Gaussian 09 GINC-KIMIK2027 CBGUSER 000042370 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,9,10,11,8,15,16,12,13,14,6,7,5,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:38OO1NCCC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4;s1s2s4;s4;s5;s5;s5;s6;s6;;s12s14;s13s14;s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23939.inp" -scrdir="/scratch/" chk=000042370.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 000042370 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 5 7 7 4 30 31 6 7 8 9 10 11 12 13 18 19 20 21 22 23 24 25 26 27 28 29 15 32 16 33 15 16 17 34 35 36 37 38 1.431 1.369 1.2253 1.475 1.0193 1.0197 1.5307 1.5361 1.541 1.528 1.5272 1.5279 1.3755 1.3755 1.0967 1.0981 1.0967 1.0962 1.0967 1.0928 1.0961 1.0961 1.0948 1.0966 1.0963 1.0928 1.395 1.0853 1.3949 1.0829 1.3947 1.3949 1.4912 1.0869 1.087 1.0945 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 4 4 30 3 3 3 6 6 7 1 1 1 9 9 10 4 4 12 1 1 2 4 4 4 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 15 6 6 16 15 15 16 12 12 14 13 13 14 14 14 14 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 30 31 31 6 7 8 7 8 8 9 10 11 10 11 11 12 13 13 2 4 4 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 32 32 16 33 33 16 17 17 14 34 34 14 35 35 36 37 38 37 38 38 115.6446 110.6065 110.0156 105.9526 109.3483 106.8699 106.9946 110.7308 115.461 107.0373 108.5519 107.5288 108.5712 110.598 110.8946 110.5894 118.568 118.5797 122.8523 124.9873 110.0187 124.9894 112.3027 110.9966 111.9674 105.9085 108.2243 107.1183 110.9858 110.3914 114.6075 107.7982 107.1649 105.5346 110.732 110.7339 111.9013 106.3824 108.4514 108.444 110.4205 110.9062 114.6259 107.822 105.6524 107.0622 118.5725 122.5429 118.8811 118.5746 124.1627 117.2627 120.0048 120.0061 119.9891 119.9991 119.3144 120.6865 119.9966 119.3469 120.6564 110.0757 111.152 111.1445 108.6904 108.7008 106.9757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 7 7 7 5 5 30 30 30 31 31 31 3 3 7 7 8 8 3 3 6 6 8 8 3 3 3 6 6 6 7 7 7 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 4 4 13 13 4 4 12 12 6 6 32 32 6 6 33 33 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 7 7 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 9 10 11 2 4 6 7 8 6 7 8 12 13 12 13 12 13 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 36 37 38 36 37 38 60.0083 179.6888 -60.6302 -0.0046 -179.253 -66.0938 53.8084 168.1912 177.1963 -62.9015 51.4813 57.5016 -122.5099 -59.9994 119.989 178.1849 -1.8266 -179.7618 0.9898 -60.7525 119.9991 65.8843 -113.3641 -177.8194 -59.4756 60.1791 60.2274 178.5712 -61.7741 -63.5495 54.7943 174.449 44.4048 163.8674 -77.1519 -73.3392 46.1234 165.1041 163.5946 -76.9428 42.038 58.8283 -58.9299 179.9533 177.1975 59.4393 -61.6776 -59.5594 -177.3176 61.5655 -164.8225 -45.3626 76.0106 75.9993 -164.5408 -43.1676 -47.0719 72.3881 -166.2387 179.9865 0.6678 -0.0014 -179.3202 -179.984 0.0792 0.0039 -179.9329 0.0015 -179.9616 179.3457 -0.6175 -0.0066 -179.8767 179.9346 0.0645 -0.0042 179.9584 179.966 -0.0714 0.0068 179.8752 -179.9634 -0.095 -90.1092 30.3708 149.4029 89.8611 -149.659 -30.6269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 204 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9627 LenP2D= 31287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 6.36D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00262 0.00358 0.00366 0.00399 0.00407 0.00428 0.00880 0.01534 0.01652 0.01684 0.02153 0.02157 0.02158 0.02208 0.02275 0.02307 0.02388 0.02945 0.03226 0.04033 0.04539 0.05306 0.05405 0.05549 0.05575 0.05632 0.05698 0.05716 0.05767 0.05811 0.06080 0.06562 0.07157 0.07207 0.07286 0.08363 0.14882 0.15826 0.15891 0.15929 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16008 0.16066 0.16166 0.16221 0.16430 0.16887 0.17723 0.18932 0.22002 0.22845 0.23503 0.24619 0.25002 0.25659 0.25902 0.28470 0.28832 0.29251 0.29664 0.29897 0.30245 0.31995 0.33572 0.33869 0.34027 0.34044 0.34062 0.34079 0.34089 0.34105 0.34125 0.34133 0.34180 0.34202 0.34263 0.34306 0.34435 0.34726 0.35143 0.35171 0.35330 0.35509 0.35737 0.42389 0.42802 0.43777 0.44447 0.44518 0.46512 0.47276 0.48657 0.49605 0.55522 0.91359 RFO step: Lambda=-2.07525192D-07. 1 2 3 0.00185029 0.00000205 0.00000000 0.00000130 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 2.89867 2.61415 2.37391 2.79239 1.93946 1.94265 2.92275 2.97684 2.92039 2.91233 2.90548 2.91221 2.68351 2.67140 2.08095 2.08977 2.08363 2.08735 2.08942 2.08094 2.08519 2.08574 2.08801 2.08903 2.08700 2.08126 2.66491 2.07519 2.66965 2.06729 2.68073 2.67813 2.87090 2.07325 2.07350 2.09302 2.08715 2.08701 2.12401 1.97319 1.96192 1.92810 1.88882 1.93878 1.88647 1.86062 1.98644 1.90340 1.90618 1.77773 1.90029 1.95033 1.96964 1.94900 2.07523 2.14769 2.06017 2.18428 1.94087 2.15795 1.94885 1.91826 1.90641 1.88545 1.92492 1.87858 1.92907 1.90821 1.93845 1.88648 1.90343 1.89719 1.92925 1.93064 1.91873 1.89220 1.89681 1.89541 1.90759 1.92683 1.93952 1.88937 1.89635 1.90323 2.11267 2.09163 2.07874 2.10814 2.09690 2.07814 2.05357 2.11493 2.11457 2.11297 2.08629 2.08391 2.11874 2.08292 2.08153 1.93746 1.94753 1.94651 1.87139 1.87180 1.88559 1.10484 -3.11363 -1.05292 -0.06410 3.06391 -0.83705 1.19981 -2.99585 -3.03479 -0.99793 1.08959 1.13654 -1.98984 -0.95023 2.20658 -3.04930 0.10751 2.95708 -0.19784 -1.27203 1.85623 0.87969 -2.27524 3.13618 -1.05491 1.00242 1.03751 3.12960 -1.09625 -1.03730 1.05479 3.11212 0.96070 3.03522 -1.15444 -0.99264 1.08187 -3.10778 3.07686 -1.13181 0.96172 1.04045 -1.05553 3.13448 3.07333 0.97735 -1.11583 -0.98503 -3.08101 1.10900 -3.01799 -0.94166 1.17244 1.14570 -3.06116 -0.94706 -1.06869 1.00764 3.12174 -3.11450 0.04587 0.01264 -3.11017 3.11588 -0.02682 -0.01061 3.12987 -0.00239 -3.13933 3.12056 -0.01639 -0.00168 3.14129 3.14101 0.00080 -0.00986 3.12709 3.11567 -0.03056 0.01190 -3.13107 -3.11363 0.02658 -1.55595 0.53041 2.64104 1.56902 -2.62781 -0.51718 -0.00006 0.00003 -0.00001 -0.00008 -0.00002 -0.00003 -0.00014 -0.00004 0.00009 0.00001 0.00002 0.00000 0.00002 -0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00009 0.00001 -0.00006 0.00001 0.00002 -0.00003 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00011 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00005 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0.00000 0.00003 -0.00025 -0.00022 0.00013 0.00006 0.00012 0.00005 -0.00023 -0.00026 -0.00017 -0.00020 0.00017 0.00023 0.00011 0.00017 0.00114 0.00104 0.00119 0.00120 0.00110 0.00125 2.89832 2.61427 2.37387 2.79223 1.93941 1.94258 2.92229 2.97680 2.92073 2.91242 2.90561 2.91226 2.68355 2.67131 2.08094 2.08971 2.08362 2.08736 2.08933 2.08083 2.08513 2.08570 2.08800 2.08897 2.08698 2.08117 2.66473 2.07523 2.66953 2.06731 2.68076 2.67806 2.87076 2.07322 2.07348 2.09301 2.08711 2.08695 2.12377 1.97339 1.96187 1.92802 1.88912 1.93862 1.88645 1.86101 1.98636 1.90295 1.90622 1.77786 1.90049 1.95021 1.96963 1.94880 2.07505 2.14798 2.06007 2.18422 1.94085 2.15804 1.94888 1.91818 1.90622 1.88561 1.92502 1.87857 1.92889 1.90812 1.93849 1.88644 1.90342 1.89747 1.92910 1.93059 1.91876 1.89228 1.89687 1.89545 1.90741 1.92667 1.93959 1.88935 1.89659 1.90330 2.11276 2.09156 2.07872 2.10818 2.09676 2.07824 2.05353 2.11493 2.11461 2.11293 2.08634 2.08391 2.11878 2.08288 2.08153 1.93736 1.94758 1.94655 1.87133 1.87180 1.88565 1.10418 -3.11435 -1.05373 -0.06292 3.06572 -0.83442 1.20301 -2.99331 -3.03218 -0.99475 1.09212 1.13654 -1.99052 -0.95042 2.20570 -3.04916 0.10697 2.95805 -0.19627 -1.27054 1.85833 0.88106 -2.27326 3.13785 -1.05308 1.00408 1.03886 3.13111 -1.09492 -1.03610 1.05615 3.11331 0.96037 3.03467 -1.15467 -0.99308 1.08122 -3.10812 3.07681 -1.13208 0.96177 1.03994 -1.05601 3.13397 3.07288 0.97694 -1.11627 -0.98575 -3.08170 1.10828 -3.01715 -0.94106 1.17306 1.14635 -3.06075 -0.94663 -1.06770 1.00839 3.12251 -3.11486 0.04577 0.01293 -3.10963 3.11621 -0.02649 -0.01097 3.12952 -0.00238 -3.13930 3.12031 -0.01661 -0.00155 3.14135 3.14113 0.00085 -0.01009 3.12683 3.11550 -0.03076 0.01207 -3.13084 -3.11353 0.02675 -1.55481 0.53145 2.64222 1.57022 -2.62670 -0.51593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000023 0.006894 0.001850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.631006e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 4 4 4 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 17 17 17 5 7 7 4 30 31 6 7 8 9 10 11 12 13 18 19 20 21 22 23 24 25 26 27 28 29 15 32 16 33 15 16 17 34 35 36 37 38 1.5339 1.3833 1.2562 1.4777 1.0263 1.028 1.5467 1.5753 1.5454 1.5411 1.5375 1.5411 1.4201 1.4136 1.1012 1.1059 1.1026 1.1046 1.1057 1.1012 1.1034 1.1037 1.1049 1.1055 1.1044 1.1014 1.4102 1.0981 1.4127 1.094 1.4186 1.4172 1.5192 1.0971 1.0973 1.1076 1.1045 1.1044 -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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 5 4 4 30 3 3 3 6 6 7 1 1 1 9 9 10 4 4 12 1 1 2 4 4 4 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 5 5 5 27 27 28 6 6 15 6 6 16 15 15 16 12 12 14 13 13 14 14 14 14 36 36 37 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 7 30 31 31 6 7 8 7 8 8 9 10 11 10 11 11 12 13 13 2 4 4 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 15 32 32 16 33 33 16 17 17 14 34 34 14 35 35 36 37 38 37 38 38 121.6966 113.0554 112.41 110.472 108.2211 111.084 108.0868 106.6055 113.8146 109.0566 109.216 101.8567 108.8787 111.7459 112.8519 111.6697 118.902 123.0536 118.0389 125.1499 111.2039 123.6413 111.6611 109.908 109.2295 108.0284 110.2898 107.6348 110.5276 109.3323 111.0648 108.0871 109.0585 108.7012 110.5378 110.6176 109.9351 108.415 108.6793 108.5991 109.2969 110.3993 111.1265 108.2531 108.6529 109.0471 121.0468 119.8418 119.1027 120.7877 120.1433 119.0689 117.6609 121.1768 121.1558 121.0644 119.5356 119.3994 121.3947 119.3423 119.2629 111.0081 111.5853 111.5269 107.2228 107.2462 108.0361 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 7 7 7 5 5 30 30 30 31 31 31 3 3 7 7 8 8 3 3 6 6 8 8 3 3 3 6 6 6 7 7 7 1 1 1 10 10 10 11 11 11 1 1 1 9 9 9 11 11 11 1 1 1 9 9 9 10 10 10 4 4 13 13 4 4 12 12 6 6 32 32 6 6 33 33 16 16 17 17 15 15 17 17 15 15 15 16 16 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 7 7 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 9 10 11 2 4 6 7 8 6 7 8 12 13 12 13 12 13 1 2 1 2 1 2 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 32 15 32 16 33 16 33 14 34 14 34 14 35 14 35 12 34 12 34 13 35 13 35 36 37 38 36 37 63.3025 -178.398 -60.3281 -3.6728 175.5494 -47.9595 68.744 -171.6498 -173.8808 -57.1773 62.4288 65.1187 -114.0092 -54.4443 126.4278 -174.712 6.1601 169.4284 -11.3355 -72.8819 106.3542 50.4025 -130.3614 179.69 -60.4421 57.4343 59.4451 179.313 -62.8107 -59.4331 60.4348 178.3111 55.0443 173.9051 -66.1445 -56.8742 61.9867 -178.0629 176.2914 -64.8478 55.1026 59.6133 -60.4775 179.5924 176.0887 55.9979 -63.9322 -56.4382 -176.529 63.5409 -172.9182 -53.9533 67.1756 65.6435 -175.3917 -54.2627 -61.2314 57.7334 178.8624 -178.4477 2.6284 0.7241 -178.1998 178.527 -1.5369 -0.608 179.3281 -0.1367 -179.8705 178.795 -0.9388 -0.0965 179.9827 179.9667 0.0459 -0.565 179.1692 178.5148 -1.751 0.682 -179.3971 -178.398 1.5229 -89.1494 30.3901 151.3203 89.8982 -150.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,9,10,11,8,15,16,12,13,14,6,7,5,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:38OO1NCCC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4;s1s2s4;s4;s5;s5;s5;s6;s6;;s12s14;s13s14;s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302022 0.000000 3.632768 2.697850 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2.813080 2.964086 2.744043 4.497619 2.185045 2.751808 4.257411 5.397694 5.565090 4.047482 1.098145 3.429602 3.448362 2.168189 3.902418 4.726977 4.652846 4.883784 4.714845 5.947056 6.242397 5.039852 5.326608 6.109152 6.382273 5.062513 3.690641 3.564023 2.372053 3.722415 0.000000 3.972829 5.143542 3.795208 2.828512 5.383550 2.179066 3.992202 2.565677 6.422785 5.489708 5.973734 3.428830 1.093965 3.447737 3.905940 2.166632 4.724064 2.402907 3.650308 2.286706 6.307320 7.388918 6.646156 4.984076 5.366641 6.567833 6.978394 5.497872 6.224811 4.325728 4.569232 4.345966 0.000000 5.420567 5.211538 5.060387 4.727511 6.153451 3.451773 4.965058 6.025989 7.360686 6.843786 5.417701 2.172040 3.909219 2.178082 1.097116 3.424491 2.765306 6.205877 6.892258 6.242071 7.973810 8.069793 7.189398 6.245615 7.508649 7.571296 6.252668 4.622451 5.187880 4.460913 5.976372 2.485218 5.003006 0.000000 5.650179 6.751270 5.587952 4.773329 6.813018 3.444275 5.737122 4.975126 8.128618 6.766645 6.959221 3.901788 2.172308 2.175475 3.423947 1.097251 2.761087 4.753457 6.078666 4.689572 8.233673 8.971056 8.381442 5.939454 6.903693 7.711236 7.867192 6.145512 7.262752 5.742844 6.536870 4.999596 2.481915 4.336227 0.000000 7.445515 7.794937 6.758687 6.397443 8.423177 4.886781 7.186177 7.211135 9.764185 8.706712 8.002983 4.350034 4.356609 2.177433 3.087208 3.091170 1.107579 7.276206 8.260567 6.990971 10.159664 10.540933 9.778019 7.872355 9.158720 9.524507 8.845874 7.072400 8.027368 6.408699 7.784915 5.178679 5.176527 3.198342 3.202153 0.000000 6.928957 7.366551 7.005711 6.431985 7.627181 4.916705 6.839873 7.386878 9.041278 7.864929 6.974469 4.119740 4.618407 2.182305 2.729927 3.429882 1.104471 7.311970 8.411836 7.428555 9.578650 9.680644 9.109523 6.990666 8.486021 8.540362 7.678532 5.960768 7.067731 6.602953 7.998128 4.810873 5.556223 2.527237 3.752918 1.780727 0.000000 7.005698 7.864468 7.165332 6.443952 7.857869 4.912950 7.084218 7.055059 9.310625 7.841784 7.520821 4.614299 4.118786 2.181521 3.433048 2.724619 1.104400 6.848166 8.147108 6.938686 9.670555 10.005227 9.521441 6.885094 8.275335 8.597007 8.272340 6.507620 7.787179 6.995400 8.173158 5.557711 4.804078 3.760035 2.516794 1.780938 1.787423 0.000000 0.6905256 0.2915006 0.2542474 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= 206 206 206 207 208 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 9570 LenP2D= 30919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.10D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 206 206 206 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.829145433255 -749.905052029074 -0.075906595819 -750.162426366573 -0.257374337499 -748.986587944698 1.175838421875 -750.147609357034 -1.161021412336 -750.284328645163 -0.136719288130 -750.285105384043 -0.000776738879 -750.285477950751 -0.000372566708 -750.285521649576 -0.000043698824 -750.285525014024 -0.000003364449 -750.285247681110 0.000277332914 -750.285248309728 -0.000000628619 -750.285248062031 0.000000247697 -750.285248457238 -0.000000395207 -750.285248479931 -0.000000022692 -750.285248480179 -0.000000000248 -750.285248480309 -0.000000000131 -750.285248480355 -0.000000000046 -750.285248480 18 7.476979792018e+02 -4.308586235607e+03 1.530521454867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.32847714e-01 7.92387440e-01 3.57277953e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 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 1 1 1 1 1 1 0.022642556 -0.008751210 0.014525838 -0.018564965 -0.015695038 -0.032097267 0.009449405 -0.008644366 0.000257977 -0.005094693 -0.016085144 -0.003815778 -0.034282511 0.020133284 -0.014894377 -0.044385775 -0.029412629 0.013752979 0.028699946 0.006337846 0.028207043 -0.000076814 0.003551165 0.007502571 -0.018903888 -0.001047034 0.002584382 0.008508000 -0.001151203 0.006725314 -0.002835706 0.012826710 -0.013269783 0.010459589 0.010849896 -0.018631093 0.019688259 0.008797880 0.016748495 0.011149471 0.009813717 0.000550268 -0.003946485 -0.000924618 -0.011190969 0.000774071 -0.001912926 0.008017202 0.005127764 0.007744942 -0.000089703 0.000347601 0.004507320 0.001154549 -0.004408667 -0.003651650 -0.003371708 0.004723910 -0.002566837 -0.002374773 0.000090522 -0.001286245 0.007071827 -0.003627938 0.005487274 0.003066700 0.004251803 -0.001930796 -0.004430354 0.004994820 0.003550641 -0.002047696 -0.002122949 -0.002937670 0.005549584 -0.004361626 0.001227653 -0.002960177 -0.002716769 0.006385311 0.001798689 0.005750797 0.004133277 0.001259703 -0.000876213 -0.006416837 0.000678789 0.005086687 0.001920433 -0.009230714 -0.006147926 -0.007835512 0.002993828 -0.005704186 -0.002500382 -0.004864252 -0.006379283 -0.004286612 0.002901445 0.003650831 0.003728592 -0.004662803 0.004875165 0.002813606 0.004173212 0.008557090 -0.001482541 -0.001345410 0.002133412 0.002946455 -0.005413050 0.003474693 0.001763248 0.005169507 0.044385775 0.010772498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -750.311899248801 -750.311954184488 -0.000054935686 -750.311953734417 0.000000450071 -750.311954398879 -0.000000664462 -750.311954480095 -0.000000081216 -750.311954489677 -0.000000009582 -750.311954490326 -0.000000000649 -750.311954490350 -0.000000000024 -750.311954490349 0.000000000000 -750.311954490 9 7.464682142296e+02 -4.253356308550e+03 1.503801432105e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 939524096 MDV= 684473764 LenX= 684473764 LenY= 684428379 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 V V -18.793511 -18.752584 -13.969696 -10.015628 -9.973020 -9.953733 -9.912682 -9.911950 -9.900723 -9.900203 -9.900109 -9.899588 -9.891045 -9.888511 -9.885929 -9.885080 -9.882597 -0.994331 -0.920434 -0.814297 -0.771496 -0.738365 -0.703349 -0.672471 -0.663981 -0.626228 -0.625555 -0.618090 -0.584989 -0.545487 -0.539758 -0.509746 -0.469572 -0.454488 -0.439519 -0.422625 -0.412609 -0.407481 -0.403867 -0.399675 -0.393058 -0.381385 -0.371266 -0.370335 -0.368699 -0.358632 -0.345798 -0.344162 -0.334944 -0.328953 -0.326990 -0.324278 -0.321634 -0.308561 -0.306099 -0.304349 -0.296607 -0.288077 -0.280549 -0.249788 -0.222120 -0.221376 -0.204701 -0.179486 -0.045643 -0.035806 -0.023861 0.047330 0.067979 0.085668 0.090486 0.097332 0.103461 0.111388 0.114792 0.120315 0.121653 0.128650 0.137192 0.142578 0.149235 0.155586 0.158198 0.160507 0.162920 0.167960 0.169793 0.176212 0.179323 0.180201 0.182783 0.193860 0.198163 0.199096 0.203114 0.210631 0.211149 0.231010 0.236875 0.240641 0.250416 0.253310 0.262027 0.271395 0.276509 0.280601 0.288047 0.291514 0.303379 0.311725 0.321353 0.324623 0.328828 0.341593 0.350704 0.367804 0.368959 0.371444 0.374770 0.376227 0.382265 0.386406 0.401851 0.402994 0.415951 0.421546 0.426474 0.433323 0.441583 0.457425 0.461607 0.472064 0.483321 0.500850 0.501792 0.507986 0.515482 0.528027 0.529736 0.534738 0.563273 0.599160 0.613045 0.624151 0.638140 0.653260 0.673116 0.686654 0.722284 0.740922 0.754935 0.765345 0.810821 0.818407 0.836313 0.862797 0.879482 0.888626 0.895865 0.936533 0.947214 0.960871 0.965208 0.970032 0.999053 1.005728 1.013530 1.020908 1.030554 1.045403 1.069896 1.076239 1.085072 1.090652 1.113690 1.119262 1.128831 1.131292 1.139023 1.145255 1.182144 1.195537 1.200277 1.236258 1.237816 1.261233 1.271242 1.285702 1.341646 1.379967 1.434145 1.479011 1.513215 1.751806 1.828455 22.323854 22.473678 22.494111 22.565067 22.583315 22.617712 22.628462 22.629643 22.633019 22.644746 22.669003 22.713193 22.724324 22.797247 31.514243 41.564625 41.579598 29.115030 29.116702 22.048482 15.956002 15.962589 15.959081 15.956451 15.954771 15.954130 15.954628 15.954397 15.954673 15.956141 15.955565 15.955742 15.955674 15.955507 2.478043 2.782612 1.702555 1.532672 1.520050 1.585999 1.547694 1.564438 1.363018 1.347590 1.458745 1.644002 1.590170 1.499345 1.461065 1.281205 1.370443 1.377061 1.302453 1.438687 1.234112 1.651852 1.265863 1.419284 1.237133 1.213272 0.944082 1.246624 1.407046 1.137728 1.162450 1.222527 1.262462 1.255805 1.318040 1.155211 1.109500 1.411944 1.285750 1.486950 1.470371 1.962254 2.310828 1.153167 1.933584 1.701301 1.761552 2.005073 1.380496 1.769323 2.331634 1.252454 1.181581 1.360736 1.229756 1.114928 1.191012 1.173397 1.126516 1.167956 1.266452 1.529504 1.105669 1.221983 1.099693 1.140348 1.158474 1.141671 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1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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1.19203 1.04678 0.37949 0.42256 0.25715 1.15936 0.83103 0.83483 0.80497 1.08668 0.97346 1.00420 0.35750 0.25579 0.26439 1.17440 0.81379 0.72611 0.60710 0.85860 0.81560 0.87293 0.08297 0.02226 0.02110 1.17462 0.81393 0.75699 0.44313 0.77665 0.77749 0.90103 0.01294 0.01296 -0.00237 1.17440 0.81390 0.75428 0.40284 0.84663 0.81785 0.91463 -0.04064 0.05304 -0.23705 1.17471 0.81376 0.80519 0.30874 0.82382 0.77847 0.81194 0.08169 0.09333 0.09067 1.17423 0.81424 0.72458 0.71553 0.92658 0.92889 0.85944 0.23538 0.23629 0.14399 1.17423 0.81429 0.72494 0.69984 0.86384 0.91587 0.94018 0.14201 0.19162 0.24186 1.17424 0.81425 0.72708 0.69794 0.93074 0.90168 0.88232 0.22622 0.18936 0.16074 1.17422 0.81429 0.72453 0.70247 0.92029 0.91182 0.88922 0.20541 0.19687 0.17046 1.17436 0.81401 0.74998 0.55161 0.88533 0.81431 0.92100 0.13664 0.19859 0.14049 1.17437 0.81399 0.75085 0.57297 0.87056 0.81315 0.93317 0.09297 0.20178 0.19934 1.17443 0.81405 0.75810 0.39582 0.85784 0.80023 0.91128 -0.02567 0.08836 -0.21853 1.17439 0.81402 0.74976 0.56122 0.87346 0.81764 0.92113 0.11403 0.22475 0.16283 1.17439 0.81402 0.75016 0.55856 0.87857 0.81441 0.91858 0.18001 0.20916 0.10644 1.17420 0.81432 0.72359 0.72884 0.89108 0.90655 0.93274 0.17849 0.20866 0.25038 0.50887 0.25489 0.51115 0.27438 0.50875 0.25243 0.50926 0.27095 0.50870 0.28019 0.50704 0.22732 0.50910 0.25740 0.50962 0.26403 0.50885 0.28771 0.50874 0.28121 0.50851 0.26253 0.50743 0.23193 0.50099 0.21221 0.50185 0.22749 0.51529 0.23779 0.51823 0.23737 0.51658 0.25387 0.51655 0.25627 0.50683 0.25674 0.51014 0.26629 0.51020 0.26584 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N 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 H H H H H H -0.284660 -0.263473 -0.572193 0.005117 0.332638 0.500115 0.217686 -0.759151 -0.708674 -0.704556 -0.709585 -0.386309 -0.423150 0.444090 -0.413232 -0.404286 -0.808857 0.236244 0.214468 0.238820 0.219792 0.211112 0.265642 0.233498 0.226346 0.203438 0.210055 0.228964 0.260635 0.286803 0.270665 0.246925 0.244392 0.229549 0.227175 0.236422 0.223571 0.223963 0.00000 -1.87629427e-01 8.70888819e-01 3.05674899e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4769 2.2136 0.7769 2.3940 -93.3507 -102.7692 -100.2737 2.1824 -3.4015 -1.9945 5.4472 -3.9714 -1.4758 2.1824 -3.4015 -1.9945 24.3236 2.3693 0.1317 -16.6681 34.2338 9.4913 24.5771 -3.3825 -6.6050 3.7858 -4006.5266 -1477.6147 -764.7270 29.5548 31.4137 61.6423 60.2837 30.0024 31.1623 -910.4186 -819.9437 -361.8823 -6.9877 7.1460 4.2737 0 -750.3119545 6.897E-9 4.776E-5 4.0498378,-2.9526073,-1.0972305,1.6225871,-2.5289606,-1.4828478 C01 [X(C14H21N1O2)] -0.1876294 0.8708888 0.3056749 @ 0.000006544 0.000096600 0.000030923 0.000003853 0.000005408 0.000016062 -0.000052431 0.000053761 0.000032517 0.000184039 0.000091025 -0.000217314 0.000060541 -0.000092346 -0.000007211 -0.000064319 -0.000132324 0.000148828 -0.000039709 -0.000090292 -0.000013673 -0.000083137 -0.000002142 0.000134483 -0.000036423 -0.000027879 -0.000064145 -0.000013699 0.000043410 0.000031796 -0.000007172 0.000003393 -0.000078686 0.000084352 0.000053647 -0.000006986 0.000035138 0.000050636 -0.000053988 0.000055650 0.000014131 0.000041285 -0.000074707 -0.000058408 -0.000024406 -0.000040566 -0.000012378 -0.000022403 -0.000049038 -0.000006307 0.000011554 -0.000005126 0.000006711 -0.000011757 0.000014095 0.000013264 0.000001884 0.000009063 0.000015426 -0.000001903 0.000006392 0.000014610 0.000001421 0.000018452 -0.000002599 0.000000779 0.000010404 0.000012680 0.000028499 -0.000011220 -0.000010982 -0.000029757 -0.000004364 0.000010942 -0.000028462 0.000002896 0.000009627 -0.000014320 0.000007699 -0.000010863 0.000014081 -0.000008922 -0.000008311 0.000002128 0.000009902 0.000002882 0.000024711 -0.000004747 -0.000023204 0.000030420 0.000022106 0.000023548 0.000009929 -0.000013693 -0.000004744 0.000001938 -0.000015295 0.000003970 0.000010932 0.000001421 -0.000010364 0.000009266 -0.000011690 0.000004090 0.000002636 -0.000005096 -0.000006763 -0.000004059 0.000006236 -0.000013802 0.000006084 0.000002570 -0.000016051 -0.000013086 214.1552999999999 AuxInfo=1/0/N:17,9,10,11,8,15,16,12,13,14,6,7,5,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:38OO1NCCC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4;s1s2s4;s4;s5;s5;s5;s6;s6;;s12s14;s13s14;s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000042370 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,9,10,11,8,15,16,12,13,14,6,7,5,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:38OO1NCCC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4;s1s2s4;s4;s5;s5;s5;s6;s6;;s12s14;s13s14;s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24660.inp" -scrdir="/scratch/" chk=000042370-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 000042370 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 16 16 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000065 0.086326 0.028067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.482181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.7747301074 212 492 212 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,9,10,11,8,15,16,12,13,14,6,7,5,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:38OO1NCCC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4;s1s2s4;s4;s5;s5;s5;s6;s6;;s12s14;s13s14;s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.343648 0.000000 3.722587 2.832436 0.000000 2.443666 2.500433 1.477671 0.000000 1.533911 2.926701 5.058909 3.910819 0.000000 3.012180 3.394849 2.450490 1.546654 4.381143 0.000000 1.383348 1.256218 2.517888 1.575278 2.548795 2.503238 0.000000 2.837759 3.593199 2.447387 1.545404 4.312704 2.590491 2.541549 0.000000 2.506812 3.084760 5.431230 4.545319 1.541140 5.403739 3.102549 4.794795 0.000000 2.384526 4.366293 6.102540 4.768461 1.537513 5.032282 3.718790 4.818678 2.548497 0.000000 2.501507 3.083160 5.462463 4.459570 1.541078 4.583384 3.070283 5.271990 2.568017 2.547294 0.000000 3.603921 3.447882 3.051296 2.555721 4.667691 1.420050 2.973409 3.899623 5.747298 5.483430 4.389463 0.000000 3.796298 4.711919 3.529048 2.602995 5.155315 1.413647 3.669890 2.953864 6.299497 5.429665 5.473748 2.429449 0.000000 5.272471 5.806714 5.051085 4.420255 6.279114 2.874578 5.095380 5.269345 7.615332 6.594173 5.984965 2.462841 2.467829 0.000000 4.709829 4.773040 4.344955 3.865744 5.632565 2.463909 4.302239 5.053246 6.868047 6.244233 5.152550 1.410212 2.812186 1.418580 0.000000 4.856730 5.751196 4.692605 3.896323 6.040533 2.457362 4.808384 4.365571 7.334801 6.194844 6.099420 2.804596 1.412719 1.417207 2.426411 0.000000 6.673597 7.225510 6.512046 5.938861 7.553905 4.393524 6.567653 6.749881 8.953181 7.751383 7.113957 3.858590 3.862281 1.519216 2.559634 2.558187 0.000000 2.523519 3.987898 3.421499 2.203907 3.902156 2.866168 2.792249 1.101191 4.544299 4.080224 4.988742 4.185936 2.932871 5.263745 5.204359 4.262257 6.688679 0.000000 3.142286 3.594611 2.698337 2.185193 4.442260 3.536954 2.775939 1.105861 4.556596 5.044607 5.542581 4.725621 4.050503 6.315526 5.980012 5.463074 7.811513 1.785866 0.000000 3.875785 4.495731 2.662097 2.174037 5.376005 2.855899 3.502871 1.102609 5.897154 5.802159 6.268446 4.215061 2.873160 5.251244 5.223892 4.217649 6.666370 1.808438 1.782544 0.000000 2.715183 3.555474 5.462707 4.570283 2.188391 5.596098 3.357913 4.465485 1.104578 2.781267 3.521958 6.184000 6.370634 7.987146 7.361160 7.517724 9.374946 4.167079 4.062758 5.541426 0.000000 3.465505 4.025333 6.507614 5.618710 2.173895 6.383662 4.144776 5.870254 1.105671 2.804093 2.850275 6.626471 7.245822 8.413037 7.658861 8.198826 9.678434 5.544491 5.630776 6.971952 1.789116 0.000000 2.812892 2.456217 4.998534 4.381384 2.192639 5.353784 2.890768 4.847152 1.101186 3.508796 2.798435 5.568307 6.433586 7.675566 6.771938 7.498089 9.044578 4.844733 4.527539 5.924354 1.796402 1.793291 0.000000 2.601661 4.713088 6.155011 4.740763 2.184464 4.667432 3.920410 4.853695 3.506596 1.103433 2.775064 5.074066 4.864648 5.822517 5.630583 5.439829 6.877395 4.042687 5.307159 5.726861 3.780590 3.823878 4.351284 0.000000 2.610734 4.717913 6.142338 4.804075 2.185696 5.250263 3.943544 4.503197 2.774542 1.103724 3.506833 5.950283 5.524300 7.030921 6.793110 6.421842 8.244837 3.667151 4.614227 5.452844 2.549630 3.129357 3.784938 1.790314 0.000000 3.379542 5.102698 7.094165 5.806759 2.177905 6.058004 4.638952 5.896710 2.828001 1.104929 2.823322 6.382374 6.475650 7.459711 7.074427 7.156305 8.528799 5.167219 6.054096 6.894701 3.169814 2.632482 3.836692 1.794266 1.793601 0.000000 3.460308 4.030321 6.537672 5.546740 2.173232 5.669994 4.121835 6.283205 2.856190 2.795811 1.105466 5.430027 6.500962 6.891140 6.085099 7.053957 7.913876 5.928167 6.491734 7.301885 3.864872 2.694196 3.194159 3.122057 3.816382 2.619578 0.000000 2.697716 3.539397 5.499750 4.410368 2.186569 4.159717 3.293588 5.288021 3.520270 2.784377 1.104394 3.844878 4.897338 5.107315 4.370917 5.316270 6.137892 4.945505 5.767436 6.182020 4.352943 3.863286 3.796533 2.555057 3.784484 3.172255 1.790679 0.000000 2.816251 2.461514 5.043806 4.303987 2.193492 4.535410 2.866052 5.331441 2.793216 3.508728 1.101358 4.161360 5.638564 6.069586 5.031139 6.304647 7.235515 5.274909 5.529935 6.306410 3.798332 3.175444 2.571612 3.788492 4.353426 3.830247 1.792721 1.796265 0.000000 4.129485 2.843605 1.026317 2.103490 5.335759 2.603218 2.833734 3.370709 5.768645 6.488921 5.451766 2.691114 3.817132 4.830634 3.919639 4.762709 6.217733 4.253102 3.683689 3.584783 5.977162 6.790899 5.231213 6.492094 6.686373 7.427425 6.514530 5.433214 4.889943 0.000000 3.960022 2.809472 1.028006 2.097267 5.176477 3.372751 2.735805 2.699700 5.250290 6.295851 5.707207 3.971449 4.437472 6.059082 5.310372 5.667563 7.528808 3.716948 2.512021 3.012947 5.184601 6.320842 4.713006 6.519206 6.252130 7.240923 6.727011 5.932423 5.227958 1.687642 0.000000 3.620286 2.813080 2.964086 2.744043 4.497618 2.185045 2.751808 4.257411 5.397694 5.565090 4.047482 1.098146 3.429603 3.448363 2.168190 3.902418 4.726977 4.652847 4.883784 4.714845 5.947055 6.242396 5.039852 5.326608 6.109152 6.382272 5.062512 3.690641 3.564023 2.372053 3.722414 0.000000 3.972829 5.143541 3.795208 2.828512 5.383550 2.179067 3.992202 2.565676 6.422785 5.489708 5.973733 3.428829 1.093965 3.447738 3.905940 2.166633 4.724064 2.402907 3.650308 2.286706 6.307319 7.388917 6.646156 4.984075 5.366641 6.567833 6.978394 5.497872 6.224811 4.325728 4.569231 4.345966 0.000000 5.420567 5.211538 5.060387 4.727511 6.153451 3.451773 4.965058 6.025989 7.360686 6.843786 5.417701 2.172040 3.909219 2.178082 1.097116 3.424490 2.765306 6.205878 6.892258 6.242071 7.973809 8.069792 7.189399 6.245614 7.508649 7.571296 6.252668 4.622451 5.187879 4.460913 5.976371 2.485219 5.003006 0.000000 5.650180 6.751270 5.587953 4.773330 6.813018 3.444276 5.737123 4.975126 8.128619 6.766645 6.959220 3.901788 2.172308 2.175475 3.423947 1.097251 2.761087 4.753458 6.078666 4.689572 8.233673 8.971056 8.381443 5.939454 6.903693 7.711236 7.867192 6.145513 7.262752 5.742844 6.536870 4.999597 2.481916 4.336227 0.000000 7.445515 7.794936 6.758687 6.397443 8.423178 4.886781 7.186177 7.211135 9.764185 8.706712 8.002983 4.350034 4.356609 2.177432 3.087207 3.091170 1.107579 7.276207 8.260566 6.990971 10.159663 10.540933 9.778019 7.872355 9.158720 9.524507 8.845874 7.072400 8.027368 6.408698 7.784914 5.178679 5.176527 3.198341 3.202153 0.000000 6.928957 7.366551 7.005711 6.431985 7.627181 4.916705 6.839873 7.386878 9.041278 7.864929 6.974469 4.119740 4.618407 2.182305 2.729926 3.429882 1.104471 7.311970 8.411835 7.428555 9.578649 9.680644 9.109523 6.990666 8.486021 8.540362 7.678532 5.960768 7.067731 6.602953 7.998128 4.810873 5.556223 2.527237 3.752918 1.780727 0.000000 7.005698 7.864468 7.165332 6.443952 7.857869 4.912951 7.084219 7.055059 9.310626 7.841785 7.520821 4.614299 4.118787 2.181521 3.433047 2.724619 1.104399 6.848167 8.147108 6.938687 9.670555 10.005227 9.521442 6.885094 8.275335 8.597007 8.272340 6.507621 7.787180 6.995400 8.173157 5.557712 4.804079 3.760035 2.516794 1.780938 1.787423 0.000000 C14H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,9,10,11,8,15,16,12,13,14,6,7,5,4,3,2,1/E:(2,3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.1/rA:38OO1NCCC3C3CCCCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s4;s1s2s4;s4;s5;s5;s5;s6;s6;;s12s14;s13s14;s14;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s3;s3;s12;s13;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6905256 0.2915006 0.2542473 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= 10440 NPrTT= 52423 LenC2= 9570 LenP2D= 30919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.10D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -749.875673099901 -749.908706359199 -0.033033259298 -750.147524881143 -0.238818521944 -749.142769586481 1.004755294661 -750.212033260713 -1.069263674231 -750.310145941277 -0.098112680565 -750.311741232670 -0.001595291393 -750.312006012843 -0.000264780173 -750.312043051738 -0.000037038894 -750.312045465032 -0.000002413294 -750.311930273148 0.000115191884 -750.311930552750 -0.000000279603 -750.311930464721 0.000000088029 -750.311930765148 -0.000000300427 -750.311930784612 -0.000000019464 -750.311930785233 -0.000000000621 -750.311930785362 -0.000000000128 -750.311930785326 0.000000000036 -750.311930785 18 7.464683793969e+02 -4.253356733029e+03 1.503801692739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882381. IVT= 156358 IEndB= 156358 NGot= 939524096 MDV= 684473408 LenX= 684473408 LenY= 684428023 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737108. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 2.39D+02 6.47D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 9.40D+01 2.64D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 1.44D-01 3.29D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 3.69D-05 9.58D-04. 58 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 3.73D-09 4.57D-06. 3 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 1.84D-13 3.83D-08. 2 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 2.19D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 519 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.637 19.600 149.322 -3.709 4.117 150.869 286.632 46.252 243.354 -20.586 6.009 307.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2831.500S 2017-05-15T01:17:56.000+02:00 -18.79352 -18.75257 -13.96969 -10.01562 -9.97302 -9.95373 -9.91268 -9.91195 -9.90072 -9.90019 -9.90011 -9.89959 -9.89105 -9.88851 -9.88593 -9.88508 -9.88260 -0.99433 -0.92043 -0.81429 -0.77150 -0.73836 -0.70335 -0.67247 -0.66398 -0.62622 -0.62555 -0.61809 -0.58499 -0.54549 -0.53976 -0.50974 -0.46957 -0.45449 -0.43951 -0.42262 -0.41261 -0.40748 -0.40387 -0.39967 -0.39306 -0.38138 -0.37126 -0.37034 -0.36870 -0.35863 -0.34580 -0.34416 -0.33494 -0.32895 -0.32699 -0.32428 -0.32163 -0.30856 -0.30610 -0.30435 -0.29661 -0.28808 -0.28055 -0.24979 -0.22212 -0.22137 -0.20470 -0.17948 -0.04564 -0.03581 -0.02386 0.04733 0.06799 0.08567 0.09049 0.09734 0.10346 0.11139 0.11480 0.12031 0.12166 0.12864 0.13720 0.14258 0.14923 0.15560 0.15820 0.16051 0.16292 0.16796 0.16979 0.17621 0.17933 0.18020 0.18279 0.19386 0.19817 0.19911 0.20312 0.21064 0.21116 0.23103 0.23689 0.24064 0.25042 0.25331 0.26202 0.27141 0.27651 0.28061 0.28806 0.29152 0.30341 0.31174 0.32136 0.32465 0.32885 0.34158 0.35071 0.36782 0.36898 0.37146 0.37478 0.37623 0.38227 0.38641 0.40185 0.40300 0.41596 0.42163 0.42648 0.43332 0.44161 0.45745 0.46161 0.47206 0.48331 0.50087 0.50179 0.50799 0.51548 0.52802 0.52974 0.53478 0.56324 0.59916 0.61305 0.62416 0.63814 0.65325 0.67311 0.68667 0.72230 0.74092 0.75496 0.76533 0.81083 0.81843 0.83633 0.86281 0.87948 0.88862 0.89587 0.93655 0.94722 0.96087 0.96522 0.97004 0.99905 1.00574 1.01353 1.02092 1.03056 1.04540 1.06991 1.07624 1.08507 1.09067 1.11369 1.11925 1.12884 1.13130 1.13902 1.14526 1.18214 1.19554 1.20028 1.23627 1.23781 1.26124 1.27124 1.28571 1.34165 1.37998 1.43417 1.47902 1.51321 1.75180 1.82846 22.32386 22.47369 22.49412 22.56507 22.58332 22.61771 22.62847 22.62964 22.63302 22.64475 22.66901 22.71320 22.72433 22.79725 31.51425 41.56463 41.57960 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N 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 H H H H H H -0.284712 -0.263512 -0.572190 0.005168 0.332698 0.499899 0.217825 -0.759156 -0.708614 -0.704515 -0.709626 -0.386253 -0.423122 0.444143 -0.413243 -0.404311 -0.808892 0.236262 0.214466 0.238830 0.219786 0.211102 0.265616 0.233470 0.226348 0.203425 0.210056 0.228957 0.260630 0.286805 0.270649 0.246882 0.244399 0.229574 0.227177 0.236429 0.223579 0.223972 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 O O N C C C C C C C C C C C C C C -0.284712 -0.263512 -0.014736 0.005168 0.332698 0.499899 0.217825 -0.069598 -0.012109 -0.041272 -0.009984 -0.139370 -0.178723 0.444143 -0.183669 -0.177135 -0.124912 0.00000 2.00493394e-01 -8.40302439e-01 3.75390765e-01 1.89637458e+02 1.96000729e+01 1.49321687e+02 -3.70903563e+00 4.11742357e+00 1.50868551e+02 -13.4119 -8.1413 -0.0007 -0.0005 0.0002 3.1161 11.4581 24.5360 27.8892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6005 23.7926 27.7053 34.8913 85.9205 104.3987 124.9966 145.6585 164.4357 172.7575 199.9416 227.3495 233.3714 239.8968 254.2296 283.2510 291.6064 310.7067 321.9285 334.5070 351.4968 375.2138 403.3178 407.3408 425.6273 432.5998 470.9684 475.3102 549.1862 594.2744 637.7305 675.1430 701.9654 712.5287 737.6424 746.3759 796.0109 808.4367 827.8514 845.5586 850.5502 917.3272 922.6160 939.8581 954.9285 956.7960 975.0693 987.4305 1009.7899 1026.9854 1029.2177 1034.6807 1047.5045 1072.7462 1122.9816 1140.0983 1154.1222 1194.2275 1200.2009 1210.4209 1226.8207 1256.9530 1270.6031 1305.9298 1315.0927 1366.1471 1375.1747 1378.1683 1380.3208 1398.1118 1401.0476 1406.0916 1444.2777 1466.6979 1466.9853 1469.2574 1471.2313 1472.8639 1473.9318 1479.0067 1481.5182 1501.9172 1508.1775 1582.2303 1600.3440 1624.8397 1646.2138 2974.6659 2989.3173 2990.1968 2994.9169 2995.2369 3055.5008 3080.5745 3083.2836 3084.0071 3085.2045 3094.8264 3099.5137 3104.5269 3112.4053 3116.6418 3118.5123 3121.0913 3130.6521 3160.5122 3431.3866 3556.8946 3.3907 2.3383 1.2486 3.3364 4.2599 3.5289 3.7946 3.5818 1.0831 1.4322 2.3216 1.0705 2.2708 1.1176 2.9098 2.9221 1.2146 2.9644 3.3189 2.8106 2.9770 3.2272 2.8424 2.8889 2.8188 2.9230 2.8889 3.3531 3.0490 3.9448 6.8297 2.4800 2.5377 6.2716 2.6894 4.3341 5.0652 3.5802 1.9667 2.4484 1.2505 1.5859 1.6256 2.0998 1.2041 1.3607 1.3801 1.4074 2.8424 1.6444 1.4365 1.4194 1.5605 2.9571 1.6087 2.3464 2.3073 2.5912 1.1608 3.2841 2.7014 3.0296 3.1409 2.1184 1.3376 5.6294 1.2275 1.2272 1.2205 1.2248 1.2170 3.0466 1.0467 1.0549 1.0552 1.0690 1.0641 1.0876 1.0562 1.0522 1.0494 1.0571 2.5539 6.1428 8.8409 5.9808 1.1168 1.0384 1.0363 1.0356 1.0367 1.0367 1.0952 1.0991 1.0997 1.0991 1.0972 1.0991 1.1003 1.0873 1.1001 1.0993 1.0894 1.1011 1.0960 1.0939 1.0457 1.0955 0.0002 0.0008 0.0006 0.0024 0.0185 0.0227 0.0349 0.0448 0.0173 0.0252 0.0547 0.0326 0.0729 0.0379 0.1108 0.1381 0.0609 0.1686 0.2027 0.1853 0.2167 0.2677 0.2724 0.2824 0.3009 0.3223 0.3775 0.4463 0.5418 0.8208 1.6365 0.6660 0.7367 1.8760 0.8622 1.4226 1.8910 1.3786 0.7941 1.0314 0.5330 0.7863 0.8153 1.0928 0.6469 0.7339 0.7731 0.8085 1.7076 1.0218 0.8965 0.8953 1.0088 2.0050 1.1953 1.7970 1.8108 2.1773 0.9852 2.8349 2.3955 2.8202 2.9876 2.1286 1.3630 6.1902 1.3676 1.3733 1.3701 1.4106 1.4074 3.5488 1.2864 1.3371 1.3379 1.3596 1.3571 1.3902 1.3520 1.3561 1.3571 1.4049 3.4226 9.0606 13.3406 9.3032 1.7832 5.4136 5.4559 5.4554 5.4785 5.4800 6.0246 6.1457 6.1597 6.1593 6.1532 6.2026 6.2282 6.1742 6.2790 6.2916 6.2419 6.3196 6.3289 6.4379 7.2544 8.1661 0.5011 0.7315 0.4926 0.0980 2.1715 2.6167 0.3211 1.0107 3.9288 28.9996 19.4043 0.2844 6.7922 0.4322 3.3601 1.9280 0.4273 9.6623 15.4291 9.6938 5.6743 6.2108 0.1607 1.9326 1.3568 0.4704 4.0440 10.2665 12.6274 4.7431 0.2798 89.8128 164.3119 4.3341 53.2245 18.1231 3.2007 2.9481 35.7739 0.4101 0.7933 0.6744 0.9843 2.2492 0.2350 1.1193 0.2375 0.3004 9.0703 2.8931 0.1308 0.3896 24.4033 355.8476 66.8565 49.2554 62.3686 4.4594 4.3624 4.9526 0.4082 25.1657 13.1381 27.3017 1.5139 1.2960 42.8225 19.2555 39.1105 9.9648 22.0863 4.1010 0.5760 2.1671 8.9830 20.4439 10.2577 14.5649 11.6040 3.5175 10.8415 28.5210 29.1935 5.2837 119.5550 10.6991 67.4630 39.3998 21.9790 10.7723 27.3418 23.0826 22.4358 8.8302 17.7291 16.5587 31.6369 60.4461 30.3238 10.5994 5.9363 15.0309 21.3289 17.2938 19.1425 10.9002 2.8302 0.1750 8 8 7 6 6 6 6 6 6 6 6 6 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