 0.05674 0.05687 0.05694 0.06090 0.09034 0.09507 0.10139 0.10680 0.12021 0.12736 0.13031 0.15300 0.15923 0.15993 0.16000 0.16000 0.16000 0.16001 0.16008 0.16021 0.16039 0.16107 0.16451 0.16711 0.17830 0.19171 0.21728 0.22166 0.22772 0.23845 0.23958 0.24708 0.24856 0.25123 0.25203 0.28674 0.30230 0.30779 0.31412 0.33153 0.33719 0.33792 0.33990 0.34051 0.34141 0.34176 0.34194 0.34201 0.34249 0.34310 0.34372 0.34476 0.34684 0.34813 0.35217 0.35244 0.35760 0.37265 0.38865 0.41018 0.42883 0.43355 0.44384 0.45921 0.46792 0.47845 0.49457 0.52515 0.53374 0.54788 RFO step: Lambda=-2.28597419D-07. 1 2 3 0.00247830 0.00000377 0.00000000 0.00000306 0.00000014 0.00000014 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 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.67195 2.76222 2.64603 1.87852 2.80716 2.79681 1.94923 2.94371 2.91471 2.12161 2.87373 2.10059 2.08955 2.68989 2.67453 2.08733 2.08619 2.08908 2.90828 2.09030 2.11828 2.65714 2.07088 2.67540 2.07067 2.69247 2.09311 2.08691 2.08775 2.65371 2.06734 2.09221 2.09214 2.07857 2.05394 1.88799 2.03295 1.93072 1.92707 1.87992 1.93395 1.94225 1.94691 1.88000 1.88074 1.99160 1.88185 1.88095 1.91226 1.92927 1.86292 2.09593 2.11777 2.06943 1.94991 1.92568 1.91467 1.88198 1.88922 1.90124 1.92963 1.89802 1.96015 1.90397 1.91028 1.85982 2.09707 2.08252 2.10357 2.11871 2.08255 2.08192 2.20753 1.96879 2.10687 1.94185 1.92437 1.93502 1.88555 1.87986 1.89553 2.08921 2.12191 2.07207 2.09562 2.10247 2.08508 1.93661 1.93752 1.84269 1.91393 1.91625 1.91574 0.01006 -3.13391 1.06100 -1.07203 3.13614 0.00367 3.14085 -3.00473 1.14452 -0.94779 -0.78569 -2.91962 1.27125 3.01800 -1.17521 0.87877 0.79715 2.88713 -1.34208 3.01759 0.88908 -1.11593 -1.13969 3.01499 1.00998 0.92086 -1.20764 3.07053 -1.14870 3.04109 0.94641 3.04012 0.94673 -1.14796 0.98001 -1.11338 3.07512 -1.23217 1.89819 0.87952 -2.27330 2.92779 -0.22503 3.12890 -0.02064 -0.00177 3.13187 -3.12934 0.01351 0.00119 -3.13914 -1.08557 1.00616 3.10596 3.11122 -1.08023 1.01957 1.08251 -3.10894 -1.00914 3.13961 0.00058 0.00606 -3.13297 0.00062 -3.13926 3.14095 0.00107 -0.00089 -3.13812 3.13847 0.00125 -3.13903 -0.00183 0.00089 3.13810 0.00014 0.00014 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00005 0.00004 -0.00005 -0.00008 -0.00002 -0.00002 -0.00001 -0.00007 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 -0.00003 -0.00009 -0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00010 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00002 -0.00007 0.00001 0.00001 0.00004 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00026 0.00019 0.00012 0.00006 0.00017 0.00006 0.00026 -0.00001 -0.00015 -0.00046 -0.00006 -0.00006 -0.00004 -0.00011 -0.00006 -0.00003 -0.00002 -0.00017 -0.00006 -0.00007 -0.00018 0.00000 -0.00013 0.00004 0.00000 -0.00002 -0.00010 -0.00006 -0.00004 -0.00004 -0.00003 -0.00002 -0.00010 -0.00006 -0.00015 -0.00029 -0.00038 -0.00015 -0.00009 -0.00002 0.00015 -0.00011 -0.00005 0.00013 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0.00013 0.00005 0.00006 0.00002 0.00001 -0.00004 -0.00004 0.00009 0.00014 -0.00011 -0.00005 0.00002 0.00000 -0.00001 0.00011 0.00017 -0.00003 0.00014 -0.00002 0.00001 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00004 0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00005 0.00000 -0.00004 -0.00003 0.00001 -0.00032 -0.00022 0.00000 0.00002 -0.00019 0.00011 0.00008 -0.00006 -0.00019 -0.00003 0.00008 -0.00010 -0.00006 0.00016 0.00004 0.00004 -0.00009 0.00000 0.00002 -0.00001 0.00018 0.00002 -0.00008 -0.00017 0.00002 0.00002 0.00009 -0.00007 -0.00012 -0.00003 0.00005 0.00007 -0.00008 -0.00006 0.00014 0.00005 0.00002 -0.00007 -0.00008 -0.00004 0.00012 0.00009 0.00002 -0.00002 -0.00006 -0.00002 -0.00001 -0.00003 -0.00006 0.00009 0.00003 0.00000 -0.00003 -0.00003 -0.00008 -0.00022 0.00025 0.00001 0.00004 0.00103 0.00103 -0.00051 -0.00076 -0.00064 -0.00003 -0.00003 0.00024 0.00036 0.00024 -0.00001 0.00011 -0.00001 0.00081 0.00079 0.00076 0.00095 0.00093 0.00090 0.00040 0.00045 0.00051 0.00045 0.00051 0.00056 0.00043 0.00048 0.00054 -0.00048 -0.00040 -0.00039 -0.00055 -0.00047 -0.00046 -0.00046 -0.00038 -0.00036 0.00133 0.00161 0.00122 0.00150 0.00116 0.00144 0.00001 0.00008 -0.00026 -0.00020 -0.00009 -0.00006 0.00019 0.00022 0.00031 0.00030 0.00029 0.00036 0.00035 0.00034 0.00026 0.00025 0.00024 0.00015 0.00016 0.00008 0.00009 -0.00001 -0.00013 -0.00004 -0.00016 0.00004 0.00003 0.00003 0.00003 -0.00010 -0.00010 0.00002 0.00002 0.00036 0.00039 0.00008 0.00007 0.00008 0.00017 0.00005 0.00037 0.00016 -0.00018 -0.00032 -0.00008 -0.00006 0.00000 -0.00012 -0.00007 -0.00006 -0.00002 -0.00017 -0.00009 -0.00009 -0.00022 -0.00004 -0.00007 0.00001 -0.00003 -0.00001 -0.00009 -0.00004 -0.00009 -0.00004 -0.00007 -0.00005 -0.00009 -0.00039 -0.00037 -0.00029 -0.00036 -0.00034 0.00002 0.00006 0.00009 -0.00031 -0.00008 0.00021 -0.00034 -0.00008 -0.00011 0.00036 0.00015 0.00003 0.00007 -0.00007 0.00000 0.00026 -0.00006 -0.00023 -0.00010 0.00011 0.00003 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2.12144 2.87341 2.10051 2.08950 2.68988 2.67441 2.08726 2.08613 2.08907 2.90811 2.09021 2.11818 2.65693 2.07084 2.67534 2.07068 2.69245 2.09310 2.08682 2.08771 2.65362 2.06730 2.09214 2.09209 2.07848 2.05355 1.88762 2.03266 1.93036 1.92672 1.87994 1.93401 1.94234 1.94660 1.87992 1.88095 1.99126 1.88177 1.88085 1.91262 1.92942 1.86295 2.09601 2.11770 2.06943 1.95016 1.92563 1.91444 1.88189 1.88933 1.90127 1.92953 1.89780 1.96016 1.90411 1.91044 1.85983 2.09694 2.08259 2.10362 2.11884 2.08234 2.08201 2.20742 1.96875 2.10701 1.94167 1.92434 1.93515 1.88549 1.87980 1.89573 2.08907 2.12193 2.07218 2.09549 2.10261 2.08508 1.93653 1.93738 1.84252 1.91404 1.91642 1.91584 0.01232 -3.13174 1.05900 -1.07401 3.13421 0.00372 3.14090 -3.00530 1.14428 -0.94839 -0.78731 -2.92091 1.26960 3.02136 -1.17188 0.88199 0.80157 2.89152 -1.33780 3.01631 0.88762 -1.11733 -1.14107 3.01343 1.00848 0.91951 -1.20918 3.06906 -1.15199 3.03780 0.94327 3.03697 0.94358 -1.15095 0.97701 -1.11639 3.07227 -1.23041 1.89979 0.88122 -2.27177 2.92983 -0.22316 3.12861 -0.02109 -0.00191 3.13158 -3.12905 0.01390 0.00132 -3.13892 -1.08471 1.00681 3.10693 3.11232 -1.07935 1.02077 1.08343 -3.10824 -1.00811 3.13955 0.00061 0.00616 -3.13278 0.00060 -3.13935 3.14084 0.00089 -0.00073 -3.13795 3.13855 0.00133 -3.13912 -0.00192 0.00087 3.13807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000027 0.008196 0.002478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.523018e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 15 15 15 11 15 14 31 4 8 19 5 7 16 6 17 18 9 10 20 21 22 12 23 24 11 25 13 26 14 27 28 29 14 30 32 33 34 1.4139 1.4617 1.4002 0.9941 1.4855 1.48 1.0315 1.5577 1.5424 1.1227 1.5207 1.1116 1.1057 1.4234 1.4153 1.1046 1.104 1.1055 1.539 1.1061 1.1209 1.4061 1.0959 1.4158 1.0958 1.4248 1.1076 1.1043 1.1048 1.4043 1.094 1.1071 1.1071 1.0999 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 11 14 4 4 8 3 3 3 5 5 7 4 4 4 6 6 17 5 5 9 4 4 4 20 20 21 3 3 3 12 12 23 6 6 11 6 6 13 1 1 9 8 8 8 27 27 28 10 10 14 2 2 11 1 1 1 32 32 33 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 31 8 19 19 5 7 16 7 16 16 6 17 18 17 18 18 9 10 10 20 21 22 21 22 22 12 23 24 23 24 24 11 25 25 13 26 26 9 14 14 27 28 29 28 29 29 14 30 30 11 13 13 32 33 34 33 34 34 117.682 108.174 116.4796 110.6222 110.4127 107.7114 110.8071 111.2825 111.5497 107.7161 107.7586 114.1105 107.8219 107.7707 109.5644 110.5392 106.7376 120.0881 121.3392 118.5697 111.7216 110.3336 109.7027 107.8296 108.2445 108.9331 110.5595 108.7483 112.3081 109.0892 109.4511 106.5599 120.1532 119.3194 120.5259 121.393 119.3216 119.2853 126.4819 112.8033 120.7147 111.2599 110.2583 110.8683 108.0339 107.7083 108.6059 119.7028 121.5762 118.7209 120.0702 120.4627 119.4666 110.9594 111.0116 105.5784 109.6602 109.7929 109.7637 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 31 31 8 8 8 19 19 19 4 4 4 19 19 19 3 3 3 7 7 7 16 16 16 3 3 3 5 5 5 16 16 16 4 4 17 17 18 18 5 5 10 10 5 5 9 9 3 3 3 23 23 23 24 24 24 6 6 25 25 6 6 26 26 1 1 9 9 10 10 30 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 11 11 15 15 15 14 14 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 9 14 32 33 34 11 13 5 7 16 5 7 16 12 23 24 12 23 24 6 17 18 6 17 18 6 17 18 20 21 22 20 21 22 20 21 22 9 10 9 10 9 10 11 25 11 25 13 26 13 26 27 28 29 27 28 29 27 28 29 1 14 1 14 14 30 14 30 2 13 2 13 2 11 2 0.5766 -179.5601 60.7906 -61.4225 179.6876 0.2104 179.9575 -172.1585 65.5759 -54.3045 -45.0166 -167.2821 72.8375 172.9188 -67.3346 50.3498 45.6735 165.4201 -76.8955 172.895 50.9406 -63.9382 -65.2993 172.7463 57.8676 52.7616 -69.1928 175.9284 -65.8159 174.2419 54.2253 174.1858 54.2436 -65.773 56.1505 -63.7918 176.1917 -70.5982 108.7585 50.393 -130.2503 167.7499 -12.8933 179.2728 -1.1824 -0.1016 179.4431 -179.2981 0.7743 0.0682 -179.8594 -62.1988 57.6486 177.9584 178.2599 -61.8927 58.4171 62.0235 -178.1291 -57.8193 179.8866 0.0333 0.3474 -179.5059 0.0353 -179.8664 179.9629 0.0612 -0.0512 -179.8008 179.821 0.0713 -179.8533 -0.1047 0.0512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:12,7,15,8,10,13,5,9,4,6,14,11,3,2,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3/rA:34OONCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s1s9;s8;s10;s2s11s13;s1;s4;s5;s5;s3;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779634 0.000000 6.879895 7.831241 0.000000 5.607194 6.417113 1.465885 0.000000 4.881256 5.643106 2.454347 1.539618 0.000000 3.641418 4.133181 3.818249 2.551873 1.509931 0.000000 6.179673 6.394920 2.428264 1.528760 2.552061 3.078702 0.000000 7.763703 8.733151 1.453448 2.400413 3.755987 4.949247 2.828642 0.000000 2.381331 3.663852 4.612224 3.364462 2.500101 1.385643 4.091946 5.644445 0.000000 4.152035 3.655051 4.633688 3.364757 2.499954 1.385753 3.282197 5.689116 2.416027 0.000000 1.362366 2.394384 5.926461 4.592715 3.781771 2.399827 5.042980 6.885129 1.394805 2.789710 0.000000 9.094184 10.154157 2.435306 3.745186 4.887884 6.232357 4.212994 1.516623 6.939200 6.990770 8.240927 0.000000 3.664102 2.380997 5.943225 4.592995 3.781717 2.399969 4.411456 6.921855 2.789859 1.394791 2.416130 8.284442 0.000000 2.394319 1.362201 6.492072 5.097116 4.280955 2.771024 5.175915 7.445183 2.415874 2.415860 1.394825 8.840364 1.394963 0.000000 1.426202 4.204052 6.707445 5.612123 4.985518 4.082427 6.465024 7.538150 2.696943 4.958618 2.378161 8.761771 4.792829 3.674708 0.000000 5.137727 6.281034 2.105826 1.098290 2.152587 2.774890 2.148671 2.639694 3.140927 3.766474 4.318205 4.044589 4.792565 5.019765 4.988593 0.000000 4.885263 6.089330 2.674545 2.174255 1.099006 2.135293 3.495937 4.022348 2.626498 3.335305 3.992405 4.967536 4.490598 4.750982 4.717592 2.505197 0.000000 5.678384 6.087895 2.702025 2.177530 1.099175 2.137321 2.816367 4.069444 3.335649 2.630562 4.491568 5.020144 3.995938 4.753319 5.897472 3.068755 1.745121 0.000000 6.832176 8.084765 1.019631 2.047482 2.620372 4.033656 3.325110 2.038466 4.624225 5.050321 6.001446 2.630354 6.335631 6.737571 6.477799 2.409957 2.399549 2.955089 0.000000 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2.481676 3.852872 4.910884 6.296727 4.506820 1.538995 6.826101 7.323203 8.186684 0.000000 3.670910 2.434415 6.147020 4.808253 3.866786 2.468797 4.745151 7.320887 2.833804 1.415763 2.443465 8.618769 0.000000 2.364491 1.400221 6.590024 5.195124 4.369499 2.848846 5.321818 7.670590 2.460426 2.438573 1.424796 9.003103 1.404283 0.000000 1.461704 4.136419 6.797721 5.669886 5.323692 4.355610 6.406145 7.507890 2.933614 5.144755 2.460907 8.687886 4.898846 3.714531 0.000000 5.009640 6.321765 2.162827 1.122709 2.179775 2.761741 2.166983 2.783771 2.911172 3.955276 4.147958 4.166762 4.951989 5.033629 4.865171 0.000000 5.207582 6.233145 2.599422 2.173043 1.111586 2.163405 3.501945 3.976503 2.786269 3.332618 4.134838 4.812338 4.536893 4.859830 5.246993 2.544676 0.000000 5.932453 6.249835 2.703888 2.168101 1.105745 2.171443 2.760468 4.134164 3.458021 2.662321 4.617693 5.059380 4.072841 4.872110 6.325248 3.082643 1.779395 0.000000 6.915339 8.144451 1.031490 2.085658 2.550186 3.978884 3.386794 2.078294 4.550481 5.101708 5.953696 2.594175 6.399332 6.761584 6.688816 2.553661 2.234170 2.861576 0.000000 6.688999 7.303891 2.821083 2.204569 3.532376 4.106487 1.104567 2.843532 4.725487 4.660725 5.692495 4.301132 5.652150 6.108781 6.846593 2.496927 4.354048 3.801182 3.799249 0.000000 5.432467 5.647281 3.446847 2.186572 2.767468 2.762644 1.103963 4.109056 3.515348 3.012551 4.287390 5.569008 3.900955 4.459281 5.908239 2.526464 3.808549 3.045230 4.228287 1.784806 0.000000 6.928600 7.116399 2.699791 2.179644 2.851559 3.592374 1.105496 3.380249 4.679147 3.834806 5.689285 4.587383 5.032171 5.846563 7.316418 3.089275 3.801423 2.597810 3.596258 1.790747 1.798005 0.000000 8.172073 9.164217 2.113371 2.833927 4.248515 5.389129 2.797772 1.106140 6.004030 6.216322 7.227763 2.169221 7.418235 7.866635 8.029372 3.208082 4.635371 4.411474 2.968330 2.291346 3.845150 2.964370 0.000000 7.388460 8.861947 2.169428 2.770836 4.161091 5.203508 3.417200 1.120944 5.424751 6.332127 6.670303 2.184940 7.440242 7.590372 6.959657 2.561095 4.240552 4.706903 2.585894 3.026523 4.284690 4.006111 1.785177 0.000000 2.810033 4.622637 4.259034 3.178200 2.746267 2.180534 4.180624 5.179323 1.095860 3.433104 2.177922 6.341030 3.929638 3.455803 2.639943 2.568541 2.662632 3.802417 4.144367 4.792458 3.949109 4.990153 5.749183 4.872471 0.000000 5.308764 4.604081 4.839096 3.777635 2.764292 2.173164 3.616250 6.113742 3.434356 1.095751 3.902441 7.261933 2.173187 3.426719 6.222662 4.397906 3.614658 2.413330 5.163880 4.675652 3.120538 3.480289 6.136727 6.535027 4.339156 0.000000 8.952035 10.437616 2.775772 4.137600 4.985340 6.372355 5.096004 2.198075 6.777302 7.510759 8.160064 1.107626 8.791952 9.081179 8.463315 4.330675 4.639615 5.226854 2.460428 5.022800 6.098386 5.259910 3.100995 2.552094 6.173192 7.534888 0.000000 9.591020 10.674646 2.723280 4.163889 5.045329 6.508297 4.681742 2.182900 7.232862 7.395124 8.603503 1.104345 8.753537 9.293485 9.347088 4.725686 4.995068 4.950521 2.859063 4.594768 5.775203 4.497150 2.521564 3.105626 6.872042 7.174521 1.789907 0.000000 9.794796 11.166243 3.443681 4.694240 5.889817 7.213392 5.175527 2.190982 7.667799 8.239117 8.992706 1.104788 9.497332 9.837392 9.354888 4.880798 5.836756 6.076460 3.642382 4.754987 6.227438 5.298328 2.508353 2.517423 7.140348 8.194886 1.786565 1.794067 0.000000 4.519712 2.651455 6.994035 5.688668 4.754703 3.465607 5.436642 8.169087 3.927666 2.196187 3.429429 9.460175 1.093991 2.155301 5.842403 5.924366 5.470210 4.775301 7.295202 6.332339 4.551725 5.577722 8.176533 8.355540 5.023489 2.524720 9.690940 9.516572 10.337395 0.000000 2.114731 0.994068 8.252087 6.847491 6.145729 4.650571 7.000658 9.217320 3.842272 4.392285 2.441301 10.571307 3.242032 1.953734 3.508361 6.463573 6.502853 6.759544 8.377224 7.646632 6.096855 7.642811 9.444576 8.964933 4.552431 5.362484 10.586614 10.975330 11.343067 3.611345 0.000000 2.126059 4.660030 6.228166 5.121236 5.076155 4.279187 5.806151 6.768835 2.916272 5.200430 2.774243 7.987193 5.131328 4.082472 1.107148 4.192078 5.075105 6.133587 6.207905 6.102442 5.370919 6.797131 7.250591 6.127782 2.437444 6.236126 7.822898 8.713943 8.571410 6.117839 4.126777 0.000000 2.126677 4.667367 6.558916 5.583571 5.083794 4.283290 6.543910 7.352059 2.918456 5.206781 2.779522 8.398074 5.139137 4.090547 1.107111 4.842692 4.787713 6.075857 6.288471 7.062286 6.182724 7.391512 7.997967 6.855785 2.428209 6.242142 8.052108 9.031715 9.122679 6.125701 4.133362 1.810041 0.000000 2.051827 4.524780 7.856235 6.738123 6.422859 5.420010 7.428363 8.500902 4.005072 6.117319 3.342269 9.668935 5.711409 4.415232 1.099933 5.893102 6.331923 7.418677 7.739787 7.812945 6.890590 8.360462 9.016548 7.886225 3.734778 7.207720 9.420545 10.369348 10.289877 6.570473 3.714691 1.805649 1.805295 0.000000 1.1437883 0.2426726 0.2129975 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8256 NPrTT= 41413 LenC2= 7382 LenP2D= 24081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.16D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -672.608377239175 -672.697314453371 -0.088937214196 -672.909580322768 -0.212265869397 -672.922279253813 -0.012698931045 -672.942605328621 -0.020326074807 -672.943822285753 -0.001216957133 -672.943862456070 -0.000040170317 -672.943871471206 -0.000009015136 -672.943742537744 0.000128933462 -672.943742627997 -0.000000090252 -672.943742941730 -0.000000313734 -672.943743102630 -0.000000160900 -672.943743108834 -0.000000006204 -672.943743109013 -0.000000000179 -672.943743109059 -0.000000000047 -672.943743109070 -0.000000000010 -672.943743109 16 6.707056769380e+02 -3.563880262117e+03 1.222711421867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.27629776e-01 -1.52723530e+00 1.49963822e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041034877 -0.003316971 0.012490224 -0.024179272 0.014791758 0.007320498 -0.002296920 0.010938688 -0.001914532 -0.002208247 0.012495222 -0.005765631 -0.003152161 0.002828745 -0.004161906 0.031482229 -0.002355108 -0.011824716 -0.010710580 0.005379166 0.009132498 0.022440296 -0.002008111 -0.004822911 0.003629586 0.002883759 -0.000009763 -0.007274226 0.013565393 0.001053989 0.033364913 -0.008858779 -0.009614761 0.008550319 -0.004725399 -0.000975933 -0.001567231 0.009753427 0.000804391 0.006972980 0.007681288 -0.001759009 -0.009481984 -0.019725685 0.002793579 -0.008116546 -0.009030688 0.009850585 0.003067254 -0.007763257 -0.001849004 0.005928089 0.004395685 0.000190657 0.002288596 -0.007384368 -0.008876028 0.005949755 -0.001992724 0.002745180 -0.008682769 0.000666183 -0.001536718 0.003971584 0.002273855 -0.004856058 -0.007048892 0.005442931 0.001839055 -0.003115335 -0.008523884 0.013245343 -0.001025885 -0.005558460 -0.000210186 0.004374192 0.003091515 -0.001901956 0.001713551 -0.006314319 -0.004996087 -0.000081298 0.004176015 -0.003712640 0.005629206 -0.001827806 0.004664604 -0.006093187 0.002967571 0.001718533 -0.012514892 -0.013552347 0.003766615 0.008865551 0.000016494 0.001164714 0.006614509 0.000016248 -0.005917096 -0.006258309 -0.000426038 0.001924470 0.041034877 0.009467279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -672.967412660737 -672.967454645492 -0.000041984755 -672.967615396533 -0.000160751041 -672.967614344731 0.000001051802 -672.967615961664 -0.000001616933 -672.967615949560 0.000000012104 -672.967615985379 -0.000000035819 -672.967615986677 -0.000000001298 -672.967615986735 -0.000000000058 -672.967615986749 -0.000000000014 -672.967615986751 -0.000000000002 -672.967615987 11 6.695629697626e+02 -3.525733047864e+03 1.204371651726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326707. IVT= 126906 IEndB= 126906 NGot= 939524096 MDV= 781572930 LenX= 781572930 LenY= 781537145 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= 17766 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 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 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13228 0.85946 0.93619 0.90611 1.16499 0.96648 1.30844 0.39856 0.17418 0.48207 1.13230 0.85945 0.94792 0.89979 1.03181 1.13786 1.28654 0.29466 0.33655 0.50566 1.15939 0.83096 0.83290 0.78712 0.93081 1.16268 0.94299 0.12061 0.38595 0.14907 1.17443 0.81414 0.73494 0.54379 0.79508 0.89959 0.86847 -0.00078 0.16861 0.02827 1.17427 0.81409 0.72077 0.70823 0.86444 0.93323 0.87670 0.11974 0.26682 0.14430 1.17438 0.81398 0.75137 0.40420 0.89326 0.90354 0.78707 -0.14606 -0.30732 0.16674 1.17424 0.81430 0.72570 0.68640 0.92849 0.88406 0.89841 0.23510 0.17174 0.19408 1.17434 0.81433 0.73222 0.60689 0.84017 0.91966 0.86518 0.04847 0.19769 0.12567 1.17429 0.81400 0.74126 0.55931 0.89380 0.93300 0.81823 0.11925 0.18740 0.27690 1.17438 0.81407 0.74922 0.55656 0.90500 0.92352 0.78729 0.12553 0.15281 0.25812 1.17438 0.81396 0.76543 0.31477 0.89781 0.80457 0.85056 0.01853 -0.07528 0.21444 1.17425 0.81435 0.72463 0.68868 0.88018 0.92125 0.90490 0.16076 0.21978 0.21021 1.17434 0.81412 0.74888 0.53100 0.91402 0.92087 0.79545 0.06184 0.12634 0.23897 1.17439 0.81399 0.76893 0.33771 0.76717 0.94910 0.83371 0.01602 0.03167 0.18719 1.17435 0.81432 0.74866 0.68483 0.94051 0.72233 0.96932 0.19637 0.08217 0.19035 0.51587 0.29159 0.51264 0.29744 0.51174 0.25477 0.50778 0.25230 0.51319 0.27110 0.50926 0.25524 0.50785 0.27229 0.51748 0.26647 0.51325 0.31347 0.51512 0.24301 0.51615 0.24586 0.51066 0.28932 0.50872 0.25858 0.51002 0.27635 0.51135 0.24024 0.47302 0.14953 0.51152 0.26285 0.51159 0.26307 0.51284 0.24422 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.328746 -0.432551 -0.302501 -0.026550 -0.622599 0.558846 -0.712535 -0.324620 -0.517445 -0.446490 0.220837 -0.698981 -0.325827 0.120131 -0.523213 0.192545 0.189911 0.233485 0.239928 0.215709 0.235502 0.219853 0.216052 0.173281 0.241868 0.237992 0.200027 0.232694 0.213629 0.248410 0.377444 0.225636 0.225337 0.242942 0.00000 5.32710849e-01 -1.56327092e+00 1.25089025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3540 -3.9734 0.3179 4.2098 -97.4272 -81.0807 -93.5016 5.8749 -0.4032 -1.0077 -6.7573 9.5891 -2.8318 5.8749 -0.4032 -1.0077 -22.9054 -12.2903 4.2052 -35.1856 -51.2510 15.9913 -7.6324 -3.0326 -2.0182 9.3858 -5377.6138 -960.5975 -349.3031 139.0818 -22.4097 94.5280 19.8314 -47.9537 52.5926 -1042.0645 -945.2825 -240.2246 5.6325 -24.2797 13.3217 0 -672.967616 3.744E-9 4.775E-5 -5.0239157,7.1292573,-2.1053416,4.3678269,-0.2997811,-0.7492045 C01 [X(C12H19N1O2)] 0.5327108 -1.5632709 0.125089 @ -0.000190953 0.000011833 -0.000016697 -0.000000005 0.000015621 0.000002260 -0.000006155 0.000026100 -0.000058939 0.000061583 -0.000106113 0.000061982 -0.000123539 0.000028468 -0.000078676 0.000025750 0.000046664 0.000012023 -0.000011797 0.000049158 0.000032727 0.000027339 -0.000043265 0.000031007 -0.000066002 -0.000061143 0.000027444 0.000003617 -0.000051997 0.000020170 0.000172878 0.000170009 -0.000038904 -0.000011797 0.000047818 0.000032895 -0.000015342 -0.000009120 0.000007374 0.000020639 0.000010637 0.000001253 0.000135011 -0.000171047 0.000014672 0.000012694 0.000033560 -0.000031661 0.000018151 0.000023958 0.000014089 0.000001333 -0.000006988 0.000025226 -0.000017632 -0.000019837 0.000024354 -0.000025692 -0.000000074 -0.000002201 0.000020090 -0.000005146 0.000006942 0.000003547 -0.000019415 0.000001836 -0.000009536 -0.000024123 -0.000005603 0.000004930 0.000012602 -0.000026654 -0.000001170 0.000017903 -0.000014554 0.000008217 -0.000004408 -0.000001796 -0.000006251 0.000005835 0.000002233 -0.000008182 -0.000020057 0.000010758 -0.000013075 -0.000014183 -0.000012272 0.000022839 -0.000000038 0.000003802 0.000021303 -0.000009333 -0.000008052 -0.000027911 0.000017439 -0.000024540 -0.000030242 0.000022979 0.000000704 0.000005359 0.000025701 -0.000013203 190.13389999999993 AuxInfo=1/0/N:12,7,15,8,10,13,5,9,4,6,14,11,3,2,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3/rA:34OONCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s1s9;s8;s10;s2s11s13;s1;s4;s5;s5;s3;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000129647 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:12,7,15,8,10,13,5,9,4,6,14,11,3,2,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3/rA:34OONCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s1s9;s8;s10;s2s11s13;s1;s4;s5;s5;s3;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21259.inp" -scrdir="/scratch/" chk=000129647-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129647 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000253 0.000067 0.048964 0.017469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.141696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 978.8308340534 188 436 188 57 57 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 34 34 34 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 0 190.13389999999993 AuxInfo=1/0/N:12,7,15,8,10,13,5,9,4,6,14,11,3,2,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3/rA:34OONCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s1s9;s8;s10;s2s11s13;s1;s4;s5;s5;s3;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.675958 0.000000 6.911362 7.966576 0.000000 5.615839 6.551367 1.485482 0.000000 5.068564 5.769663 2.457878 1.557744 0.000000 3.791846 4.249025 3.840415 2.583507 1.520715 0.000000 6.119394 6.586055 2.492676 1.542401 2.563318 3.139776 0.000000 7.778844 9.000761 1.480010 2.521437 3.835682 5.078636 3.083504 0.000000 2.518032 3.735106 4.528575 3.258187 2.551296 1.423427 3.969056 5.582775 0.000000 4.213845 3.723628 4.844275 3.599808 2.560164 1.415298 3.645036 6.090902 2.440504 0.000000 1.413933 2.447432 5.886256 4.541628 3.843600 2.452346 4.984352 6.889480 1.406100 2.806695 0.000000 9.057966 10.360156 2.481677 3.852872 4.910884 6.296728 4.506821 1.538995 6.826101 7.323203 8.186685 0.000000 3.670909 2.434415 6.147019 4.808254 3.866786 2.468796 4.745151 7.320887 2.833803 1.415763 2.443464 8.618769 0.000000 2.364490 1.400222 6.590023 5.195124 4.369499 2.848846 5.321817 7.670590 2.460425 2.438573 1.424796 9.003103 1.404283 0.000000 1.461704 4.136419 6.797721 5.669886 5.323691 4.355609 6.406144 7.507890 2.933614 5.144755 2.460907 8.687886 4.898845 3.714531 0.000000 5.009640 6.321765 2.162827 1.122708 2.179774 2.761741 2.166983 2.783771 2.911172 3.955275 4.147958 4.166763 4.951989 5.033628 4.865171 0.000000 5.207581 6.233145 2.599423 2.173044 1.111587 2.163405 3.501946 3.976504 2.786269 3.332617 4.134837 4.812339 4.536893 4.859829 5.246992 2.544676 0.000000 5.932453 6.249835 2.703888 2.168101 1.105745 2.171443 2.760467 4.134165 3.458021 2.662320 4.617693 5.059381 4.072841 4.872109 6.325248 3.082642 1.779396 0.000000 6.915340 8.144451 1.031491 2.085658 2.550186 3.978884 3.386794 2.078294 4.550481 5.101707 5.953696 2.594175 6.399332 6.761584 6.688816 2.553661 2.234170 2.861576 0.000000 6.688999 7.303891 2.821083 2.204569 3.532376 4.106487 1.104567 2.843533 4.725487 4.660724 5.692495 4.301132 5.652149 6.108780 6.846592 2.496928 4.354049 3.801182 3.799250 0.000000 5.432468 5.647282 3.446847 2.186573 2.767468 2.762645 1.103962 4.109057 3.515349 3.012552 4.287390 5.569007 3.900955 4.459281 5.908240 2.526464 3.808549 3.045230 4.228287 1.784806 0.000000 6.928600 7.116399 2.699791 2.179645 2.851559 3.592375 1.105496 3.380250 4.679147 3.834806 5.689285 4.587383 5.032172 5.846563 7.316418 3.089275 3.801424 2.597811 3.596259 1.790746 1.798005 0.000000 8.172073 9.164217 2.113371 2.833926 4.248514 5.389129 2.797773 1.106139 6.004030 6.216322 7.227763 2.169221 7.418235 7.866634 8.029371 3.208082 4.635371 4.411474 2.968330 2.291346 3.845149 2.964369 0.000000 7.388460 8.861947 2.169429 2.770835 4.161091 5.203509 3.417200 1.120943 5.424751 6.332127 6.670304 2.184940 7.440242 7.590372 6.959657 2.561095 4.240552 4.706903 2.585894 3.026524 4.284690 4.006111 1.785177 0.000000 2.810033 4.622638 4.259034 3.178200 2.746266 2.180534 4.180623 5.179323 1.095860 3.433104 2.177923 6.341030 3.929638 3.455803 2.639943 2.568540 2.662632 3.802417 4.144367 4.792458 3.949109 4.990153 5.749182 4.872471 0.000000 5.308765 4.604081 4.839096 3.777635 2.764293 2.173164 3.616249 6.113742 3.434357 1.095751 3.902441 7.261933 2.173188 3.426719 6.222662 4.397906 3.614658 2.413330 5.163880 4.675652 3.120538 3.480290 6.136727 6.535027 4.339157 0.000000 8.952035 10.437616 2.775772 4.137600 4.985340 6.372356 5.096004 2.198075 6.777302 7.510758 8.160065 1.107626 8.791952 9.081178 8.463315 4.330675 4.639615 5.226855 2.460428 5.022801 6.098386 5.259910 3.100995 2.552093 6.173192 7.534888 0.000000 9.591020 10.674647 2.723281 4.163889 5.045330 6.508298 4.681742 2.182900 7.232863 7.395124 8.603504 1.104345 8.753537 9.293485 9.347089 4.725686 4.995069 4.950521 2.859063 4.594768 5.775203 4.497150 2.521564 3.105626 6.872042 7.174521 1.789907 0.000000 9.794797 11.166243 3.443682 4.694240 5.889817 7.213392 5.175528 2.190981 7.667800 8.239116 8.992707 1.104787 9.497332 9.837392 9.354889 4.880799 5.836756 6.076460 3.642383 4.754988 6.227438 5.298328 2.508353 2.517423 7.140348 8.194886 1.786564 1.794066 0.000000 4.519711 2.651455 6.994034 5.688668 4.754702 3.465607 5.436642 8.169087 3.927665 2.196187 3.429428 9.460175 1.093991 2.155300 5.842402 5.924365 5.470210 4.775301 7.295202 6.332338 4.551726 5.577723 8.176533 8.355540 5.023489 2.524720 9.690939 9.516572 10.337395 0.000000 2.114730 0.994068 8.252086 6.847491 6.145729 4.650571 7.000657 9.217320 3.842272 4.392285 2.441300 10.571307 3.242031 1.953734 3.508361 6.463572 6.502852 6.759544 8.377224 7.646631 6.096855 7.642812 9.444575 8.964933 4.552431 5.362484 10.586614 10.975330 11.343067 3.611345 0.000000 2.126060 4.660030 6.228165 5.121236 5.076155 4.279186 5.806151 6.768834 2.916272 5.200429 2.774243 7.987193 5.131328 4.082472 1.107148 4.192078 5.075104 6.133587 6.207905 6.102442 5.370919 6.797131 7.250590 6.127781 2.437444 6.236126 7.822898 8.713943 8.571410 6.117838 4.126777 0.000000 2.126678 4.667367 6.558916 5.583571 5.083794 4.283289 6.543910 7.352058 2.918456 5.206780 2.779522 8.398073 5.139136 4.090547 1.107111 4.842692 4.787712 6.075857 6.288471 7.062285 6.182724 7.391512 7.997966 6.855785 2.428209 6.242142 8.052108 9.031715 9.122679 6.125700 4.133361 1.810041 0.000000 2.051828 4.524780 7.856235 6.738123 6.422859 5.420010 7.428363 8.500902 4.005072 6.117319 3.342269 9.668935 5.711409 4.415233 1.099934 5.893102 6.331923 7.418678 7.739787 7.812945 6.890591 8.360462 9.016548 7.886225 3.734778 7.207721 9.420545 10.369348 10.289878 6.570473 3.714692 1.805649 1.805295 0.000000 C12H19NO2 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 0 190.13389999999993 AuxInfo=1/0/N:12,7,15,8,10,13,5,9,4,6,14,11,3,2,1/CRV:5.3,6.3,8.3,10.3,11.3,12.3/rA:34OONCCC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s3;s6;s6;s1s9;s8;s10;s2s11s13;s1;s4;s5;s5;s3;s7;s7;s7;s8;s8;s9;s10;s12;s12;s12;s13;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1437886 0.2426726 0.2129975 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= 8256 NPrTT= 41413 LenC2= 7382 LenP2D= 24081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.16D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 183 183 183 183 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -672.660481047509 -672.737391676022 -0.076910628512 -672.932049977293 -0.194658301271 -672.946683525121 -0.014633547828 -672.966102253024 -0.019418727902 -672.967508080779 -0.001405827755 -672.967568442637 -0.000060361858 -672.967580851579 -0.000012408942 -672.967582653594 -0.000001802016 -672.967614113845 -0.000031460251 -672.967614281205 -0.000000167360 -672.967614311618 -0.000000030413 -672.967614375504 -0.000000063885 -672.967614380372 -0.000000004868 -672.967614380545 -0.000000000173 -672.967614380570 -0.000000000025 -672.967614380586 -0.000000000016 -672.967614381 17 6.695630063873e+02 -3.525733111871e+03 1.204371657050e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327023. IVT= 127222 IEndB= 127222 NGot= 939524096 MDV= 781572614 LenX= 781572614 LenY= 781536829 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= 17766 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161209765. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 7.47D-15 1.00D-09 XBig12= 2.97D+02 8.52D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 7.47D-15 1.00D-09 XBig12= 1.13D+02 1.77D+00. 102 vectors produced by pass 2 Test12= 7.47D-15 1.00D-09 XBig12= 3.65D-01 7.96D-02. 102 vectors produced by pass 3 Test12= 7.47D-15 1.00D-09 XBig12= 1.48D-04 9.72D-04. 52 vectors produced by pass 4 Test12= 7.47D-15 1.00D-09 XBig12= 1.05D-08 8.10D-06. 4 vectors produced by pass 5 Test12= 7.47D-15 1.00D-09 XBig12= 3.37D-13 5.33D-08. 2 vectors produced by pass 6 Test12= 7.47D-15 1.00D-09 XBig12= 2.78D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 466 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.085 0.377 150.534 11.719 1.269 98.571 311.739 6.269 278.722 36.693 5.155 161.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1820.300S Wed Jul 5 08:20:40 2017 -18.80545 -18.78051 -13.97180 -9.96353 -9.96146 -9.95893 -9.92404 -9.91397 -9.90789 -9.90560 -9.89865 -9.89657 -9.89413 -9.88340 -9.87179 -0.98375 -0.95382 -0.81741 -0.77453 -0.71233 -0.68593 -0.67475 -0.64574 -0.63542 -0.60908 -0.55272 -0.54921 -0.52746 -0.50609 -0.49266 -0.46760 -0.43455 -0.42790 -0.42223 -0.41214 -0.40076 -0.39525 -0.39103 -0.37828 -0.37778 -0.35766 -0.34059 -0.33877 -0.32837 -0.32399 -0.31681 -0.30948 -0.30496 -0.29747 -0.29280 -0.29062 -0.28909 -0.28011 -0.26557 -0.20940 -0.17779 -0.16291 -0.02970 -0.01851 0.01915 0.07390 0.07832 0.08512 0.09711 0.10007 0.10182 0.10829 0.11821 0.12065 0.13640 0.13913 0.14460 0.15170 0.15483 0.15921 0.16083 0.16329 0.17159 0.17755 0.18185 0.18588 0.19056 0.19516 0.19933 0.21118 0.21881 0.22232 0.22324 0.23615 0.24190 0.25989 0.27172 0.27679 0.28416 0.28926 0.29765 0.30031 0.30604 0.31281 0.31830 0.33272 0.33573 0.35301 0.35813 0.36051 0.37829 0.38600 0.39079 0.39499 0.40086 0.40832 0.42061 0.42197 0.43508 0.44876 0.45787 0.46264 0.47271 0.50220 0.50748 0.52022 0.53391 0.53844 0.55805 0.58415 0.59879 0.62091 0.64546 0.66911 0.68736 0.70882 0.71408 0.73254 0.75130 0.77997 0.80774 0.82083 0.83797 0.85608 0.88693 0.91094 0.92494 0.93364 0.94886 0.96081 0.97028 0.99791 1.01729 1.02093 1.04163 1.04507 1.06310 1.07006 1.07182 1.08208 1.09162 1.11026 1.11876 1.13205 1.13960 1.15423 1.17742 1.20485 1.20526 1.22157 1.27962 1.30769 1.36220 1.38661 1.45709 1.53925 1.74204 1.78499 22.30408 22.50333 22.50884 22.54787 22.57590 22.59625 22.63547 22.65273 22.66519 22.68899 22.71380 22.79275 31.52867 41.53195 41.54946 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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.328709 -0.432551 -0.302548 -0.026398 -0.622717 0.558736 -0.712632 -0.324574 -0.517106 -0.446605 0.220770 -0.699011 -0.325815 0.120101 -0.523223 0.192500 0.189966 0.233531 0.239935 0.215713 0.235506 0.219865 0.216046 0.173270 0.241803 0.238014 0.200041 0.232701 0.213630 0.248411 0.377441 0.225624 0.225341 0.242945 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.328709 -0.055109 -0.062613 0.166102 -0.199219 0.558736 -0.041548 0.064742 -0.275304 -0.208592 0.220770 -0.052640 -0.077403 0.120101 0.170687 0.00000 -5.42956149e-01 1.56339263e+00 -6.25202136e-02 1.94085003e+02 3.77073934e-01 1.50533832e+02 1.17185813e+01 1.26862875e+00 9.85707018e+01 -4.0656 -0.0009 -0.0007 -0.0004 2.1354 10.5781 30.1660 35.8225 57.4367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1325 35.6651 57.3688 84.8663 88.6329 100.4278 142.2320 164.9691 184.8568 204.9460 228.1104 252.1223 261.5840 275.1803 306.8591 339.5218 354.5792 361.6545 437.1922 450.4834 475.3666 486.9583 507.7933 535.3005 551.7286 613.3826 661.5704 710.5106 726.7718 779.2165 811.9285 814.8090 833.1546 858.1454 884.5225 900.4842 924.3705 936.9681 962.9495 1009.9178 1052.3659 1061.7020 1094.6267 1116.3902 1116.9316 1125.4427 1144.5966 1153.1377 1158.5689 1182.4035 1188.0838 1212.9068 1223.7035 1254.9832 1268.1733 1284.0059 1311.0298 1323.6167 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