Gaussian 09 GINC-KIMIK2069 CBGUSER 000149415 EM64L-G09RevD.01 30-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 210.1665999999999 0 1 AuxInfo=1/0/N:8,5,4,17,15,16,13,14,10,11,6,7,12,9,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1/rA:34O1N4C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;;s6s9;s7s9;s9;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4692.inp" -scrdir="/scratch/" chk=000149415.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149415 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R35 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 2 3 4 5 6 7 8 18 19 20 21 22 10 23 11 24 25 26 27 10 11 12 28 29 13 14 15 30 16 31 17 32 17 33 34 1.3978 1.4542 1.5248 1.5247 1.3949 1.3949 1.5131 1.0962 1.0943 1.094 1.0924 1.094 1.3949 1.0861 1.395 1.0859 1.0955 1.0942 1.0944 1.3949 1.3949 1.4467 1.0876 1.0874 1.3948 1.395 1.395 1.0874 1.3948 1.0875 1.3949 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 6 2 2 2 8 8 18 2 2 2 20 20 21 3 3 10 3 3 11 4 4 4 25 25 26 10 10 11 6 6 9 7 7 9 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 6 7 7 8 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 25 26 27 26 27 27 11 12 12 9 28 28 9 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 112.2892 105.4221 105.4344 112.6132 112.6074 107.9471 120.007 119.9986 119.9944 109.228 106.6644 108.3747 110.762 112.2556 109.371 107.2742 108.8718 107.6917 111.5558 110.5064 110.7851 119.9971 121.5579 118.4449 120.0082 122.4342 117.5576 109.3442 112.4518 112.7251 106.7796 107.2179 108.0234 119.9911 120.0036 120.0054 120.0118 119.0628 120.9254 119.9975 119.0871 120.9154 120.0233 119.9773 119.9993 119.9964 120.9514 119.0522 120.0033 120.9506 119.0461 120.0068 120.0028 119.9904 120.0028 120.0121 119.9852 119.9913 120.0044 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 7 7 2 2 6 6 2 2 2 18 18 18 19 19 19 3 3 23 23 3 3 24 24 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 7 6 7 6 7 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 25 26 27 25 26 27 25 26 27 9 28 9 28 9 29 9 29 6 28 6 28 7 29 7 29 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -178.8278 1.1807 62.3511 -117.6403 -59.995 120.0136 -63.8976 55.8575 173.5195 58.8623 178.6173 -63.7207 -176.2031 -56.4481 61.2139 67.8218 -171.3198 -51.1426 -54.9429 65.9156 -173.9072 -179.8809 -59.0225 61.1547 -179.9961 -0.0845 -0.0046 179.9069 -179.9942 0.0905 0.0144 -179.9009 174.9076 -66.6597 55.754 57.7121 176.1449 -61.4414 -64.8633 53.5694 175.9831 -0.0051 179.9843 -179.9194 0.07 -0.0144 -179.9861 179.905 -0.0667 0.0051 -179.9841 -179.9514 0.0595 0.0046 179.9758 179.9611 -0.0677 -90.11 90.0006 89.9335 -89.9558 -179.9034 0.0784 -0.014 179.9677 179.9176 -0.0795 0.0283 -179.9689 -0.0047 179.999 -179.9868 0.0169 -0.0237 179.9987 179.9735 -0.0041 0.0093 -179.9954 -179.9945 0.0008 0.0049 -179.9903 179.9825 -0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 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= 9316 NPrTT= 47379 LenC2= 8312 LenP2D= 27462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.30D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00239 0.00473 0.00659 0.00936 0.01706 0.01938 0.01963 0.02132 0.02140 0.02147 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02158 0.02160 0.02162 0.02165 0.02201 0.02252 0.04056 0.04512 0.04928 0.05517 0.05606 0.05819 0.06133 0.07645 0.08198 0.08777 0.10947 0.11578 0.14299 0.15485 0.15780 0.15991 0.15995 0.15999 0.16000 0.16002 0.16020 0.16059 0.16155 0.16226 0.16520 0.16769 0.17699 0.19044 0.20725 0.21968 0.22029 0.22064 0.22535 0.23181 0.23876 0.24874 0.24954 0.26063 0.27048 0.30942 0.31267 0.32419 0.34014 0.34161 0.34313 0.34355 0.34459 0.34512 0.34650 0.34795 0.35073 0.35102 0.35105 0.35198 0.35259 0.35273 0.35276 0.35335 0.35473 0.39540 0.40248 0.42162 0.42293 0.42476 0.43044 0.45577 0.46456 0.46474 0.46486 0.46510 0.46574 0.46781 0.49890 RFO step: Lambda=-1.60220435D-07. 1 2 0.00100666 0.00000093 0.00000082 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.69157 2.89461 2.94077 2.88693 2.66619 2.65266 2.88723 2.08423 2.09063 2.07662 2.08802 2.07823 2.66593 2.07092 2.66385 2.06951 2.08738 2.08594 2.08454 2.68890 2.68769 2.81920 2.07024 2.07027 2.68822 2.68827 2.66673 2.07141 2.66650 2.07105 2.67263 2.07085 2.67252 2.07073 2.07025 1.95073 1.90425 1.88638 1.91777 1.89937 1.90461 2.13251 2.03614 2.11449 1.93611 1.81102 1.90013 1.93399 1.96412 1.91210 1.86455 1.95491 1.85460 1.93362 1.91357 1.93944 2.07867 2.12254 2.08193 2.08049 2.03302 2.16962 1.91499 1.95596 1.88864 1.89194 1.90789 1.90404 2.05857 2.11069 2.11392 2.11596 2.07928 2.08745 2.11818 2.07927 2.08527 2.11312 2.10919 2.06088 2.11177 2.08762 2.08329 2.11174 2.08694 2.08406 2.09943 2.08888 2.09483 2.09957 2.08861 2.09497 2.08298 2.09996 2.10024 -3.13903 -0.00777 1.02747 -2.12446 -1.05701 2.07424 -1.00206 1.07544 3.11066 1.14228 -3.06340 -1.02819 -3.05963 -0.98213 1.05309 1.08367 -3.07928 -0.95840 -1.03808 1.08216 -3.08014 -3.13074 -1.01050 1.11038 3.13153 0.00078 0.00073 -3.13002 -3.13455 0.01786 -0.00317 -3.13395 2.95720 -1.22331 0.87682 0.95530 3.05797 -1.12508 -1.19234 0.91033 3.01046 0.00128 -3.10636 3.13229 0.02465 0.00368 -3.10504 3.13355 0.02484 -0.00080 3.10669 3.14086 -0.03484 -0.00171 3.10689 3.13982 -0.03476 -0.58080 2.56282 2.56085 -0.57871 -3.14011 -0.03274 -0.00049 3.10688 3.13854 -0.03530 -0.00109 3.10826 0.00154 3.13221 -3.10591 0.02475 0.00163 3.13353 -3.10777 0.02413 -0.00100 3.14025 -3.13163 0.00963 -0.00057 3.14137 -3.13243 0.00950 0.00003 -0.00016 0.00008 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00003 0.00003 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00013 -0.00024 0.00010 -0.00001 -0.00003 -0.00004 -0.00013 -0.00002 0.00005 0.00002 0.00005 0.00000 0.00003 0.00002 0.00003 -0.00012 0.00006 0.00001 0.00007 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00005 -0.00001 -0.00004 -0.00004 0.00005 -0.00001 -0.00004 -0.00009 0.00011 0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00008 -0.00001 0.00010 0.00001 0.00005 -0.00002 -0.00003 0.00000 0.00034 -0.00035 0.00013 0.00009 -0.00012 -0.00004 -0.00022 0.00014 0.00004 -0.00001 -0.00003 -0.00006 -0.00001 0.00006 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00006 -0.00002 0.00004 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00058 0.00045 0.00057 0.00043 0.00060 0.00047 -0.00043 -0.00049 -0.00045 -0.00040 -0.00046 -0.00042 -0.00042 -0.00048 -0.00044 0.00007 0.00004 0.00001 0.00006 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00002 0.00015 0.00016 0.00029 0.00000 0.00008 -0.00013 -0.00005 -0.00152 -0.00142 -0.00126 -0.00139 -0.00128 -0.00113 -0.00142 -0.00132 -0.00116 -0.00009 0.00000 -0.00021 -0.00012 0.00004 -0.00005 -0.00005 -0.00013 -0.00001 -0.00010 0.00005 -0.00004 0.00003 0.00011 -0.00003 0.00006 -0.00051 -0.00051 -0.00045 -0.00044 0.00002 0.00001 0.00001 0.00001 0.00005 0.00007 0.00005 0.00008 -0.00006 -0.00017 -0.00006 -0.00017 -0.00007 -0.00015 -0.00010 -0.00018 0.00004 0.00004 0.00015 0.00015 0.00002 0.00002 0.00010 0.00010 0.00036 -0.00049 0.00033 0.00003 0.00007 0.00002 0.00012 0.00001 0.00000 0.00001 -0.00006 -0.00002 -0.00005 -0.00001 0.00003 -0.00007 -0.00004 -0.00004 0.00008 0.00011 0.00000 -0.00001 0.00000 0.00000 0.00008 0.00006 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00035 -0.00029 0.00000 0.00041 0.00015 -0.00015 0.00021 -0.00006 -0.00002 -0.00016 -0.00023 0.00010 0.00022 0.00006 -0.00001 0.00011 0.00017 -0.00001 -0.00018 -0.00007 0.00008 -0.00017 0.00009 0.00000 0.00002 -0.00001 0.00015 0.00019 -0.00033 -0.00001 -0.00021 0.00019 -0.00005 -0.00001 0.00006 -0.00002 0.00017 -0.00015 0.00006 0.00013 -0.00019 -0.00008 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-0.00278 -0.00246 -0.00216 -0.00003 0.00014 -0.00018 -0.00001 -0.00020 -0.00028 0.00009 0.00000 0.00001 -0.00015 -0.00006 -0.00023 0.00011 0.00020 0.00018 0.00027 -0.00075 -0.00076 -0.00083 -0.00083 0.00002 0.00002 0.00002 0.00003 0.00007 0.00008 0.00006 0.00007 -0.00009 -0.00027 -0.00008 -0.00027 -0.00009 -0.00026 -0.00009 -0.00026 0.00006 0.00012 0.00025 0.00030 0.00002 -0.00003 0.00019 0.00014 2.69181 2.89388 2.94121 2.88695 2.66623 2.65265 2.88722 2.08422 2.09067 2.07665 2.08801 2.07821 2.66592 2.07093 2.66391 2.06933 2.08740 2.08592 2.08469 2.68898 2.68769 2.81919 2.07024 2.07028 2.68826 2.68831 2.66674 2.07143 2.66650 2.07105 2.67266 2.07085 2.67252 2.07074 2.07028 1.95081 1.90389 1.88610 1.91782 1.89977 1.90472 2.13232 2.03640 2.11442 1.93605 1.81076 1.90001 1.93410 1.96432 1.91220 1.86452 1.95503 1.85470 1.93360 1.91349 1.93937 2.07879 2.12235 2.08199 2.08049 2.03338 2.16925 1.91527 1.95625 1.88819 1.89189 1.90747 1.90437 2.05856 2.11067 2.11395 2.11588 2.07944 2.08737 2.11822 2.07940 2.08510 2.11301 2.10923 2.06095 2.11177 2.08742 2.08349 2.11167 2.08683 2.08424 2.09935 2.08900 2.09479 2.09957 2.08871 2.09487 2.08307 2.09996 2.10016 -3.13902 -0.00735 1.02785 -2.12366 -1.05704 2.07464 -1.00277 1.07468 3.10983 1.14146 -3.06428 -1.02913 -3.05986 -0.98242 1.05273 1.08451 -3.07842 -0.95748 -1.03740 1.08286 -3.07939 -3.13043 -1.01017 1.11077 3.13191 0.00130 0.00067 -3.12993 -3.13478 0.01737 -0.00300 -3.13403 2.95448 -1.22571 0.87471 0.95287 3.05587 -1.12690 -1.19512 0.90787 3.00830 0.00125 -3.10623 3.13211 0.02464 0.00348 -3.10532 3.13364 0.02484 -0.00079 3.10654 3.14079 -0.03507 -0.00160 3.10709 3.14000 -0.03449 -0.58156 2.56206 2.56002 -0.57954 -3.14009 -0.03272 -0.00047 3.10690 3.13861 -0.03523 -0.00102 3.10833 0.00146 3.13193 -3.10599 0.02448 0.00154 3.13327 -3.10786 0.02387 -0.00094 3.14037 -3.13138 0.00993 -0.00054 3.14133 -3.13224 0.00964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000020 0.007144 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.663833e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 2 3 4 5 6 7 8 18 19 20 21 22 10 23 11 24 25 26 27 10 11 12 28 29 13 14 15 30 16 31 17 32 17 33 34 1.4243 1.5318 1.5562 1.5277 1.4109 1.4037 1.5279 1.1029 1.1063 1.0989 1.1049 1.0997 1.4107 1.0959 1.4097 1.0951 1.1046 1.1038 1.1031 1.4229 1.4223 1.4919 1.0955 1.0955 1.4225 1.4226 1.4112 1.0961 1.411 1.096 1.4143 1.0958 1.4142 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 1 1 1 3 3 4 2 2 6 2 2 2 8 8 18 2 2 2 20 20 21 3 3 10 3 3 11 4 4 4 25 25 26 10 10 11 6 6 9 7 7 9 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 2 2 2 2 2 2 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 5 4 5 5 6 7 7 8 18 19 18 19 19 20 21 22 21 22 22 10 23 23 11 24 24 25 26 27 26 27 27 11 12 12 9 28 28 9 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 111.7689 109.1056 108.0814 109.8802 108.8261 109.1262 122.1837 116.662 121.1515 110.931 103.7638 108.8694 110.8097 112.5359 109.5553 106.8311 112.0079 106.2609 110.7882 109.6397 111.1217 119.0989 121.6125 119.2858 119.2034 116.4834 124.31 109.7208 112.0684 108.211 108.3999 109.3143 109.0934 117.9476 120.9334 121.1189 121.2355 119.1339 119.6023 121.3628 119.1334 119.4773 121.0726 120.8477 118.0795 120.9957 119.6117 119.3639 120.994 119.5727 119.4077 120.2883 119.6839 120.0248 120.2964 119.6685 120.0327 119.3459 120.3191 120.335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 5 5 1 1 1 3 3 3 5 5 5 1 1 1 3 3 3 4 4 4 2 2 7 7 2 2 6 6 2 2 2 18 18 18 19 19 19 3 3 23 23 3 3 24 24 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 7 6 7 6 7 8 18 19 8 18 19 8 18 19 20 21 22 20 21 22 20 21 22 10 23 10 23 11 24 11 24 25 26 27 25 26 27 25 26 27 9 28 9 28 9 29 9 29 6 28 6 28 7 29 7 29 13 14 13 14 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -179.8531 -0.4453 58.8695 -121.7227 -60.5624 118.8453 -57.4138 61.6184 178.2277 65.4477 -175.5201 -58.9108 -175.3039 -56.2717 60.3376 62.0895 -176.4297 -54.9121 -59.4773 62.0034 -176.4789 -179.3781 -57.8973 63.6203 179.4236 0.0445 0.0421 -179.337 -179.5962 1.0235 -0.1819 -179.5622 169.4352 -70.0908 50.238 54.7349 175.209 -64.4623 -68.316 52.1581 172.4868 0.0734 -177.9814 179.4672 1.4124 0.2108 -177.9054 179.5392 1.423 -0.0456 178.0002 179.9579 -1.9963 -0.0981 178.0118 179.8985 -1.9917 -33.2775 146.8387 146.7261 -33.1578 -179.9153 -1.8761 -0.0283 178.0109 179.8251 -2.0228 -0.0622 178.09 0.0884 179.4623 -177.9556 1.4183 0.0932 179.5379 -178.062 1.3827 -0.0574 179.9232 -179.4291 0.5515 -0.0324 179.987 -179.4751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:8,5,4,17,15,16,13,14,10,11,6,7,12,9,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1/rA:34O1N4C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;;s6s9;s7s9;s9;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.397807 0.000000 2.368636 1.454188 0.000000 2.326485 1.524818 2.478895 0.000000 2.326564 1.524683 2.478699 2.466270 0.000000 3.667204 2.467611 1.394857 3.059307 3.039029 0.000000 2.683254 2.467548 1.394906 3.537596 3.554809 2.415937 0.000000 2.810352 2.476729 2.920248 1.513098 3.807275 3.583410 3.525645 0.000000 4.946320 4.244172 2.789984 5.031417 5.031245 2.416215 2.416042 4.996109 0.000000 4.782774 3.746628 2.415962 4.352385 4.338143 1.394895 2.789579 4.588695 1.394944 0.000000 4.077725 3.746767 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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 1.13271 0.85906 0.96508 0.97676 1.20524 1.29220 0.80346 0.46839 0.52560 0.22024 1.15948 0.83062 0.83958 0.81746 0.99423 1.00042 0.98300 0.17121 0.18303 0.13527 1.17434 0.81386 0.76345 0.32861 0.80333 0.83484 0.95781 -0.21559 0.21548 -0.14375 1.17440 0.81402 0.74513 0.59321 0.91953 0.80485 0.89347 0.19058 0.05098 0.12948 1.17436 0.81408 0.74680 0.67213 0.94890 0.80042 0.91337 0.22189 0.12614 0.16399 1.17431 0.81400 0.75091 0.50933 0.93746 0.77794 0.93206 0.09345 0.24350 0.11665 1.17436 0.81395 0.75441 0.54007 0.93339 0.73742 0.95753 0.05755 0.21061 0.20545 1.17417 0.81433 0.72541 0.68217 0.92805 0.87133 0.94130 0.19817 0.14858 0.21977 1.17429 0.81378 0.75777 0.41695 0.93318 0.77193 0.93280 -0.12990 0.22503 -0.18664 1.17435 0.81394 0.75002 0.55378 0.92437 0.77043 0.94020 0.08053 0.24092 0.16807 1.17436 0.81394 0.75176 0.54729 0.93065 0.76278 0.93876 0.06761 0.24869 0.13955 1.17428 0.81378 0.75658 0.40636 0.92879 0.93267 0.78045 -0.14235 -0.17313 0.22696 1.17436 0.81398 0.75326 0.52848 0.93115 0.93452 0.76664 0.08264 0.17227 0.24313 1.17436 0.81398 0.75325 0.52918 0.92799 0.93777 0.76643 0.06183 0.19300 0.24259 1.17438 0.81411 0.75640 0.50632 0.92803 0.94153 0.75457 0.00437 0.10537 0.24079 1.17438 0.81411 0.75642 0.50614 0.93047 0.93918 0.75451 0.02632 0.08322 0.24073 1.17438 0.81414 0.75530 0.52031 0.94606 0.91926 0.76040 0.14399 -0.03016 0.24231 0.51392 0.23876 0.52133 0.28854 0.51100 0.22428 0.51858 0.28882 0.51024 0.23028 0.52030 0.24480 0.50725 0.17847 0.51268 0.27265 0.51377 0.25962 0.50482 0.21913 0.51832 0.22806 0.51785 0.22492 0.51907 0.23023 0.51896 0.22989 0.52064 0.24608 0.52059 0.24608 0.52051 0.24502 -1.8334 0.1942 -3.8496 4.2683 -98.8668 -95.0605 -102.6407 0.8541 -16.9656 1.8553 -0.0108 3.7955 -3.7847 0.8541 -16.9656 1.8553 -102.7191 -6.1607 1.3236 -17.0415 2.9315 -66.9699 -9.7112 -0.8099 1.5111 9.0395 -5891.9677 -703.9681 -446.1955 2.0743 -260.3775 -24.5439 -8.7000 1.4710 3.0453 -1046.5428 -1253.4705 -220.6737 23.1269 3.9873 4.6969 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 0 210.1665999999999 AuxInfo=1/0/N:8,5,4,17,15,16,13,14,10,11,6,7,12,9,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1/rA:34O1N4C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;;s6s9;s7s9;s9;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424318 0.000000 2.448105 1.531764 0.000000 2.429276 1.556191 2.527690 0.000000 2.390234 1.527697 2.488057 2.512665 0.000000 3.773449 2.576649 1.410889 3.109745 3.086584 0.000000 2.690766 2.499288 1.403728 3.589795 3.530136 2.451551 0.000000 2.893907 2.540645 3.046746 1.527859 3.872815 3.711550 3.672121 0.000000 5.033267 4.365372 2.834793 5.134271 5.082072 2.469155 2.469182 5.196636 0.000000 4.875230 3.857555 2.432441 4.421414 4.385672 1.410750 2.823290 4.746070 1.422904 0.000000 4.098166 3.805082 2.426621 4.767294 4.706146 2.821466 1.409651 4.712587 1.422263 2.438114 0.000000 6.478041 5.857060 4.326652 6.582282 6.528215 3.835880 3.836879 6.541089 1.491859 2.536273 2.538041 0.000000 7.495673 6.715554 5.205678 7.197407 7.380779 4.423913 4.957920 7.100465 2.537704 3.038834 3.770408 1.422543 0.000000 7.090964 6.685975 5.201292 7.598008 7.312221 4.954936 4.421042 7.540922 2.534913 3.767709 3.037148 1.422572 2.439756 0.000000 8.835940 8.104721 6.585542 8.603330 8.747941 5.821747 6.236767 8.456097 3.835293 4.424324 4.955181 2.466296 1.411174 2.819228 0.000000 8.494775 8.080075 6.581943 8.941123 8.690314 6.235195 5.818445 8.828854 3.833318 4.953850 4.422093 2.466193 2.819145 1.411050 2.441465 0.000000 9.285379 8.713872 7.183692 9.394080 9.338649 6.607631 6.606427 9.242513 4.348903 5.226698 5.225918 2.857048 2.450473 2.450416 1.414293 1.414236 0.000000 2.609321 2.110663 3.431118 1.102929 2.625311 4.082910 4.435387 2.179021 6.159001 5.443130 5.708933 7.626016 8.277931 8.594359 9.686056 9.957789 10.455426 0.000000 3.374760 2.181570 2.746292 1.106312 2.741102 2.786964 4.018953 2.203163 5.060207 4.088153 5.003241 6.447376 6.886992 7.590150 8.288679 8.881813 9.197121 1.804775 0.000000 2.615538 2.124530 2.671287 3.451163 1.098899 3.345954 3.388446 4.655304 4.929437 4.434141 4.466228 6.307716 7.296796 6.910846 8.605814 8.281159 9.048780 3.624664 3.731108 0.000000 3.366598 2.195415 2.773332 2.760584 1.104934 2.832177 4.025890 4.208987 5.078802 4.120928 5.011931 6.463619 7.148696 7.374248 8.508674 8.699486 9.211096 2.978178 2.526067 1.813929 0.000000 2.548019 2.117592 3.420632 2.720011 1.099749 4.108234 4.376361 4.093138 6.125937 5.446345 5.649571 7.587774 8.444211 8.351509 9.820158 9.740635 10.411657 2.362896 3.100600 1.797053 1.818264 0.000000 4.203369 2.824631 2.193738 3.001959 2.998327 1.095884 3.450851 3.864825 3.453546 2.168800 3.917218 4.704111 5.081780 5.889738 6.453673 7.107993 7.356950 3.863976 2.333361 3.484418 2.391118 3.929008 0.000000 2.187847 2.608637 2.130926 3.749004 3.693206 3.414734 1.095138 3.717556 3.485325 3.916456 2.219637 4.754223 5.933077 5.145491 7.158520 6.519726 7.417352 4.407632 4.432271 3.496868 4.434018 4.330006 4.318158 0.000000 3.837492 3.492833 4.084234 2.166437 4.662481 4.574707 4.763960 1.104596 6.133511 5.593420 5.745477 7.422529 7.846484 8.484955 9.179284 9.730437 10.048813 2.482225 2.596908 5.550493 4.890999 4.728983 4.549475 4.804537 0.000000 3.403400 2.896389 2.810541 2.195468 4.295962 3.263157 3.296074 1.103833 4.417212 4.044657 4.067911 5.663684 6.134213 6.714355 7.461669 7.945136 8.280032 3.108183 2.531560 4.966547 4.515104 4.752828 3.572422 3.564268 1.791175 0.000000 2.443448 2.675842 3.301934 2.145826 4.077428 4.285574 3.581747 1.103090 5.479326 5.272001 4.718057 6.821887 7.540384 7.657790 8.867671 8.967102 9.516636 2.521322 3.088614 4.708544 4.664593 4.190244 4.616775 3.305108 1.800821 1.797734 0.000000 5.866726 4.739621 3.422233 5.141270 5.098168 2.166855 3.918392 5.516787 2.182860 1.095525 3.434838 2.750738 2.771207 4.055807 4.062656 5.028412 5.038932 6.144701 4.606932 5.188579 4.626436 6.152231 2.480289 5.011237 6.250103 4.788370 6.164505 0.000000 4.690855 4.664737 3.415625 5.652162 5.600632 3.916603 2.165875 5.435747 2.180938 3.434122 1.095538 2.751716 4.056689 2.768358 5.027226 4.058108 5.035377 6.550908 5.991941 5.265371 6.007837 6.485006 5.012407 2.560944 6.457804 4.786333 5.275394 4.346269 0.000000 7.374844 6.456878 5.020245 6.727437 7.130491 4.061429 5.033749 6.633301 2.753616 2.772064 4.058788 2.183146 1.096142 3.436718 2.170241 3.914869 3.438312 7.812940 6.294509 7.201441 6.791527 8.167514 4.548660 6.059006 7.276793 5.654270 7.209135 2.291853 4.554789 0.000000 6.630103 6.401604 5.011464 7.476595 6.989857 5.027704 4.055276 7.467464 2.748295 4.053941 2.767560 2.182593 3.436291 1.095952 3.914803 2.170448 3.438384 8.403587 7.600278 6.468697 7.189755 7.984454 6.027066 4.615912 8.477373 6.748454 7.448802 4.551915 2.286748 4.348560 0.000000 9.646850 8.833989 7.343527 9.193253 9.471320 6.461690 7.116139 9.018934 4.709759 5.090513 5.894973 3.454273 2.173461 3.915031 1.095849 3.436843 2.179936 10.282665 8.785787 9.408495 9.144740 10.536188 6.970107 8.067247 9.651396 7.996839 9.515618 4.559159 6.029804 2.491467 5.010645 0.000000 9.086337 8.793631 7.337645 9.751286 9.373556 7.113451 6.456356 9.637746 4.706765 5.893037 5.086705 3.454023 3.914885 2.173127 3.436845 1.095782 2.179914 10.735603 9.763207 8.870831 9.454934 10.401497 8.020803 7.040356 10.573320 8.791437 9.684878 6.030739 4.552746 5.010644 2.491684 4.346235 0.000000 10.369023 9.809344 8.279217 10.478703 10.423103 7.687069 7.685381 10.300537 5.444430 6.297427 6.296179 3.952576 3.444020 3.444039 2.182825 2.182944 1.095528 11.543930 10.267030 10.116981 10.280564 11.498880 8.409790 8.472050 11.086019 9.320678 10.572420 6.046204 6.041782 4.342485 4.342790 2.515686 2.515988 0.000000 1.3730356 0.1967428 0.1900708 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= 199 199 199 199 199 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 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 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= 9316 NPrTT= 47379 LenC2= 8259 LenP2D= 27127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.331213889437 -710.256593302423 0.074620587014 -710.183200827481 0.073392474943 -710.423960798405 -0.240759970924 -710.674668388208 -0.250707589803 -710.701634650476 -0.026966262267 -710.711065576645 -0.009430926169 -710.715523157376 -0.004457580731 -710.716986780119 -0.001463622744 -710.717068944915 -0.000082164795 -710.717104983413 -0.000036038498 -710.717108933272 -0.000003949859 -710.717137782146 -0.000028848874 -710.717138113459 -0.000000331313 -710.717138049024 0.000000064435 -710.717138202387 -0.000000153363 -710.717138207926 -0.000000005539 -710.717138208195 -0.000000000269 -710.717138208230 -0.000000000034 -710.717138208195 0.000000000035 -710.717138208 20 7.080920553621e+02 -3.929658185148e+03 1.372765594796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.21322580e-01 7.64100942e-02 -1.51455615e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005629616 -0.002054265 0.036456483 0.041502027 -0.011346648 0.000996297 -0.017603371 -0.000805340 -0.003584187 -0.005316130 0.008474706 -0.003558790 -0.009625536 0.000795491 -0.005991367 0.001941483 -0.000800783 -0.009856636 0.005243026 -0.000102354 0.016168150 0.000725898 0.013670451 -0.002537305 0.004739930 -0.000223158 0.000585360 0.004007889 -0.000556248 -0.010627786 0.003387136 -0.000085332 0.003773434 -0.007548767 0.000192063 -0.000447906 -0.002228723 0.012994831 -0.000543696 -0.003539963 -0.012650495 0.000423855 -0.005335304 0.009516165 -0.000375110 -0.006601430 -0.008879674 0.000348779 -0.013663025 0.000785232 -0.000046333 0.001864756 -0.004375160 0.002365595 -0.001852863 0.003417829 -0.009536309 -0.000703991 -0.002498686 0.001360996 -0.001026267 -0.005974194 -0.010109997 0.001711236 0.002218320 0.002844470 0.004629753 -0.000430863 -0.005247019 0.011869816 -0.000978866 -0.001527812 0.003750722 0.005370548 -0.003795629 -0.006692188 0.000140014 -0.001361079 0.002725043 -0.006669163 0.003679248 -0.004657762 0.000139307 -0.003132411 -0.004263105 0.000372697 0.003101708 0.005444399 0.003170248 -0.000067888 0.005034529 -0.003644637 0.000193260 -0.003040972 0.006043961 -0.000204707 -0.003652950 -0.005619370 0.000242123 -0.006854913 0.000393371 0.000012210 0.041502027 0.007867810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -710.739470071439 -710.739519282207 -0.000049210768 -710.739518408097 0.000000874110 -710.739519551289 -0.000001143192 -710.739425877272 0.000093674017 -710.739426097125 -0.000000219853 -710.739426013036 0.000000084089 -710.739426142257 -0.000000129221 -710.739426145419 -0.000000003162 -710.739426145573 -0.000000000154 -710.739426145594 -0.000000000021 -710.739426145604 -0.000000000010 -710.739426146 12 7.070118870647e+02 -3.888009513355e+03 1.352571111228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.680465 -14.125014 -9.946456 -9.938092 -9.930458 -9.925507 -9.923084 -9.922945 -9.916989 -9.912108 -9.911738 -9.911367 -9.910955 -9.910630 -9.909941 -9.905454 -9.882135 -0.943970 -0.797266 -0.777087 -0.742277 -0.711153 -0.691240 -0.686701 -0.677718 -0.662090 -0.611156 -0.579347 -0.566425 -0.545018 -0.538312 -0.516884 -0.485499 -0.463195 -0.447056 -0.432070 -0.429715 -0.410302 -0.401109 -0.399649 -0.393665 -0.386499 -0.383684 -0.375274 -0.365926 -0.349397 -0.341960 -0.333872 -0.330080 -0.324311 -0.320933 -0.312053 -0.306048 -0.303562 -0.295325 -0.255469 -0.236458 -0.231142 -0.208851 -0.149083 -0.146046 -0.068947 -0.049181 -0.041107 -0.015697 0.049262 0.062952 0.071807 0.082647 0.088071 0.095742 0.097620 0.106563 0.115875 0.120410 0.128315 0.129548 0.134740 0.137551 0.146196 0.153067 0.161535 0.171530 0.176696 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22.609194 22.630430 22.641215 22.674379 22.707477 22.725869 22.767985 22.790903 31.495998 41.579765 29.121448 22.050302 15.954544 15.957501 15.955497 15.954259 15.954170 15.954277 15.954246 15.954208 15.955659 15.955460 15.956300 15.954717 15.954650 15.953458 15.956446 2.050554 1.521659 1.554318 2.120253 1.597172 1.466279 1.624913 1.632251 1.643803 1.628688 1.452043 1.442047 1.573359 1.519348 1.448212 1.088819 1.260681 1.274393 1.372370 1.393114 1.180786 1.366223 1.285279 1.123408 1.281638 1.185321 1.197696 1.224228 1.441166 1.029242 1.566536 1.287525 1.198338 1.086654 1.313892 1.452470 1.350769 1.511359 1.171530 1.137809 1.136044 1.257637 2.289366 2.269608 1.434011 1.364217 1.399497 1.525799 1.996588 1.318828 1.661085 1.484555 1.491206 1.976172 1.456506 1.466524 1.387611 1.751066 1.303326 1.272226 1.358145 1.220463 1.267678 1.309628 1.080985 1.186942 1.350931 1.198012 1.180182 1.230534 1.214625 1.522955 1.106084 1.058778 1.191585 1.304648 1.249907 1.454648 1.324911 1.212469 1.281521 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PT4941.300S 2017-07-30T17:02:39.000+02:00 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.448748 -0.114310 0.467632 -0.315651 -0.582074 -0.349601 -0.384736 -0.703276 0.290812 -0.416614 -0.375396 0.295608 -0.400447 -0.400366 -0.225884 -0.225489 -0.245989 0.247326 0.190121 0.264715 0.192598 0.259478 0.234907 0.314283 0.214668 0.226614 0.276044 0.253616 0.257233 0.250701 0.251150 0.233278 0.233327 0.234470 0.00000 -9.92551 -9.92308 -9.92295 -9.91699 -9.91211 -9.91174 -9.91137 -9.91096 -9.91063 -9.90994 -9.90545 -9.88214 -0.94397 -0.79727 -0.77709 -0.74228 -0.71115 -0.69124 -0.68670 -0.67772 -0.66209 -0.61116 -0.57935 -0.56643 -0.54502 -0.53831 -0.51688 -0.48550 -0.46320 -0.44706 -0.43207 -0.42971 -0.41030 -0.40111 -0.39965 -0.39367 -0.38650 -0.38368 -0.37527 -0.36593 -0.34940 -0.34196 -0.33387 -0.33008 -0.32431 -0.32093 -0.31205 -0.30605 -0.30356 -0.29532 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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 -18.68046 -14.12501 -9.94646 -9.93809 -9.93046 -9.92551 -9.92308 -9.92295 -9.91699 -9.91211 -9.91174 -9.91137 -9.91096 -9.91063 -9.90994 -9.90545 -9.88214 -0.94397 -0.79727 -0.77709 -0.74228 -0.71115 -0.69124 -0.68670 -0.67772 -0.66209 -0.61116 -0.57935 -0.56643 -0.54502 -0.53831 -0.51688 -0.48550 -0.46320 -0.44706 -0.43207 -0.42971 -0.41030 -0.40111 -0.39965 -0.39367 -0.38650 -0.38368 -0.37527 -0.36593 -0.34940 -0.34196 -0.33387 -0.33008 -0.32431 -0.32093 -0.31205 -0.30605 -0.30356 -0.29532 -0.25547 -0.23646 -0.23114 -0.20885 -0.14908 -0.14605 -0.06895 -0.04918 -0.04111 -0.01570 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13277 0.85902 0.97044 0.97653 1.21835 1.25698 0.80104 0.48287 0.51080 0.23226 1.15961 0.83059 0.84126 0.83084 0.97533 0.98643 0.96188 0.21033 0.18381 0.13679 1.17445 0.81387 0.76185 0.37988 0.78125 0.82416 0.94250 -0.17608 0.20708 -0.15237 1.17444 0.81406 0.74295 0.61000 0.90996 0.77535 0.90927 0.18137 0.04737 0.13320 1.17436 0.81412 0.74409 0.68057 0.95080 0.83867 0.86693 0.22128 0.15063 0.13878 1.17435 0.81402 0.74855 0.52963 0.92482 0.78394 0.91867 0.09392 0.24339 0.12753 1.17438 0.81396 0.75224 0.57762 0.93067 0.74455 0.94098 0.06995 0.21826 0.18581 1.17421 0.81436 0.72429 0.69092 0.92591 0.88230 0.91469 0.20325 0.16404 0.18737 1.17437 0.81385 0.75520 0.46017 0.90873 0.77434 0.91361 -0.11494 0.21749 -0.26428 1.17437 0.81397 0.74805 0.58311 0.91728 0.77159 0.92537 0.09690 0.24539 0.14213 1.17438 0.81398 0.74920 0.57762 0.92428 0.76326 0.92535 0.08796 0.24620 0.13023 1.17437 0.81387 0.75480 0.44792 0.90453 0.84863 0.84490 -0.12061 -0.04405 0.03712 1.17438 0.81401 0.75125 0.55826 0.92420 0.85124 0.83647 0.07827 0.18734 0.21719 1.17439 0.81401 0.75145 0.56025 0.92288 0.85345 0.83515 0.07190 0.20021 0.21131 1.17442 0.81413 0.75477 0.52761 0.91860 0.84779 0.83746 0.01789 0.17189 0.17111 1.17442 0.81413 0.75497 0.52757 0.92041 0.84552 0.83784 0.02682 0.15700 0.17594 1.17442 0.81416 0.75582 0.53158 0.93839 0.83375 0.82909 0.14778 0.09819 0.11755 0.51279 0.25308 0.51581 0.28746 0.50859 0.22402 0.51180 0.28768 0.50901 0.23872 0.51544 0.25474 0.49836 0.18373 0.50828 0.27999 0.50956 0.26612 0.50035 0.22992 0.51614 0.24306 0.51575 0.24064 0.51696 0.24627 0.51649 0.24268 0.51608 0.25782 0.51598 0.25691 0.51575 0.25344 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.441064 -0.116875 0.443415 -0.297966 -0.580226 -0.358819 -0.408426 -0.681333 0.361456 -0.418165 -0.392453 0.338525 -0.392625 -0.395003 -0.235661 -0.234633 -0.240738 0.234133 0.196733 0.267384 0.200519 0.252273 0.229820 0.317911 0.211727 0.224324 0.269728 0.240797 0.243610 0.236768 0.240830 0.226101 0.227116 0.230812 0.00000 -6.39469176e-01 4.10180211e-01 -1.49452589e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6254 1.0426 -3.7987 4.2613 -96.6932 -100.5885 -98.4359 4.3967 -16.8500 -2.7688 1.8793 -2.0160 0.1367 4.3967 -16.8500 -2.7688 -102.0854 -0.6498 4.9482 -4.4406 23.7939 -59.9606 -18.1449 1.6474 0.9674 31.0097 -6136.1221 -634.6585 -595.2466 60.6940 -271.7793 -13.4595 52.7607 1.1590 41.0501 -1166.9657 -1245.3669 -207.3774 -4.8909 -3.1665 5.6717 0 -710.7394261 6.433E-9 4.063E-5 1.3972222,-1.4988309,0.1016087,3.2688193,-12.5275735,-2.0585139 C01 [X(C15H17N1O1)] -0.6394692 0.4101802 -1.4945259 @ 0.000046957 0.000008581 0.000016316 -0.000245416 -0.000060816 -0.000090024 0.000117812 -0.000034206 -0.000000747 0.000057655 0.000091385 0.000042574 0.000002886 0.000038013 0.000042187 0.000016422 0.000017569 0.000028899 0.000080567 0.000000375 0.000008980 -0.000062633 -0.000011564 -0.000066704 -0.000081521 0.000001103 0.000006989 0.000018351 0.000025576 -0.000055337 0.000056037 -0.000007896 0.000046016 0.000068271 -0.000017355 0.000020840 -0.000054450 0.000024825 -0.000019443 -0.000035223 -0.000023957 0.000023951 0.000015255 0.000010011 -0.000035492 0.000017356 0.000009503 0.000012341 0.000026495 -0.000009503 0.000015469 -0.000007157 -0.000008441 -0.000000026 -0.000008224 -0.000008914 -0.000019002 -0.000000540 -0.000009588 0.000005002 0.000014029 -0.000007638 -0.000004005 -0.000005968 -0.000014404 -0.000017227 0.000007926 -0.000016002 0.000005268 -0.000059100 0.000012217 -0.000026506 0.000003427 0.000014041 0.000033324 0.000011626 0.000022307 -0.000010950 0.000035995 -0.000009721 0.000016147 -0.000018280 -0.000013331 0.000013477 -0.000027614 -0.000003420 -0.000014071 0.000029663 -0.000012987 0.000007706 0.000019556 0.000008909 -0.000005015 -0.000012476 -0.000002446 0.000022652 -0.000016278 -0.000002492 -0.000009459 -0.000011406 -0.000009733 0.000005867 210.1665999999999 AuxInfo=1/0/N:8,5,4,17,15,16,13,14,10,11,6,7,12,9,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1/rA:34O1N4C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;;s6s9;s7s9;s9;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000149415 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:8,5,4,17,15,16,13,14,10,11,6,7,12,9,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1/rA:34O1N4C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;;s6s9;s7s9;s9;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2841.inp" -scrdir="/scratch/" chk=000149415-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 000149415 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000269 0.000055 0.063400 0.022575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.401437e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1117.6871117040 204 476 204 61 61 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 0 210.1665999999999 AuxInfo=1/0/N:8,5,4,17,15,16,13,14,10,11,6,7,12,9,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1/rA:34O1N4C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;;s6s9;s7s9;s9;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.424317 0.000000 2.448105 1.531764 0.000000 2.429276 1.556190 2.527689 0.000000 2.390234 1.527697 2.488057 2.512665 0.000000 3.773449 2.576649 1.410889 3.109745 3.086584 0.000000 2.690766 2.499288 1.403728 3.589795 3.530136 2.451551 0.000000 2.893907 2.540644 3.046745 1.527858 3.872815 3.711549 3.672120 0.000000 5.033267 4.365373 2.834794 5.134271 5.082072 2.469155 2.469182 5.196635 0.000000 4.875229 3.857555 2.432441 4.421414 4.385672 1.410750 2.823290 4.746069 1.422903 0.000000 4.098166 3.805083 2.426622 4.767294 4.706146 2.821467 1.409651 4.712587 1.422263 2.438114 0.000000 6.478041 5.857061 4.326652 6.582282 6.528215 3.835880 3.836879 6.541089 1.491859 2.536273 2.538041 0.000000 7.495674 6.715554 5.205678 7.197407 7.380779 4.423913 4.957921 7.100464 2.537705 3.038834 3.770408 1.422543 0.000000 7.090964 6.685976 5.201293 7.598008 7.312221 4.954936 4.421042 7.540921 2.534913 3.767709 3.037148 1.422572 2.439756 0.000000 8.835940 8.104721 6.585542 8.603330 8.747941 5.821747 6.236768 8.456097 3.835293 4.424324 4.955181 2.466296 1.411174 2.819228 0.000000 8.494775 8.080075 6.581944 8.941123 8.690314 6.235194 5.818445 8.828854 3.833317 4.953849 4.422092 2.466193 2.819145 1.411049 2.441464 0.000000 9.285379 8.713872 7.183692 9.394079 9.338649 6.607631 6.606428 9.242513 4.348903 5.226698 5.225917 2.857048 2.450473 2.450415 1.414292 1.414236 0.000000 2.609321 2.110662 3.431118 1.102930 2.625311 4.082910 4.435388 2.179021 6.159001 5.443131 5.708933 7.626017 8.277932 8.594359 9.686056 9.957790 10.455427 0.000000 3.374760 2.181570 2.746290 1.106312 2.741102 2.786964 4.018953 2.203162 5.060207 4.088153 5.003241 6.447375 6.886992 7.590150 8.288679 8.881812 9.197120 1.804775 0.000000 2.615538 2.124531 2.671287 3.451163 1.098899 3.345954 3.388446 4.655304 4.929437 4.434140 4.466228 6.307716 7.296796 6.910846 8.605814 8.281159 9.048780 3.624665 3.731108 0.000000 3.366599 2.195416 2.773332 2.760584 1.104933 2.832178 4.025890 4.208987 5.078803 4.120929 5.011932 6.463619 7.148697 7.374249 8.508675 8.699486 9.211096 2.978178 2.526068 1.813929 0.000000 2.548018 2.117591 3.420631 2.720010 1.099749 4.108234 4.376361 4.093137 6.125936 5.446345 5.649571 7.587774 8.444210 8.351509 9.820158 9.740635 10.411657 2.362895 3.100600 1.797053 1.818264 0.000000 4.203368 2.824631 2.193737 3.001959 2.998326 1.095884 3.450851 3.864825 3.453546 2.168801 3.917218 4.704111 5.081780 5.889738 6.453673 7.107993 7.356950 3.863976 2.333360 3.484418 2.391118 3.929007 0.000000 2.187847 2.608637 2.130925 3.749003 3.693206 3.414734 1.095137 3.717555 3.485325 3.916455 2.219637 4.754223 5.933077 5.145491 7.158520 6.519725 7.417352 4.407632 4.432270 3.496869 4.434018 4.330005 4.318157 0.000000 3.837492 3.492833 4.084233 2.166436 4.662481 4.574707 4.763960 1.104596 6.133512 5.593420 5.745477 7.422530 7.846484 8.484956 9.179285 9.730437 10.048813 2.482224 2.596908 5.550493 4.890999 4.728982 4.549475 4.804536 0.000000 3.403401 2.896389 2.810540 2.195468 4.295962 3.263157 3.296074 1.103833 4.417212 4.044657 4.067911 5.663684 6.134213 6.714355 7.461669 7.945135 8.280031 3.108183 2.531560 4.966548 4.515105 4.752827 3.572421 3.564268 1.791176 0.000000 2.443448 2.675841 3.301934 2.145826 4.077427 4.285574 3.581747 1.103090 5.479326 5.272001 4.718057 6.821888 7.540384 7.657791 8.867671 8.967102 9.516636 2.521321 3.088613 4.708544 4.664593 4.190243 4.616774 3.305107 1.800821 1.797735 0.000000 5.866726 4.739622 3.422233 5.141270 5.098168 2.166854 3.918392 5.516786 2.182860 1.095525 3.434838 2.750737 2.771207 4.055806 4.062656 5.028411 5.038931 6.144701 4.606932 5.188579 4.626437 6.152231 2.480290 5.011236 6.250103 4.788369 6.164505 0.000000 4.690856 4.664738 3.415626 5.652162 5.600632 3.916603 2.165875 5.435746 2.180938 3.434122 1.095538 2.751717 4.056689 2.768358 5.027225 4.058108 5.035377 6.550908 5.991941 5.265371 6.007838 6.485006 5.012407 2.560944 6.457804 4.786333 5.275394 4.346269 0.000000 7.374844 6.456878 5.020246 6.727436 7.130491 4.061428 5.033749 6.633301 2.753616 2.772064 4.058788 2.183145 1.096141 3.436717 2.170241 3.914869 3.438312 7.812941 6.294509 7.201441 6.791527 8.167514 4.548660 6.059006 7.276793 5.654269 7.209135 2.291852 4.554789 0.000000 6.630103 6.401604 5.011465 7.476595 6.989857 5.027704 4.055276 7.467463 2.748295 4.053941 2.767560 2.182594 3.436292 1.095952 3.914803 2.170447 3.438384 8.403588 7.600278 6.468697 7.189756 7.984454 6.027066 4.615912 8.477373 6.748454 7.448802 4.551915 2.286749 4.348560 0.000000 9.646851 8.833989 7.343527 9.193253 9.471320 6.461690 7.116139 9.018934 4.709760 5.090513 5.894973 3.454272 2.173460 3.915031 1.095849 3.436843 2.179936 10.282666 8.785787 9.408495 9.144741 10.536188 6.970107 8.067247 9.651397 7.996839 9.515619 4.559158 6.029804 2.491467 5.010645 0.000000 9.086338 8.793632 7.337646 9.751286 9.373556 7.113451 6.456357 9.637746 4.706765 5.893037 5.086705 3.454023 3.914885 2.173127 3.436844 1.095781 2.179913 10.735604 9.763206 8.870831 9.454935 10.401497 8.020803 7.040356 10.573321 8.791437 9.684878 6.030739 4.552747 5.010643 2.491685 4.346234 0.000000 10.369023 9.809344 8.279218 10.478702 10.423103 7.687069 7.685381 10.300537 5.444430 6.297427 6.296179 3.952576 3.444020 3.444039 2.182824 2.182944 1.095528 11.543930 10.267030 10.116981 10.280565 11.498880 8.409790 8.472050 11.086019 9.320677 10.572420 6.046204 6.041782 4.342485 4.342791 2.515686 2.515988 0.000000 C15H17NO 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 0 210.1665999999999 AuxInfo=1/0/N:8,5,4,17,15,16,13,14,10,11,6,7,12,9,3,2,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.1/rA:34O1N4C3CCC3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s3;s4;;s6s9;s7s9;s9;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s5;s6;s7;s8;s8;s8;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3730357 0.1967428 0.1900708 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= 9316 NPrTT= 47379 LenC2= 8259 LenP2D= 27127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -710.370346569682 -710.351034623979 0.019311945703 -710.395643439573 -0.044608815594 -706.114386067259 4.281257372314 -710.624174245607 -4.509788178349 -710.597419619036 0.026754626571 -710.706358115173 -0.108938496136 -710.737544976707 -0.031186861534 -710.738701607988 -0.001156631281 -710.739180035455 -0.000478427467 -710.739258594519 -0.000078559064 -710.739273707356 -0.000015112837 -710.739275425606 -0.000001718249 -710.739402079750 -0.000126654144 -710.739402237541 -0.000000157791 -710.739402343045 -0.000000105504 -710.739402462506 -0.000000119461 -710.739402467753 -0.000000005248 -710.739402468026 -0.000000000273 -710.739402468097 -0.000000000070 -710.739402468127 -0.000000000030 -710.739402468 21 7.070120579732e+02 -3.888009891535e+03 1.352571319389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941996. 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= 20910 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= 8.72D-15 1.00D-09 XBig12= 5.43D+02 1.71D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 8.23D+01 2.60D+00. 102 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 3.06D-01 6.52D-02. 102 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 9.83D-05 1.06D-03. 64 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 3.50D-08 2.79D-05. 5 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 4.05D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 8.72D-15 1.00D-09 XBig12= 1.49D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 480 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.317 -1.066 156.933 -6.103 -12.354 107.940 455.123 -12.027 340.589 -11.049 -54.695 180.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2180.200S 2017-07-30T17:11:56.000+02:00 -18.68047 -14.12501 -9.94645 -9.93810 -9.93046 -9.92550 -9.92308 -9.92294 -9.91698 -9.91210 -9.91174 -9.91137 -9.91095 -9.91063 -9.90994 -9.90544 -9.88214 -0.94397 -0.79726 -0.77708 -0.74228 -0.71115 -0.69124 -0.68670 -0.67772 -0.66209 -0.61116 -0.57935 -0.56642 -0.54502 -0.53831 -0.51688 -0.48549 -0.46319 -0.44706 -0.43207 -0.42971 -0.41030 -0.40111 -0.39965 -0.39367 -0.38650 -0.38368 -0.37528 -0.36593 -0.34940 -0.34195 -0.33387 -0.33008 -0.32431 -0.32093 -0.31205 -0.30605 -0.30356 -0.29532 -0.25546 -0.23645 -0.23115 -0.20885 -0.14908 -0.14605 -0.06894 -0.04918 -0.04110 -0.01569 0.04926 0.06296 0.07181 0.08265 0.08808 0.09575 0.09763 0.10657 0.11587 0.12042 0.12832 0.12955 0.13474 0.13755 0.14619 0.15307 0.16154 0.17153 0.17669 0.17957 0.18601 0.19262 0.19595 0.20185 0.20774 0.21139 0.21382 0.21999 0.23127 0.23602 0.24818 0.25671 0.26440 0.26908 0.27652 0.28618 0.29909 0.30197 0.30758 0.31099 0.31972 0.33184 0.33489 0.33846 0.34792 0.35483 0.36034 0.36507 0.37170 0.37313 0.37807 0.38400 0.38952 0.39193 0.40300 0.41149 0.42294 0.42514 0.43377 0.43929 0.45420 0.45760 0.46403 0.46650 0.49244 0.49827 0.51984 0.52513 0.54078 0.55748 0.57836 0.60672 0.61004 0.61219 0.62423 0.63140 0.63461 0.65617 0.66579 0.67560 0.70485 0.74052 0.76010 0.77612 0.79120 0.82218 0.82629 0.83595 0.88635 0.89838 0.91221 0.92111 0.92628 0.92806 0.95740 0.96130 0.98659 0.99887 1.02369 1.04006 1.04257 1.05978 1.07549 1.09377 1.10547 1.10899 1.13123 1.13954 1.16865 1.17658 1.20107 1.20944 1.21955 1.25705 1.25982 1.30907 1.31196 1.39888 1.47747 1.47975 1.58257 1.71928 22.27768 22.42887 22.51975 22.54773 22.55074 22.56859 22.57661 22.60920 22.63044 22.64121 22.67438 22.70748 22.72588 22.76799 22.79091 31.49600 41.57977 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 N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.441115 -0.116872 0.443647 -0.297912 -0.580306 -0.358804 -0.408575 -0.681446 0.361632 -0.418317 -0.392504 0.338566 -0.392755 -0.394957 -0.235614 -0.234611 -0.240764 0.234125 0.196730 0.267415 0.200545 0.252278 0.229795 0.317942 0.211745 0.224329 0.269761 0.240807 0.243611 0.236785 0.240827 0.226078 0.227094 0.230837 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 N C C C C C C C C C C C C C C C -0.441115 -0.116872 0.443647 0.132943 0.139932 -0.129009 -0.090633 0.024389 0.361632 -0.177510 -0.148892 0.338566 -0.155970 -0.154130 -0.009535 -0.007517 -0.009927 0.00000 -6.32160994e-01 1.33699892e+00 -7.89793921e-01 2.76317131e+02 -1.06604285e+00 1.56933073e+02 -6.10254087e+00 -1.23540681e+01 1.07939931e+02 -10.9578 -5.9102 -3.1987 -0.0006 -0.0003 0.0002 38.3352 41.3133 79.5294 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 38.3253 41.2615 79.5235 87.2115 93.5541 145.7924 181.9998 213.3290 222.5758 241.8695 247.7225 275.8260 346.9757 370.0039 403.6945 406.6728 411.4468 418.8146 459.9305 486.2046 525.3980 537.8778 581.7437 613.4090 632.0370 648.8899 701.8925 732.6487 746.1793 769.2709 778.8948 824.4305 836.3342 849.7822 855.6182 871.8487 920.8318 942.2211 951.0262 973.8066 988.1481 994.5670 994.9242 999.9680 1006.8618 1011.9013 1039.2174 1061.0181 1085.0008 1091.0037 1108.2768 1119.3475 1153.0733 1173.8806 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