Gaussian 09 GINC-KIMIK2025 CBGUSER 000236228 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 188.1411999999999 0 1 AuxInfo=1/0/N:9,10,13,4,5,15,14,12,11,8,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s7;s4;s5;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28046.inp" -scrdir="/scratch/" chk=000236228.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000236228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 6 4 5 6 6 7 20 9 16 17 10 18 19 8 11 12 13 21 22 23 24 25 26 14 27 15 28 29 30 31 15 32 33 1.2234 1.4958 1.484 1.4195 1.4186 1.432 1.0217 1.527 1.1109 1.1196 1.5281 1.1151 1.1143 1.4224 1.4048 1.3995 1.4965 1.099 1.0948 1.0961 1.0976 1.0973 1.0957 1.3954 1.0969 1.3978 1.0895 1.0996 1.0985 1.0989 1.3961 1.0894 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 2 2 2 9 9 16 2 2 2 10 10 18 1 1 2 3 3 8 7 7 12 4 4 4 21 21 22 5 5 5 24 24 25 7 7 14 8 8 15 8 8 8 29 29 30 11 11 15 12 12 14 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 5 6 6 7 20 20 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 8 11 11 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 29 30 31 30 31 31 15 32 32 14 33 33 116.0619 116.4434 122.6545 125.0384 118.4473 115.9927 110.0475 110.1188 109.1014 110.8698 109.7535 106.8835 113.3214 107.9817 108.8781 110.1026 110.4908 105.7569 120.6298 123.2363 116.0721 118.3186 121.7032 119.9644 118.6369 122.069 119.2941 111.0771 112.4234 110.7578 107.0883 107.407 107.8628 112.2304 111.7145 111.2746 106.5273 107.529 107.2759 120.0776 120.2424 119.6789 121.2196 119.4625 119.3177 111.9351 111.6589 111.6111 106.3312 106.2573 108.7497 120.4162 119.4166 120.1672 119.6843 120.0068 120.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 7 7 20 20 6 6 20 20 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 11 11 3 3 8 8 7 7 13 13 7 7 7 12 12 12 7 7 27 27 8 8 28 28 11 11 32 32 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 9 16 17 9 16 17 10 18 19 10 18 19 1 3 1 3 1 2 1 2 8 11 8 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 14 27 14 27 15 28 15 28 29 30 31 29 30 31 15 32 15 32 14 33 14 33 12 33 12 33 -83.379 39.1374 156.1497 120.547 -116.9366 0.0756 -85.8039 36.4334 150.8091 68.6463 -169.1164 -54.7407 -8.0282 174.7379 -162.3883 20.3779 -3.2613 173.8929 -174.6238 2.5304 -171.092 10.2603 0.4601 -178.1876 -56.922 63.0588 -176.1931 -178.9943 -59.0135 61.7346 63.1553 -176.8639 -56.1157 -58.4764 61.0979 -179.0278 -179.5258 -59.9514 59.9229 64.0201 -176.4055 -56.5312 -178.299 1.7888 0.3729 -179.5392 178.3821 -2.0008 -0.2437 179.3734 -0.2314 179.8893 179.6832 -0.1961 178.41 -62.5064 59.4531 -1.5016 117.582 -120.4585 -0.0347 179.9388 -179.654 0.3195 -0.0424 -179.9371 179.8371 -0.0575 0.1789 -179.9268 -179.7944 0.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7339 LenP2D= 24175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.30D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00229 0.00347 0.00426 0.00575 0.00763 0.00901 0.01244 0.01341 0.01486 0.01543 0.01734 0.01909 0.02082 0.02101 0.02107 0.02129 0.02133 0.02147 0.03982 0.04067 0.05412 0.05417 0.05460 0.05503 0.05549 0.05707 0.05709 0.07009 0.07249 0.09625 0.09735 0.12646 0.13127 0.15233 0.15692 0.15962 0.15994 0.16000 0.16000 0.16000 0.16001 0.16005 0.16010 0.16026 0.16054 0.16113 0.16342 0.21507 0.21974 0.22064 0.22522 0.23159 0.24500 0.24639 0.24935 0.25228 0.26235 0.29542 0.29978 0.31496 0.31864 0.32115 0.32450 0.32520 0.33016 0.33717 0.33742 0.33781 0.33805 0.33829 0.33951 0.34035 0.34124 0.34166 0.34203 0.34509 0.34843 0.34886 0.35198 0.36154 0.37808 0.40820 0.41540 0.42014 0.43576 0.44287 0.45308 0.45862 0.46267 0.52779 0.58309 0.82928 RFO step: Lambda=-1.70612468D-07. 1 2 3 0.00173685 0.00000125 0.00000000 0.00000128 0.00000099 0.00000099 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 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 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 2.40420 2.80047 2.79034 2.65094 2.66082 2.69036 1.92532 2.91696 2.09265 2.08321 2.92675 2.08893 2.09544 2.70888 2.68418 2.67090 2.87395 2.08449 2.09045 2.08961 2.08870 2.08668 2.08952 2.66550 2.06196 2.67068 2.07301 2.08334 2.09772 2.09724 2.66854 2.07100 2.06963 2.05495 2.04732 2.18016 2.23351 2.04576 2.00348 1.97110 1.88544 1.87498 1.93164 1.91018 1.88790 1.98760 1.87405 1.92245 1.90220 1.93228 1.83816 2.12148 2.15700 2.00471 2.04224 2.14455 2.09639 2.06871 2.11436 2.10010 1.91810 1.95029 1.92535 1.89456 1.89074 1.88335 1.95324 1.92686 1.93051 1.87418 1.88908 1.88773 2.09131 2.07304 2.11882 2.12340 2.07020 2.08959 1.93017 1.96161 1.95770 1.86337 1.86625 1.87958 2.10862 2.07748 2.09709 2.07793 2.09859 2.10666 -1.47000 0.67228 2.70521 1.63180 -2.50910 -0.47617 -1.67452 0.43307 2.42597 1.51020 -2.66540 -0.67250 -0.05397 3.08427 3.04467 -0.10027 -0.07735 3.06767 3.03068 -0.10749 -3.12344 0.01589 0.05103 -3.09283 -1.07638 1.02800 3.12314 3.09049 -1.08831 1.00683 1.01143 3.11581 -1.07223 -1.06643 1.02010 3.10886 3.12498 -1.07168 1.01709 1.11102 -3.08563 -0.99687 3.13899 0.00184 -0.00040 -3.13755 -3.13691 0.00944 0.00235 -3.13449 -0.00118 -3.14113 3.13601 -0.00394 -3.13880 -1.05819 1.06272 0.00732 2.08793 -2.07435 -0.00276 3.14156 3.13395 -0.00491 0.00080 -3.14151 3.14073 -0.00158 0.00120 -3.13967 3.14003 -0.00084 -0.00011 -0.00007 0.00003 0.00008 0.00009 0.00006 -0.00004 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00005 0.00001 0.00002 -0.00004 -0.00005 0.00009 0.00003 0.00003 -0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00009 0.00001 0.00008 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00026 -0.00010 -0.00013 -0.00005 0.00002 0.00002 -0.00002 0.00006 -0.00002 0.00010 0.00001 0.00002 -0.00007 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00014 0.00015 -0.00004 0.00002 0.00012 -0.00015 0.00015 0.00023 -0.00051 0.00005 -0.00010 0.00016 0.00000 -0.00009 0.00008 -0.00018 0.00015 0.00003 -0.00010 -0.00005 0.00015 -0.00011 0.00007 0.00003 0.00000 -0.00002 0.00002 0.00027 0.00010 -0.00017 -0.00009 -0.00002 -0.00010 0.00021 -0.00001 -0.00014 -0.00004 -0.00003 0.00001 -0.00002 -0.00011 0.00013 -0.00002 0.00001 0.00001 0.00002 -0.00006 -0.00001 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00216 0.00248 0.00253 0.00189 0.00222 0.00226 -0.00055 -0.00084 -0.00082 -0.00027 -0.00056 -0.00053 0.00048 0.00075 0.00019 0.00046 0.00029 0.00001 -0.00025 -0.00053 -0.00038 -0.00036 0.00014 0.00016 -0.00062 -0.00048 -0.00065 -0.00106 -0.00092 -0.00109 -0.00122 -0.00109 -0.00126 -0.00058 -0.00051 -0.00059 -0.00034 -0.00026 -0.00034 -0.00035 -0.00028 -0.00036 0.00008 0.00000 0.00006 -0.00003 -0.00008 -0.00002 -0.00005 0.00001 -0.00003 -0.00002 0.00005 0.00007 -0.00038 -0.00036 -0.00037 -0.00047 -0.00044 -0.00046 0.00002 0.00001 -0.00004 -0.00006 0.00000 0.00003 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00022 0.00001 0.00018 0.00017 0.00015 0.00017 -0.00007 -0.00004 -0.00011 0.00003 -0.00004 -0.00005 -0.00007 0.00006 -0.00001 0.00007 0.00000 0.00006 0.00010 0.00006 0.00006 0.00004 0.00006 0.00005 -0.00003 0.00000 0.00002 0.00002 0.00004 0.00004 0.00006 0.00001 0.00003 0.00001 -0.00014 0.00008 0.00002 0.00005 -0.00009 0.00017 -0.00004 0.00027 -0.00009 -0.00028 -0.00001 0.00009 -0.00009 -0.00007 -0.00013 0.00009 0.00010 -0.00006 0.00009 -0.00003 -0.00004 0.00004 0.00000 -0.00002 0.00009 -0.00007 0.00000 0.00017 0.00012 -0.00018 -0.00004 -0.00008 0.00023 0.00000 0.00013 -0.00017 -0.00016 -0.00005 0.00002 0.00008 -0.00010 0.00001 0.00001 -0.00003 0.00001 0.00005 0.00008 -0.00005 -0.00009 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00037 0.00034 0.00044 -0.00095 -0.00098 -0.00088 -0.00016 -0.00033 -0.00029 0.00127 0.00110 0.00114 -0.00046 -0.00079 -0.00189 -0.00221 -0.00070 -0.00037 -0.00145 -0.00112 -0.00008 -0.00007 0.00065 0.00066 -0.00077 -0.00089 -0.00080 -0.00077 -0.00089 -0.00080 -0.00052 -0.00064 -0.00055 -0.00058 -0.00064 -0.00061 -0.00043 -0.00049 -0.00047 -0.00053 -0.00059 -0.00057 0.00005 -0.00001 0.00004 -0.00002 0.00003 0.00010 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0.00124 0.00138 -0.00071 -0.00117 -0.00111 0.00100 0.00055 0.00061 0.00002 -0.00004 -0.00170 -0.00175 -0.00041 -0.00036 -0.00170 -0.00164 -0.00046 -0.00042 0.00079 0.00083 -0.00139 -0.00137 -0.00145 -0.00183 -0.00181 -0.00189 -0.00175 -0.00173 -0.00181 -0.00116 -0.00114 -0.00120 -0.00077 -0.00076 -0.00081 -0.00089 -0.00087 -0.00093 0.00013 -0.00001 0.00009 -0.00005 -0.00005 0.00008 -0.00001 0.00012 -0.00013 -0.00003 0.00001 0.00011 -0.00126 -0.00125 -0.00120 -0.00140 -0.00140 -0.00135 -0.00004 -0.00009 -0.00017 -0.00022 0.00008 0.00008 -0.00002 -0.00002 0.00001 0.00001 0.00006 0.00006 2.40414 2.80022 2.79042 2.65098 2.66091 2.69054 1.92527 2.91690 2.09261 2.08322 2.92681 2.08890 2.09539 2.70887 2.68419 2.67097 2.87393 2.08455 2.09052 2.08967 2.08876 2.08672 2.08955 2.66551 2.06194 2.67067 2.07302 2.08336 2.09774 2.09727 2.66861 2.07100 2.06965 2.05484 2.04733 2.18020 2.23354 2.04593 2.00324 1.97142 1.88563 1.87474 1.93160 1.90981 1.88805 1.98769 1.87387 1.92245 1.90189 1.93252 1.83829 2.12131 2.15703 2.00483 2.04210 2.14466 2.09643 2.06869 2.11443 2.10005 1.91837 1.95056 1.92530 1.89429 1.89068 1.88317 1.95368 1.92685 1.93049 1.87397 1.88888 1.88770 2.09131 2.07301 2.11886 2.12339 2.07023 2.08957 1.93019 1.96160 1.95777 1.86337 1.86616 1.87958 2.10860 2.07752 2.09706 2.07795 2.09860 2.10663 -1.46747 0.67510 2.70818 1.63275 -2.50786 -0.47479 -1.67523 0.43190 2.42486 1.51120 -2.66485 -0.67190 -0.05395 3.08423 3.04298 -0.10202 -0.07776 3.06731 3.02898 -0.10913 -3.12390 0.01546 0.05182 -3.09200 -1.07777 1.02663 3.12169 3.08866 -1.09012 1.00494 1.00968 3.11408 -1.07404 -1.06759 1.01896 3.10766 3.12421 -1.07243 1.01628 1.11014 -3.08650 -0.99779 3.13911 0.00182 -0.00031 -3.13760 -3.13695 0.00952 0.00234 -3.13437 -0.00131 -3.14116 3.13602 -0.00383 -3.14006 -1.05944 1.06151 0.00592 2.08653 -2.07570 -0.00280 3.14147 3.13378 -0.00513 0.00088 -3.14144 3.14072 -0.00160 0.00120 -3.13966 3.14009 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000025 0.007435 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.121438e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 6 4 5 6 6 7 20 9 16 17 10 18 19 8 11 12 13 21 22 23 24 25 26 14 27 15 28 29 30 31 15 32 33 1.2722 1.4819 1.4766 1.4028 1.408 1.4237 1.0188 1.5436 1.1074 1.1024 1.5488 1.1054 1.1089 1.4335 1.4204 1.4134 1.5208 1.1031 1.1062 1.1058 1.1053 1.1042 1.1057 1.4105 1.0911 1.4133 1.097 1.1025 1.1101 1.1098 1.4121 1.0959 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 7 2 2 2 9 9 16 2 2 2 10 10 18 1 1 2 3 3 8 7 7 12 4 4 4 21 21 22 5 5 5 24 24 25 7 7 14 8 8 15 8 8 8 29 29 30 11 11 15 12 12 14 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 5 6 6 7 20 20 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 8 11 11 12 13 13 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 15 28 28 29 30 31 30 31 31 15 32 32 14 33 33 117.7402 117.3026 124.9137 127.9705 117.2134 114.7911 112.9356 108.0278 107.4284 110.6748 109.4452 108.1687 113.881 107.3753 110.1483 108.988 110.7112 105.3189 121.5516 123.5868 114.8613 117.0119 122.8735 120.1145 118.5285 121.1441 120.3269 109.899 111.7433 110.3147 108.5505 108.3316 107.9082 111.9124 110.4011 110.6099 107.3828 108.2362 108.159 119.8233 118.7766 121.3996 121.6617 118.6136 119.7247 110.5904 112.3918 112.1678 106.7635 106.9285 107.6918 120.815 119.0307 120.1541 119.0569 120.2402 120.7029 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 7 7 20 20 6 6 20 20 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 11 11 3 3 8 8 7 7 13 13 7 7 7 12 12 12 7 7 27 27 8 8 28 28 11 11 32 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 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 9 16 17 9 16 17 10 18 19 10 18 19 1 3 1 3 1 2 1 2 8 11 8 11 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 12 13 12 13 14 27 14 27 15 28 15 28 29 30 31 29 30 31 15 32 15 32 14 33 14 33 12 33 12 -84.2246 38.5189 154.9974 93.4955 -143.761 -27.2825 -95.9428 24.8133 138.9978 86.5279 -152.716 -38.5316 -3.0922 176.7158 174.447 -5.745 -4.4319 175.7645 173.6451 -6.1585 -178.9597 0.9104 2.924 -177.2058 -61.6722 58.8999 178.9428 177.0721 -62.3558 57.6871 57.9505 178.5226 -61.4345 -61.102 58.4473 178.1248 179.0482 -61.4025 58.275 63.657 -176.7937 -57.1163 179.8507 0.1052 -0.0232 -179.7686 -179.7316 0.5407 0.1346 -179.5931 -0.0676 -179.9736 179.68 -0.226 -179.8397 -60.6297 60.8892 0.4194 119.6294 -118.8517 -0.1582 179.9982 179.5622 -0.2814 0.0458 -179.9955 179.9508 -0.0905 0.0685 -179.8899 179.9104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.1411999999999 AuxInfo=1/0/N:9,10,13,4,5,15,14,12,11,8,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s7;s4;s5;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298068 0.000000 2.326251 2.407813 0.000000 2.729071 1.495771 3.762353 0.000000 3.641744 1.484044 2.878677 2.527886 0.000000 1.223351 1.419512 1.418613 2.478585 2.547694 0.000000 2.915772 3.765604 1.432018 5.004764 4.301585 2.528990 0.000000 4.318891 4.837635 2.450777 6.203556 5.047858 3.784734 1.422376 0.000000 3.781681 2.476856 4.725107 1.526956 3.244885 3.543424 5.960457 7.073102 0.000000 4.208552 2.516584 3.358250 3.322680 1.528136 3.213552 4.631327 5.301795 4.376591 0.000000 2.774494 4.400896 2.477578 5.351787 5.251393 2.992332 1.404772 2.447958 6.356509 5.540367 0.000000 5.253586 6.123455 3.725545 7.419887 6.427349 4.950555 2.426883 1.399494 8.303531 6.616761 2.794756 0.000000 5.138445 4.986957 2.896542 6.465215 4.775961 4.298285 2.554047 1.496541 7.212968 5.027388 3.833296 2.499552 0.000000 4.100980 5.790520 3.747495 6.734213 6.587336 4.385742 2.425932 2.814621 7.710116 6.808576 1.395354 2.415724 4.310768 0.000000 5.176832 6.530745 4.237663 7.655762 7.094272 5.201341 2.806206 2.437305 8.589772 7.277574 2.422489 1.397833 3.796189 1.396060 0.000000 3.499664 2.148139 4.367309 1.110888 2.666166 3.194497 5.647280 6.806025 2.185006 3.015929 6.028802 8.044273 6.985886 7.407701 8.313378 0.000000 2.219767 2.141704 3.915280 1.119607 3.434747 2.503362 4.938698 6.266081 2.177316 4.064023 4.984405 7.352363 6.776097 6.311915 7.381652 1.791657 0.000000 4.410314 2.113699 3.920058 2.610500 1.115143 3.431202 5.347039 6.077256 2.878917 2.179483 6.267793 7.465104 5.711974 7.619212 8.145733 2.604816 3.692433 0.000000 4.011446 2.124646 2.650614 3.413116 1.114287 2.810678 3.974559 4.460301 3.921873 2.183798 5.123469 5.859339 3.955748 6.373275 6.688257 3.732017 4.250028 1.777652 0.000000 3.212354 2.557524 1.021714 4.041974 2.483564 2.106472 2.092131 2.576258 4.877503 2.988957 3.364511 3.968383 2.443454 4.516615 4.761090 4.550126 4.446343 3.503619 1.937306 0.000000 3.635159 2.717001 4.587473 2.178638 3.656546 3.486560 5.687752 6.769721 1.099025 4.963018 6.035368 7.934793 6.971388 7.326340 8.185835 3.103315 2.545340 3.443705 4.080302 4.797719 0.000000 4.557269 2.783615 5.043579 2.192178 3.034712 4.060914 6.371355 7.340311 1.094837 4.223985 6.965896 8.643018 7.255598 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13240 0.85930 0.96492 0.83974 1.30052 1.05477 1.07392 0.43884 0.22308 0.38783 1.15924 0.83106 0.81804 0.72551 0.92802 0.93148 1.20007 0.07981 0.06586 0.44618 1.15909 0.83117 0.81331 0.77123 0.95624 0.99907 1.17022 0.14690 0.19922 0.47557 1.17433 0.81427 0.73143 0.63479 0.82147 0.90103 0.90392 0.07660 0.17030 0.11550 1.17433 0.81429 0.73300 0.63357 0.94414 0.77716 0.90583 0.21701 0.07649 0.11249 1.17442 0.81435 0.78929 0.13501 0.85754 0.86374 0.79582 0.07258 0.06273 0.14669 1.17437 0.81396 0.76211 0.34633 0.80663 0.93704 0.83526 -0.07033 -0.05949 0.15834 1.17431 0.81398 0.75148 0.35977 0.92301 0.87705 0.81396 -0.10883 -0.07667 0.17287 1.17423 0.81435 0.72890 0.66101 0.91625 0.92071 0.88314 0.20406 0.21301 0.14876 1.17421 0.81437 0.72711 0.66776 0.93423 0.91608 0.87667 0.23455 0.19932 0.12399 1.17431 0.81405 0.75137 0.53820 0.95251 0.90617 0.78445 0.04249 0.13882 0.22044 1.17437 0.81404 0.75367 0.52475 0.92152 0.91294 0.79373 0.09925 0.17368 0.24007 1.17416 0.81428 0.72253 0.73180 0.93676 0.89540 0.91813 0.29518 0.16728 0.20125 1.17438 0.81409 0.75370 0.53098 0.92418 0.91648 0.78294 -0.01771 0.14264 0.23283 1.17436 0.81415 0.75339 0.50548 0.93972 0.89783 0.79304 0.14388 0.01683 0.21454 0.51513 0.28354 0.49999 0.23305 0.51082 0.26491 0.51678 0.28545 0.49880 0.17580 0.51071 0.25001 0.51647 0.27934 0.51307 0.26856 0.51204 0.25024 0.51246 0.25949 0.51252 0.26580 0.50236 0.18828 0.52075 0.24908 0.51192 0.24133 0.51230 0.26230 0.51170 0.26012 0.51939 0.25264 0.52051 0.25248 -2.1871 4.0252 0.7713 4.6455 -78.8627 -88.0874 -93.6841 -2.1442 0.2388 2.7311 8.0154 -1.2093 -6.8061 -2.1442 0.2388 2.7311 7.7442 -5.3062 -15.5190 13.7138 -2.5470 -7.7466 -0.6583 -4.7650 -4.8705 9.9412 -3954.3156 -1078.5049 -371.9967 -12.1945 124.9586 -45.2856 -18.1071 139.9080 -31.8488 -826.3772 -802.7742 -239.9059 24.4328 32.7101 -11.8870 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 0 188.1411999999999 AuxInfo=1/0/N:9,10,13,4,5,15,14,12,11,8,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s7;s4;s5;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335442 0.000000 2.362875 2.368828 0.000000 2.758880 1.481945 3.725402 0.000000 3.707298 1.476586 2.843423 2.532497 0.000000 1.272247 1.402818 1.408043 2.463980 2.553289 0.000000 2.989618 3.739960 1.423676 5.000077 4.242488 2.544822 0.000000 4.401058 4.777304 2.436282 6.161407 4.905183 3.787803 1.433476 0.000000 3.464082 2.522242 4.574059 1.543590 3.321453 3.350663 5.758799 6.925404 0.000000 4.549749 2.535870 3.419507 3.451593 1.548769 3.402811 4.708919 5.146722 4.569944 0.000000 2.888592 4.443855 2.497928 5.437548 5.276201 3.062138 1.420405 2.472966 6.090367 5.848273 0.000000 5.368093 6.094096 3.727107 7.422135 6.308658 4.983391 2.446987 1.413377 8.138009 6.537568 2.821188 0.000000 5.185434 4.855272 2.866828 6.330145 4.519682 4.255341 2.573480 1.520827 7.125304 4.529027 3.873392 2.545832 0.000000 4.242481 5.842939 3.772604 6.844360 6.598884 4.469495 2.449474 2.841160 7.452569 7.096986 1.410522 2.435151 4.361903 0.000000 5.323640 6.557003 4.263038 7.731595 7.050453 5.275477 2.840385 2.468176 8.383693 7.404623 2.454465 1.413260 3.856547 1.412131 0.000000 3.725995 2.106708 4.410298 1.107385 2.640692 3.297229 5.755058 6.810113 2.194536 3.180062 6.315267 8.124617 6.794975 7.722477 8.537808 0.000000 2.342689 2.095240 3.890299 1.102387 3.398933 2.521807 4.991300 6.272283 2.175061 4.123909 5.177953 7.429539 6.656885 6.548970 7.565436 1.789656 0.000000 4.384963 2.092157 3.860414 2.560040 1.105414 3.376876 5.253075 5.931574 2.978940 2.175939 6.220688 7.326895 5.499184 7.560560 8.053601 2.450049 3.610425 0.000000 3.973551 2.130221 2.614442 3.370296 1.108861 2.759823 3.863329 4.323997 3.886355 2.200677 5.013388 5.707737 3.822919 6.240463 6.545216 3.668568 4.198718 1.760449 0.000000 3.240042 2.493559 1.018836 3.966475 2.394484 2.081510 2.069130 2.527206 4.850733 2.755960 3.370020 3.934591 2.365976 4.518324 4.754967 4.456285 4.340822 3.457013 2.010936 0.000000 3.050015 2.797810 4.373867 2.181394 3.782724 3.179266 5.369524 6.591569 1.103063 5.147770 5.519524 7.695370 6.977089 6.815542 7.809216 3.103513 2.497597 3.644556 4.115997 4.822847 0.000000 4.210336 2.806269 4.830643 2.207149 3.106683 3.820349 6.072154 7.087061 1.106219 4.439044 6.587659 8.349443 7.088390 7.937219 8.738047 2.576311 3.107413 2.476958 3.539362 4.913411 1.793566 0.000000 4.211057 3.470317 5.581985 2.188740 4.265577 4.285980 6.744492 7.958813 1.105777 5.368265 6.970246 9.151112 8.191569 8.320019 9.326834 2.524968 2.527784 3.811835 4.926208 5.886596 1.790739 1.788500 0.000000 4.389949 2.843413 2.959056 3.958840 2.213153 3.260654 4.065152 4.385708 5.201880 1.105295 5.237385 5.726027 3.797159 6.395081 6.614150 3.856761 4.413376 3.110340 2.592670 2.270702 5.626032 5.214340 6.044097 0.000000 4.760326 2.800001 4.107666 3.272410 2.193241 3.793321 5.413174 5.991833 4.523366 1.104225 6.409983 7.357455 5.499108 7.698706 8.123715 2.702956 3.845298 2.527370 3.114494 3.624223 5.251801 4.512400 5.135697 1.780517 0.000000 5.569639 3.481014 4.218105 4.360864 2.197028 4.373137 5.432855 5.644091 5.302018 1.105724 6.677708 7.018845 4.754475 7.863482 8.023812 3.997682 5.135746 2.511019 2.531967 3.391360 5.921117 4.969889 6.089300 1.791427 1.789687 0.000000 2.149351 4.138243 2.728960 4.877020 5.222305 2.748714 2.168026 3.453359 5.470621 5.909385 1.091142 3.912178 4.739522 2.187212 3.449662 5.815548 4.466113 6.077372 5.131929 3.727649 4.847070 6.107307 6.251217 5.422469 6.327728 6.839091 0.000000 6.407987 6.940433 4.598642 8.323401 6.979394 5.926528 3.438193 2.164729 9.045535 7.093543 3.918174 1.096990 2.729142 3.430559 2.176719 8.968249 8.396964 7.985405 6.303696 4.621683 8.641269 9.176387 10.083543 6.255796 7.966238 7.438678 5.009137 0.000000 6.243305 5.947430 3.954034 7.424935 5.529395 5.350508 3.482055 2.169705 8.201953 5.435520 4.642594 2.628944 1.102454 4.853058 4.041133 7.863477 7.756208 6.471318 4.786271 3.460209 8.040978 8.122233 9.275102 4.681583 6.414217 5.521373 5.602525 2.345169 0.000000 5.167175 4.589292 2.876107 6.035170 4.158607 4.156526 2.921146 2.198038 7.014870 3.822635 4.260177 3.292623 1.110065 4.899504 4.524750 6.348132 6.356970 5.173420 3.669460 2.198916 7.020541 7.003305 8.036371 2.960520 4.727386 4.038432 5.010213 3.503792 1.775834 0.000000 5.181401 4.551397 2.878154 6.022014 4.035222 4.150051 2.919281 2.195065 6.635849 4.282615 4.255418 3.285489 1.109814 4.891086 4.515527 6.492378 6.503534 4.892964 3.150770 2.242519 6.498050 6.454929 7.728426 3.797830 5.338275 4.396241 5.008826 3.496618 1.777530 1.792404 0.000000 4.659626 6.537270 4.658782 7.380834 7.436182 5.137646 3.437192 3.937057 7.915936 7.988438 2.165855 3.432621 5.457820 1.095924 2.179440 8.303305 6.961372 8.358300 7.141810 5.486346 7.198500 8.492709 8.698815 7.314693 8.514937 8.811280 2.510986 4.342076 5.929102 5.975361 5.966563 0.000000 6.336935 7.648251 5.358057 8.804275 8.138669 6.354958 3.935576 3.456197 9.430551 8.468276 3.448590 2.180779 4.726156 2.184694 1.095200 9.620489 8.604401 9.139624 7.609224 5.828898 8.815976 9.793069 10.360294 7.650737 9.189109 9.061273 4.360015 2.508765 4.714444 5.418260 5.408149 2.521845 0.000000 1.0881384 0.3309701 0.2662741 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7341 LenP2D= 24173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.76D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.575548451348 -651.544775535888 0.030772915460 -651.825265869235 -0.280490333347 -651.815809322422 0.009456546813 -651.911567250127 -0.095757927705 -651.952041148854 -0.040473898727 -651.952742985718 -0.000701836864 -651.952889700923 -0.000146715204 -651.952894104382 -0.000004403459 -651.953040881064 -0.000146776682 -651.953040688492 0.000000192571 -651.953041220073 -0.000000531581 -651.953041294326 -0.000000074253 -651.953041322428 -0.000000028102 -651.953041324515 -0.000000002087 -651.953041324564 -0.000000000049 -651.953041324566 -0.000000000002 -651.953041325 17 6.490613497186e+02 -3.499500220978e+03 1.207389962474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.60452155e-01 1.58364318e+00 3.03470021e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007602512 -0.060644662 -0.017012832 -0.000530501 0.002066268 -0.011180055 -0.001551598 -0.001118649 0.002877613 0.007174153 -0.004928755 -0.001544122 0.001267943 -0.003652270 0.011087659 -0.010341728 0.055327734 0.019144818 -0.012861958 0.006102082 0.000771930 0.000076387 0.000648488 0.000270402 -0.001806888 -0.004254038 0.003915237 -0.000170444 0.002807440 -0.006907247 -0.008246985 -0.015227616 -0.006220960 0.004663039 0.001425480 0.000569517 -0.001413083 0.007272123 0.003325547 0.003157062 -0.006154435 -0.002262201 0.012165804 -0.002701076 -0.001591866 0.001218530 0.001375726 0.000912668 0.000454244 0.011482118 0.004314542 0.006201710 -0.001423900 -0.001775182 -0.004127958 0.000254601 -0.000871130 0.000006513 -0.002288556 -0.001090919 0.003491438 -0.001622042 0.000522699 -0.003393702 0.006482333 0.001940383 -0.005797416 -0.003436469 -0.001456920 0.005172030 -0.001028089 -0.000343048 -0.004423412 -0.002879037 -0.001493245 -0.001635432 0.006625815 0.001285932 0.002583296 0.005151066 0.001911062 0.002311268 0.004011897 0.001563342 0.002585899 -0.000348688 -0.000435143 -0.005372261 0.004662645 -0.002898544 -0.005143103 0.000982752 0.004963207 0.000833125 -0.003851264 -0.001598238 0.005851514 -0.001119022 -0.000694904 0.060644662 0.009813662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.962555555966 -651.962584210393 -0.000028654427 -651.962584041061 0.000000169332 -651.962584283550 -0.000000242489 -651.962584289484 -0.000000005934 -651.962584293151 -0.000000003667 -651.962584293532 -0.000000000382 -651.962584293549 -0.000000000017 -651.962584293568 -0.000000000019 -651.962584294 9 6.486058229409e+02 -3.491759287492e+03 1.203736050405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 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 -18.719919 -14.031292 -14.024554 -10.019270 -9.951746 -9.943750 -9.929484 -9.910585 -9.905419 -9.903919 -9.896052 -9.892285 -9.890474 -9.885191 -9.884373 -0.951482 -0.860624 -0.845120 -0.761913 -0.706409 -0.697338 -0.681634 -0.655025 -0.621479 -0.594177 -0.584600 -0.550323 -0.528926 -0.502224 -0.485720 -0.467096 -0.438141 -0.417207 -0.413084 -0.399348 -0.391490 -0.388645 -0.381575 -0.373537 -0.363211 -0.357689 -0.351903 -0.347618 -0.345018 -0.338915 -0.328235 -0.318518 -0.309331 -0.304401 -0.299848 -0.292074 -0.259946 -0.210741 -0.204589 -0.197390 -0.179037 -0.028314 -0.023833 0.021272 0.035181 0.077316 0.088006 0.093062 0.099090 0.102042 0.108612 0.113294 0.121672 0.129728 0.135557 0.139497 0.145273 0.149317 0.151688 0.153529 0.163968 0.167009 0.171625 0.177954 0.188240 0.197805 0.199824 0.203773 0.209832 0.216611 0.233789 0.239926 0.245439 0.248431 0.257007 0.265625 0.279119 0.288316 0.293629 0.298618 0.299573 0.304334 0.322959 0.330078 0.341106 0.345574 0.350606 0.362402 0.368820 0.376470 0.380215 0.385907 0.394768 0.397360 0.400804 0.401641 0.418239 0.422735 0.424991 0.438126 0.457609 0.461590 0.480418 0.489755 0.507969 0.513000 0.534545 0.540585 0.585468 0.601931 0.618951 0.631443 0.633364 0.650566 0.673804 0.709314 0.718645 0.734914 0.765596 0.792272 0.821491 0.845392 0.865104 0.870288 0.900163 0.917760 0.931766 0.943354 0.962297 0.976903 0.989481 1.022993 1.032520 1.042256 1.055989 1.062598 1.071855 1.078981 1.096316 1.105256 1.114451 1.119925 1.146114 1.156256 1.165204 1.182335 1.235933 1.257075 1.280915 1.345924 1.387647 1.433422 1.450637 1.485689 1.534537 1.747774 22.310245 22.408738 22.501418 22.529919 22.559291 22.593669 22.610276 22.633117 22.641177 22.671165 22.707098 22.794432 31.502411 31.545458 41.580152 29.117617 22.044632 22.046706 15.959812 15.959222 15.956544 15.959196 15.955511 15.957159 15.955927 15.955190 15.955751 15.956043 15.957268 15.954203 2.286858 2.197766 1.876224 1.553610 1.445735 1.494675 1.556746 1.636944 1.525633 1.536726 1.462642 1.430611 1.518588 1.574137 1.333948 1.323244 1.158301 1.250508 1.167986 1.308903 1.225477 1.036106 1.077611 1.306520 1.399465 1.249623 1.267586 1.234442 1.472851 1.503629 1.238542 1.231261 1.151823 1.302363 1.319410 1.423175 1.465814 1.177904 2.256784 2.101084 1.530871 1.656908 1.403717 1.918747 1.411287 1.032732 1.522980 1.183489 1.259887 1.440330 1.275413 1.694796 1.165983 1.073192 1.227115 1.271622 1.165983 1.156415 1.211366 1.068303 1.102451 1.207121 1.112728 1.051645 1.270319 1.309216 1.847432 1.305219 1.332042 1.586144 1.561498 1.333439 1.199486 1.424169 1.288395 1.373085 1.244297 1.586217 1.383205 1.398809 1.448896 1.972787 1.505366 1.568192 1.658912 1.964241 1.704604 2.445810 1.789898 1.479137 1.727473 2.126386 1.921761 2.155476 1.654189 2.022620 1.784235 1.804422 2.030047 2.179578 1.985983 2.015391 2.303124 2.187796 2.069618 1.922704 1.602113 2.724014 2.401138 1.978439 2.132885 2.167130 3.194260 2.100617 2.318799 2.477963 2.866967 2.458811 2.371459 2.665355 2.668880 2.578009 2.866867 3.067654 3.000433 2.967420 2.922264 2.902347 2.830244 2.950083 2.911298 2.756690 2.718256 2.760879 2.699133 2.832253 2.651014 2.717780 2.614912 2.669642 2.610988 2.612943 2.734400 2.646732 2.699032 2.644634 2.849238 2.851734 2.994103 2.809237 3.142186 3.121514 3.457939 2.977148 3.875784 5.077786 57.410362 57.395357 57.407941 57.409179 57.410334 57.405372 57.378769 57.394073 57.384480 57.394995 57.395031 57.382275 80.071779 80.071831 105.844384 6.486058229409D+02 PT2436S 2017-12-16T11:05:42.000+01:00 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.275320 -0.185268 -0.522040 -0.343629 -0.388307 0.287829 0.295790 0.299084 -0.664412 -0.668297 -0.322813 -0.408007 -0.856755 -0.254500 -0.253224 0.201324 0.266955 0.224270 0.197768 0.325399 0.239285 0.204191 0.218365 0.237725 0.228053 0.221684 0.309361 0.230177 0.246749 0.225398 0.228183 0.227970 0.227012 0.00000 -9.94375 -9.92948 -9.91058 -9.90542 -9.90392 -9.89605 -9.89229 -9.89047 -9.88519 -9.88437 -0.95148 -0.86062 -0.84512 -0.76191 -0.70641 -0.69734 -0.68163 -0.65502 -0.62148 -0.59418 -0.58460 -0.55032 -0.52893 -0.50222 -0.48572 -0.46710 -0.43814 -0.41721 -0.41308 -0.39935 -0.39149 -0.38864 -0.38158 -0.37354 -0.36321 -0.35769 -0.35190 -0.34762 -0.34502 -0.33891 -0.32823 -0.31852 -0.30933 -0.30440 -0.29985 -0.29207 -0.25995 -0.21074 -0.20459 -0.19739 -0.17904 -0.02831 -0.02383 0.02127 0.03518 0.07732 0.08801 0.09306 0.09909 0.10204 0.10861 0.11329 0.12167 0.12973 0.13556 0.13950 0.14527 0.14932 0.15169 0.15353 0.16397 0.16701 0.17163 0.17795 0.18824 0.19780 0.19982 0.20377 0.20983 0.21661 0.23379 0.23993 0.24544 0.24843 0.25701 0.26562 0.27912 0.28832 0.29363 0.29862 0.29957 0.30433 0.32296 0.33008 0.34111 0.34557 0.35061 0.36240 0.36882 0.37647 0.38022 0.38591 0.39477 0.39736 0.40080 0.40164 0.41824 0.42273 0.42499 0.43813 0.45761 0.46159 0.48042 0.48975 0.50797 0.51300 0.53454 0.54059 0.58547 0.60193 0.61895 0.63144 0.63336 0.65057 0.67380 0.70931 0.71864 0.73491 0.76560 0.79227 0.82149 0.84539 0.86510 0.87029 0.90016 0.91776 0.93177 0.94335 0.96230 0.97690 0.98948 1.02299 1.03252 1.04226 1.05599 1.06260 1.07186 1.07898 1.09632 1.10526 1.11445 1.11993 1.14611 1.15626 1.16520 1.18234 1.23593 1.25708 1.28092 1.34592 1.38765 1.43342 1.45064 1.48569 1.53454 1.74777 22.31025 22.40874 22.50142 22.52992 22.55929 22.59367 22.61028 22.63312 22.64118 22.67117 22.70710 22.79443 31.50241 31.54546 41.58015 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 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 -18.71992 -14.03129 -14.02455 -10.01927 -9.95175 -9.94375 -9.92948 -9.91058 -9.90542 -9.90392 -9.89605 -9.89229 -9.89047 -9.88519 -9.88437 -0.95148 -0.86062 -0.84512 -0.76191 -0.70641 -0.69734 -0.68163 -0.65502 -0.62148 -0.59418 -0.58460 -0.55032 -0.52893 -0.50222 -0.48572 -0.46710 -0.43814 -0.41721 -0.41308 -0.39935 -0.39149 -0.38864 -0.38158 -0.37354 -0.36321 -0.35769 -0.35190 -0.34762 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13249 0.85923 0.96766 0.86308 1.29785 1.01417 1.07815 0.44913 0.23769 0.41102 1.15916 0.83115 0.81382 0.69953 0.94114 0.95509 1.18869 0.07826 0.08322 0.41848 1.15907 0.83118 0.81385 0.76555 0.96153 0.98844 1.18509 0.13594 0.17648 0.49927 1.17433 0.81428 0.73488 0.62272 0.81183 0.90295 0.91407 0.08831 0.14853 0.13485 1.17432 0.81430 0.73216 0.63790 0.95678 0.77938 0.89741 0.23054 0.05741 0.12757 1.17446 0.81441 0.78865 0.13501 0.84673 0.85850 0.79347 0.10220 0.04888 0.15931 1.17439 0.81399 0.76202 0.35887 0.80495 0.94823 0.81524 -0.07477 -0.10794 0.19325 1.17435 0.81400 0.74948 0.39149 0.91606 0.87437 0.80263 -0.09316 -0.12012 0.22002 1.17426 0.81438 0.72734 0.67367 0.92121 0.91035 0.87360 0.22187 0.19831 0.14225 1.17426 0.81437 0.72659 0.67650 0.92401 0.89391 0.88711 0.23209 0.16700 0.15346 1.17434 0.81407 0.75172 0.54550 0.94282 0.91660 0.76907 0.04625 0.13688 0.23965 1.17440 0.81407 0.75328 0.53672 0.91396 0.92559 0.77030 0.08868 0.15490 0.25634 1.17419 0.81427 0.72061 0.74595 0.93035 0.88455 0.91434 0.28782 0.16850 0.20772 1.17441 0.81412 0.75402 0.54013 0.91586 0.93143 0.75712 -0.01922 0.11805 0.24875 1.17439 0.81418 0.75255 0.51985 0.93360 0.90419 0.77441 0.14091 -0.00665 0.24878 0.51661 0.28021 0.50867 0.22953 0.51478 0.25153 0.51535 0.27182 0.50109 0.15640 0.50848 0.23955 0.51128 0.28857 0.50907 0.27547 0.51112 0.27244 0.50917 0.26106 0.50857 0.27223 0.50503 0.18507 0.51738 0.25867 0.51041 0.24364 0.50819 0.27014 0.50764 0.26834 0.51620 0.26030 0.51628 0.25998 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.310473 -0.168533 -0.516389 -0.346740 -0.407769 0.278392 0.311776 0.270883 -0.657245 -0.649295 -0.336891 -0.388266 -0.848310 -0.234691 -0.256214 0.203183 0.261803 0.233691 0.212829 0.342512 0.251974 0.200159 0.215460 0.216443 0.229780 0.219200 0.309899 0.223949 0.245946 0.221668 0.224024 0.223502 0.223743 0.00000 -8.79815776e-01 1.77465112e+00 3.65180627e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2363 4.5107 0.9282 5.1195 -78.1350 -88.3242 -95.0441 -3.3965 -0.9379 0.8876 9.0327 -1.1564 -7.8763 -3.3965 -0.9379 0.8876 6.9250 2.8181 -15.7083 20.0916 0.0597 -4.9052 -4.2951 -0.4470 -2.9062 3.6135 -3828.9204 -1249.2917 -263.0460 5.1055 105.2972 -28.9065 13.2471 107.1267 7.1250 -832.4896 -781.4267 -259.2740 22.0542 25.1424 0.3471 0 -651.9625843 4.472E-9 3.518E-5 6.7156248,-0.8597537,-5.8558711,-2.5251862,-0.6972809,0.6599214 C01 [X(C12H18N2O1)] -0.8798158 1.7746511 0.3651806 @ -0.000050961 0.000104841 0.000024292 -0.000101884 -0.000033570 -0.000048358 -0.000025427 0.000084007 0.000024688 0.000035230 0.000074906 0.000037109 -0.000007220 0.000040034 0.000053746 0.000036215 -0.000169553 -0.000033187 0.000048100 -0.000037329 0.000002369 -0.000052995 0.000027989 0.000006667 0.000019910 0.000006816 -0.000099073 -0.000002768 -0.000030922 0.000025603 -0.000023604 -0.000012590 0.000006046 0.000028215 0.000009789 -0.000017534 0.000012944 -0.000021641 -0.000017569 -0.000009346 -0.000039760 -0.000009089 0.000024921 0.000024347 0.000009501 0.000006575 -0.000017423 0.000003890 0.000017405 -0.000014410 0.000038359 0.000008582 -0.000007456 -0.000023812 -0.000025722 -0.000014349 0.000005855 0.000051628 -0.000030363 -0.000018868 0.000004007 -0.000012641 0.000036459 0.000003506 0.000008976 0.000038797 -0.000026313 -0.000006722 0.000011458 0.000004041 0.000015895 -0.000034150 -0.000006167 -0.000005312 -0.000030936 -0.000001057 0.000018953 -0.000014409 0.000015100 0.000008482 0.000008883 0.000006425 0.000005221 -0.000000441 0.000004467 0.000011865 0.000009329 -0.000003008 0.000007350 -0.000020690 -0.000011718 0.000016014 0.000007696 0.000005728 -0.000006170 0.000013318 0.000015193 -0.000005274 0.000004047 188.1411999999999 AuxInfo=1/0/N:9,10,13,4,5,15,14,12,11,8,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s7;s4;s5;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000236228 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 188.1411999999999 0 1 AuxInfo=1/0/N:9,10,13,4,5,15,14,12,11,8,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s7;s4;s5;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28766.inp" -scrdir="/scratch/" chk=000236228-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 000236228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000189 0.000045 0.093792 0.030146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.085805e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.4548313437 186 432 186 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.1411999999999 AuxInfo=1/0/N:9,10,13,4,5,15,14,12,11,8,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s7;s4;s5;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335443 0.000000 2.362875 2.368829 0.000000 2.758880 1.481944 3.725402 0.000000 3.707297 1.476586 2.843423 2.532497 0.000000 1.272247 1.402818 1.408043 2.463979 2.553289 0.000000 2.989618 3.739961 1.423676 5.000077 4.242488 2.544823 0.000000 4.401059 4.777304 2.436282 6.161407 4.905183 3.787803 1.433476 0.000000 3.464081 2.522242 4.574059 1.543591 3.321453 3.350663 5.758800 6.925404 0.000000 4.549749 2.535870 3.419508 3.451593 1.548769 3.402810 4.708920 5.146723 4.569944 0.000000 2.888592 4.443855 2.497928 5.437548 5.276201 3.062138 1.420405 2.472966 6.090367 5.848274 0.000000 5.368094 6.094096 3.727107 7.422135 6.308658 4.983391 2.446987 1.413377 8.138009 6.537568 2.821188 0.000000 5.185434 4.855272 2.866828 6.330144 4.519682 4.255341 2.573479 1.520827 7.125304 4.529027 3.873391 2.545832 0.000000 4.242481 5.842939 3.772604 6.844360 6.598883 4.469495 2.449473 2.841159 7.452570 7.096986 1.410522 2.435151 4.361902 0.000000 5.323640 6.557003 4.263038 7.731595 7.050453 5.275477 2.840385 2.468176 8.383694 7.404624 2.454465 1.413261 3.856547 1.412131 0.000000 3.725995 2.106708 4.410299 1.107385 2.640692 3.297229 5.755059 6.810114 2.194536 3.180062 6.315268 8.124617 6.794975 7.722477 8.537809 0.000000 2.342689 2.095240 3.890299 1.102386 3.398933 2.521807 4.991300 6.272283 2.175061 4.123909 5.177953 7.429539 6.656885 6.548971 7.565437 1.789655 0.000000 4.384962 2.092156 3.860414 2.560040 1.105414 3.376875 5.253075 5.931574 2.978941 2.175939 6.220688 7.326895 5.499184 7.560559 8.053601 2.450049 3.610424 0.000000 3.973551 2.130221 2.614442 3.370296 1.108861 2.759823 3.863329 4.323998 3.886356 2.200677 5.013388 5.707737 3.822918 6.240463 6.545216 3.668569 4.198718 1.760449 0.000000 3.240042 2.493559 1.018836 3.966475 2.394483 2.081509 2.069130 2.527207 4.850732 2.755960 3.370020 3.934592 2.365977 4.518324 4.754968 4.456285 4.340821 3.457012 2.010936 0.000000 3.050015 2.797810 4.373867 2.181394 3.782724 3.179266 5.369524 6.591570 1.103063 5.147770 5.519524 7.695370 6.977089 6.815543 7.809216 3.103513 2.497597 3.644556 4.115997 4.822847 0.000000 4.210336 2.806269 4.830644 2.207150 3.106683 3.820349 6.072155 7.087061 1.106219 4.439044 6.587659 8.349443 7.088390 7.937220 8.738047 2.576311 3.107414 2.476959 3.539362 4.913411 1.793566 0.000000 4.211057 3.470317 5.581985 2.188739 4.265577 4.285979 6.744492 7.958813 1.105776 5.368265 6.970246 9.151112 8.191569 8.320019 9.326834 2.524967 2.527783 3.811835 4.926208 5.886595 1.790739 1.788500 0.000000 4.389950 2.843413 2.959057 3.958840 2.213153 3.260654 4.065152 4.385709 5.201881 1.105295 5.237386 5.726027 3.797160 6.395082 6.614150 3.856761 4.413376 3.110339 2.592670 2.270702 5.626032 5.214340 6.044096 0.000000 4.760326 2.800001 4.107666 3.272410 2.193241 3.793320 5.413174 5.991833 4.523367 1.104225 6.409984 7.357455 5.499108 7.698706 8.123716 2.702957 3.845298 2.527369 3.114493 3.624223 5.251801 4.512399 5.135696 1.780517 0.000000 5.569639 3.481014 4.218105 4.360864 2.197028 4.373136 5.432855 5.644091 5.302018 1.105724 6.677708 7.018846 4.754475 7.863482 8.023813 3.997682 5.135746 2.511019 2.531967 3.391360 5.921116 4.969889 6.089300 1.791426 1.789687 0.000000 2.149351 4.138243 2.728959 4.877019 5.222305 2.748715 2.168026 3.453358 5.470621 5.909385 1.091142 3.912178 4.739521 2.187212 3.449662 5.815548 4.466113 6.077371 5.131929 3.727649 4.847070 6.107307 6.251216 5.422469 6.327727 6.839090 0.000000 6.407987 6.940433 4.598641 8.323401 6.979394 5.926528 3.438193 2.164728 9.045535 7.093543 3.918173 1.096990 2.729141 3.430559 2.176719 8.968250 8.396964 7.985404 6.303695 4.621683 8.641268 9.176387 10.083542 6.255796 7.966238 7.438678 5.009136 0.000000 6.243305 5.947430 3.954034 7.424935 5.529395 5.350508 3.482055 2.169705 8.201953 5.435520 4.642593 2.628944 1.102454 4.853057 4.041133 7.863478 7.756208 6.471318 4.786271 3.460209 8.040978 8.122233 9.275102 4.681583 6.414217 5.521373 5.602524 2.345168 0.000000 5.167175 4.589292 2.876106 6.035169 4.158607 4.156525 2.921146 2.198039 7.014870 3.822635 4.260177 3.292623 1.110066 4.899504 4.524751 6.348132 6.356969 5.173419 3.669459 2.198916 7.020541 7.003305 8.036370 2.960520 4.727385 4.038432 5.010212 3.503792 1.775835 0.000000 5.181401 4.551397 2.878154 6.022013 4.035222 4.150050 2.919281 2.195065 6.635849 4.282615 4.255417 3.285489 1.109814 4.891086 4.515527 6.492378 6.503534 4.892964 3.150769 2.242519 6.498049 6.454929 7.728425 3.797830 5.338275 4.396241 5.008826 3.496617 1.777531 1.792405 0.000000 4.659627 6.537271 4.658782 7.380835 7.436182 5.137647 3.437193 3.937057 7.915937 7.988439 2.165856 3.432621 5.457820 1.095924 2.179440 8.303306 6.961372 8.358300 7.141810 5.486347 7.198500 8.492710 8.698815 7.314694 8.514938 8.811281 2.510987 4.342077 5.929102 5.975361 5.966564 0.000000 6.336935 7.648251 5.358056 8.804275 8.138669 6.354959 3.935575 3.456196 9.430551 8.468277 3.448589 2.180779 4.726156 2.184693 1.095200 9.620489 8.604401 9.139623 7.609224 5.828898 8.815976 9.793069 10.360293 7.650737 9.189109 9.061273 4.360015 2.508766 4.714444 5.418260 5.408149 2.521845 0.000000 C12H18N2O 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 0 188.1411999999999 AuxInfo=1/0/N:9,10,13,4,5,15,14,12,11,8,7,6,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1NNCCC3C3C3CCC3C3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s1s2s3;s3;s7;s4;s5;s7;s8;s8;s11;s12s14;s4;s4;s5;s5;s3;s9;s9;s9;s10;s10;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0881385 0.3309700 0.2662741 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40272 LenC2= 7341 LenP2D= 24173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.76D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -651.595811047717 -651.511636925836 0.084174121880 -651.822599329626 -0.310962403790 -651.842392411793 -0.019793082167 -651.941166578352 -0.098774166559 -651.961326083991 -0.020159505639 -651.962375217528 -0.001049133538 -651.962515392344 -0.000140174816 -651.962518112848 -0.000002720504 -651.962599852525 -0.000081739677 -651.962599841257 0.000000011268 -651.962600148591 -0.000000307334 -651.962600202679 -0.000000054088 -651.962600233821 -0.000000031142 -651.962600234963 -0.000000001141 -651.962600234989 -0.000000000026 -651.962600235011 -0.000000000022 -651.962600235 17 6.486057654678e+02 -3.491759157066e+03 1.203735960019e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511320. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 3.52D+02 1.39D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 9.67D+01 2.18D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 2.83D-01 5.10D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 1.09D-04 1.13D-03. 52 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.49D-08 9.24D-06. 5 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 7.67D-13 8.27D-08. 2 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 3.95D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 455 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.281 -5.838 156.764 1.173 7.267 87.158 342.960 -12.790 300.295 5.582 27.848 137.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1852.200S 2017-12-16T11:13:38.000+01:00 -18.71992 -14.03129 -14.02455 -10.01927 -9.95175 -9.94375 -9.92948 -9.91059 -9.90542 -9.90392 -9.89606 -9.89229 -9.89048 -9.88519 -9.88438 -0.95148 -0.86062 -0.84512 -0.76191 -0.70641 -0.69734 -0.68164 -0.65503 -0.62148 -0.59418 -0.58460 -0.55032 -0.52893 -0.50223 -0.48572 -0.46710 -0.43814 -0.41721 -0.41308 -0.39935 -0.39149 -0.38865 -0.38158 -0.37354 -0.36321 -0.35769 -0.35190 -0.34762 -0.34502 -0.33892 -0.32824 -0.31852 -0.30933 -0.30440 -0.29985 -0.29208 -0.25995 -0.21074 -0.20459 -0.19739 -0.17904 -0.02831 -0.02384 0.02127 0.03518 0.07732 0.08800 0.09305 0.09908 0.10203 0.10861 0.11329 0.12167 0.12973 0.13555 0.13949 0.14527 0.14932 0.15169 0.15353 0.16397 0.16700 0.17163 0.17795 0.18823 0.19780 0.19982 0.20377 0.20983 0.21660 0.23378 0.23992 0.24539 0.24843 0.25702 0.26561 0.27911 0.28831 0.29361 0.29860 0.29957 0.30433 0.32296 0.33008 0.34108 0.34558 0.35060 0.36240 0.36882 0.37648 0.38020 0.38590 0.39476 0.39735 0.40080 0.40164 0.41824 0.42272 0.42498 0.43811 0.45761 0.46160 0.48041 0.48975 0.50798 0.51299 0.53455 0.54059 0.58546 0.60194 0.61895 0.63144 0.63337 0.65056 0.67382 0.70933 0.71865 0.73491 0.76559 0.79226 0.82150 0.84540 0.86511 0.87029 0.90016 0.91776 0.93176 0.94336 0.96229 0.97690 0.98947 1.02299 1.03251 1.04225 1.05598 1.06259 1.07186 1.07898 1.09632 1.10526 1.11444 1.11993 1.14612 1.15625 1.16521 1.18234 1.23594 1.25707 1.28091 1.34592 1.38765 1.43342 1.45063 1.48569 1.53452 1.74777 22.31024 22.40874 22.50142 22.52992 22.55929 22.59367 22.61027 22.63312 22.64118 22.67116 22.70709 22.79443 31.50242 31.54546 41.58015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.310415 -0.168447 -0.516304 -0.346894 -0.407822 0.278252 0.311733 0.270843 -0.657210 -0.649308 -0.336899 -0.388258 -0.848287 -0.234692 -0.256192 0.203209 0.261841 0.233703 0.212835 0.342501 0.251976 0.200156 0.215461 0.216448 0.229792 0.219211 0.309940 0.223953 0.245948 0.221664 0.224018 0.223508 0.223737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N C C C C C C C C C C C C -0.310415 -0.168447 -0.173803 0.118156 0.038716 0.278252 0.311733 0.270843 0.010383 0.016143 -0.026959 -0.164305 -0.156657 -0.011185 -0.032455 0.00000 -8.84836880e-01 1.77846163e+00 3.33057754e-01 2.12281460e+02 -5.83802046e+00 1.56763883e+02 1.17329104e+00 7.26701103e+00 8.71579817e+01 -10.3758 -9.1336 0.0004 0.0005 0.0007 8.3047 19.7276 44.8652 61.2397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6181 44.5951 61.1268 69.7164 80.4687 119.7044 130.9033 173.0356 189.6318 199.9889 224.1231 251.8156 267.2200 285.5939 323.2830 367.3418 416.5747 420.1319 442.7512 489.6259 506.4229 534.7276 558.1426 589.9323 618.0194 701.5158 726.4438 752.6758 764.1053 779.6023 780.4742 827.4327 843.3057 879.1317 932.6921 948.9897 960.0005 978.5578 994.4908 1038.1558 1041.3135 1046.0693 1072.6867 1081.7434 1095.0025 1111.8274 1157.4835 1171.4971 1194.4731 1216.3191 1249.7357 1272.0190 1295.5743 1302.8463 1336.0769 1360.7255 1368.4395 1385.8904 1387.3817 1390.7383 1397.9319 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