Gaussian 09 GINC-KIMIK2028 CBGUSER 000209159 EM64L-G09RevD.01 12-Nov-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 206.1332999999999 0 1 AuxInfo=1/0/N:9,10,16,5,6,14,12,15,8,13,11,7,4,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1OONCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s3s8;s8;s2s11;s12;s13s14;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s14;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31765.inp" -scrdir="/scratch/" chk=000209159.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 000209159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 16 16 16 7 13 16 11 30 5 6 7 9 17 18 10 19 20 8 11 12 21 22 23 24 25 26 13 14 27 15 15 28 29 31 32 33 1.2442 1.3749 1.4513 1.3604 1.039 1.4942 1.4851 1.3864 1.5266 1.1189 1.1111 1.5279 1.1147 1.1155 1.4879 1.4083 1.4077 1.0947 1.0996 1.0963 1.0964 1.1022 1.0961 1.4284 1.388 1.0943 1.396 1.4036 1.0888 1.0902 1.0952 1.0947 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 5 5 6 4 4 4 9 9 17 4 4 4 10 10 19 1 1 4 7 7 11 5 5 5 21 21 22 6 6 6 24 24 25 3 3 8 8 8 14 2 2 11 12 12 15 13 13 14 2 2 2 31 31 32 2 3 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 16 16 16 16 30 6 7 7 9 17 18 17 18 18 10 19 20 19 20 20 4 8 8 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 8 13 13 14 27 27 11 15 15 15 28 28 14 29 29 31 32 33 32 33 33 118.1321 111.269 116.3237 118.114 125.1566 111.8283 108.3633 108.5234 109.68 110.9622 107.3436 111.7666 109.8428 108.52 110.6187 109.9664 105.9389 118.2175 119.1434 122.6066 117.2339 123.5311 119.135 112.5587 110.9719 110.845 107.4025 107.707 107.1156 112.1266 111.2758 111.0399 106.9866 107.5744 107.6068 123.0692 117.2388 119.692 120.6785 119.4982 119.812 127.0337 113.2135 119.7527 120.5706 120.3189 119.1098 119.8619 119.1408 120.9894 110.0686 110.1653 101.6354 110.8369 111.8975 111.8862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 13 13 13 30 30 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 7 7 12 12 7 7 11 11 3 3 8 8 8 8 27 27 2 2 11 11 12 12 28 28 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 16 16 16 11 11 5 5 5 5 5 5 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 14 14 14 14 15 15 15 15 15 15 15 15 11 15 31 32 33 8 13 9 17 18 9 17 18 10 19 20 10 19 20 1 8 1 8 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 3 13 3 13 14 27 14 27 2 15 2 15 15 28 15 28 14 29 14 29 13 29 13 29 -5.0788 175.016 62.2969 -60.2232 -178.9777 -15.1152 164.8313 80.657 -158.3322 -42.0703 -92.4133 28.5976 144.8594 84.4308 -152.3935 -37.0036 -103.048 20.1277 135.5175 4.3332 -177.7608 -168.0661 9.8399 -60.0515 60.3506 179.2453 179.7044 -59.8935 59.0012 61.2764 -178.3214 -59.4268 -56.3871 63.3993 -176.7606 -179.1218 -59.3353 60.5047 64.2074 -176.0061 -56.1661 32.2345 -144.0922 -145.6529 38.0204 -3.2882 176.7665 173.2064 -6.7388 -178.7897 2.4381 4.9496 -173.8226 4.3667 -175.7336 -175.6849 4.2148 -0.5306 179.7702 178.2377 -1.4615 -179.8759 -0.8852 0.2112 179.2019 -2.0699 178.9584 177.6329 -1.3388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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= 8515 NPrTT= 43165 LenC2= 7791 LenP2D= 25702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.76D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00372 0.00411 0.00467 0.00542 0.00704 0.00897 0.01116 0.01677 0.01910 0.02008 0.02090 0.02094 0.02108 0.02153 0.02172 0.02305 0.03787 0.04148 0.04712 0.04995 0.05335 0.05415 0.05511 0.05578 0.05713 0.05765 0.09377 0.09632 0.09803 0.10193 0.10774 0.12817 0.13131 0.15359 0.15551 0.15890 0.15970 0.15991 0.16004 0.16006 0.16033 0.16093 0.16166 0.16271 0.16670 0.18454 0.21702 0.22126 0.22660 0.22813 0.23400 0.24206 0.24767 0.25368 0.26506 0.27865 0.29649 0.29854 0.31606 0.32010 0.32363 0.32495 0.32738 0.33209 0.33355 0.33638 0.33719 0.33971 0.34025 0.34107 0.34186 0.34190 0.34242 0.34255 0.34379 0.34820 0.34996 0.35334 0.38500 0.38791 0.39705 0.42724 0.43869 0.44496 0.46410 0.47826 0.48454 0.55627 0.60615 0.70149 0.73777 1.15072 RFO step: Lambda=-6.28663391D-08. 1 2 0.00122382 0.00000091 0.00000078 0.00000006 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 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 2.47244 2.64696 2.79479 2.60746 1.98303 2.81834 2.80431 2.61220 2.91690 2.08192 2.08879 2.91727 2.08037 2.09461 2.81948 2.72916 2.69305 2.08934 2.08257 2.08854 2.08745 2.08618 2.08870 2.70775 2.65436 2.06341 2.66183 2.67364 2.06818 2.06835 2.09278 2.07938 2.07998 2.07686 1.83947 2.01589 2.03959 2.20107 1.97141 1.88103 1.87335 1.90991 1.93284 1.89297 1.98957 1.90222 1.86970 1.93470 1.90123 1.86099 2.05471 2.06886 2.15945 2.03356 2.17265 2.07387 1.95259 1.91902 1.91799 1.90044 1.88114 1.89128 1.94552 1.95066 1.91748 1.87776 1.87980 1.89021 2.12351 2.07450 2.08470 2.10858 2.09595 2.07738 2.16402 2.02673 2.08754 2.09415 2.09710 2.09193 2.10987 2.05196 2.12085 1.92379 1.93699 1.82374 1.91808 1.91708 1.94240 0.76013 -2.48834 1.03570 -1.09340 3.09446 -0.13915 2.96924 1.45059 -2.72064 -0.68488 -1.46046 0.65150 2.68726 1.37858 -2.73316 -0.72597 -2.01810 0.15334 2.16053 0.08081 -3.08027 -2.80263 0.31947 -1.02045 1.09350 -3.10936 -3.11593 -1.00198 1.07835 1.08136 -3.08787 -1.00754 -1.03898 1.06312 -3.12135 3.09027 -1.09081 1.00790 1.04785 -3.13324 -1.03452 0.34078 -2.71499 -2.78117 0.44623 -0.08873 3.08625 2.97213 -0.13607 3.12871 0.04200 0.07477 -3.01194 0.02555 -3.00566 3.13470 0.10349 0.02047 -3.12323 3.10775 -0.03595 -3.04750 0.06026 -0.00781 3.09995 -0.05512 3.12165 3.08858 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0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00005 0.00012 -0.00007 -0.00003 -0.00007 -0.00003 0.00010 0.00006 0.00001 -0.00005 -0.00006 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00006 0.00004 0.00007 -0.00005 0.00002 -0.00002 0.00007 -0.00009 0.00002 0.00004 0.00007 -0.00011 0.00006 -0.00005 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00003 0.00000 0.00010 0.00000 0.00000 -0.00007 0.00008 -0.00010 -0.00061 -0.00035 -0.00192 -0.00190 -0.00178 0.00019 0.00019 0.00087 0.00087 0.00084 0.00051 0.00052 0.00048 0.00019 0.00037 0.00032 0.00057 0.00075 0.00070 0.00006 -0.00003 -0.00029 -0.00039 0.00022 0.00018 0.00023 0.00025 0.00020 0.00025 0.00022 0.00018 0.00022 0.00002 -0.00005 0.00000 -0.00011 -0.00019 -0.00013 -0.00010 -0.00018 -0.00013 -0.00039 -0.00071 -0.00030 -0.00062 -0.00012 -0.00013 0.00018 0.00018 0.00024 0.00017 -0.00009 -0.00017 0.00015 -0.00012 0.00015 -0.00011 -0.00006 -0.00008 0.00001 -0.00001 -0.00030 -0.00017 -0.00005 0.00008 0.00013 0.00000 0.00015 0.00002 0.00007 0.00014 0.00002 -0.00004 0.00012 0.00006 -0.00003 -0.00007 0.00005 -0.00003 0.00002 0.00005 0.00004 -0.00002 0.00005 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00001 -0.00034 -0.00016 -0.00015 0.00013 0.00021 -0.00011 0.00002 -0.00003 0.00007 -0.00001 0.00006 0.00000 0.00004 -0.00004 0.00005 -0.00004 -0.00002 -0.00004 -0.00016 0.00019 0.00006 0.00004 -0.00007 -0.00014 0.00001 0.00004 0.00005 0.00005 0.00000 -0.00003 -0.00001 0.00005 -0.00003 0.00003 -0.00001 0.00009 -0.00011 0.00003 0.00007 0.00009 -0.00015 -0.00018 0.00013 0.00006 0.00000 -0.00006 0.00006 -0.00006 0.00002 0.00004 0.00018 -0.00008 0.00012 -0.00012 0.00007 -0.00015 0.00034 0.00048 -0.00283 -0.00274 -0.00260 -0.00004 0.00003 0.00127 0.00130 0.00138 0.00045 0.00048 0.00056 0.00046 0.00056 0.00054 0.00135 0.00145 0.00143 -0.00008 -0.00037 -0.00094 -0.00123 0.00013 0.00010 0.00013 0.00013 0.00010 0.00013 0.00002 -0.00001 0.00001 0.00028 0.00022 0.00024 0.00019 0.00012 0.00014 0.00021 0.00014 0.00016 -0.00037 -0.00068 -0.00007 -0.00038 0.00001 -0.00005 0.00031 0.00024 0.00016 0.00006 -0.00016 -0.00026 -0.00004 -0.00018 0.00003 -0.00012 -0.00005 -0.00006 0.00006 0.00004 -0.00021 -0.00012 -0.00009 0.00000 0.00018 0.00009 0.00019 0.00010 2.47252 2.64710 2.79481 2.60742 1.98315 2.81840 2.80427 2.61213 2.91695 2.08188 2.08880 2.91733 2.08042 2.09459 2.81954 2.72917 2.69305 2.08932 2.08256 2.08853 2.08743 2.08614 2.08869 2.70772 2.65437 2.06337 2.66183 2.67363 2.06819 2.06834 2.09273 2.07941 2.07999 2.07651 1.83931 2.01574 2.03971 2.20128 1.97130 1.88105 1.87333 1.90998 1.93282 1.89303 1.98957 1.90226 1.86966 1.93475 1.90119 1.86097 2.05468 2.06870 2.15964 2.03362 2.17269 2.07379 1.95245 1.91903 1.91803 1.90048 1.88119 1.89128 1.94549 1.95065 1.91752 1.87774 1.87983 1.89020 2.12360 2.07439 2.08473 2.10865 2.09603 2.07723 2.16384 2.02686 2.08760 2.09415 2.09704 2.09199 2.10981 2.05197 2.12089 1.92396 1.93691 1.82386 1.91796 1.91715 1.94226 0.76048 -2.48785 1.03288 -1.09614 3.09186 -0.13919 2.96927 1.45186 -2.71933 -0.68350 -1.46001 0.65198 2.68781 1.37904 -2.73261 -0.72543 -2.01676 0.15479 2.16196 0.08074 -3.08064 -2.80357 0.31824 -1.02032 1.09360 -3.10923 -3.11580 -1.00188 1.07847 1.08138 -3.08789 -1.00753 -1.03869 1.06334 -3.12111 3.09046 -1.09069 1.00804 1.04806 -3.13309 -1.03436 0.34042 -2.71567 -2.78125 0.44585 -0.08872 3.08619 2.97244 -0.13583 3.12887 0.04206 0.07461 -3.01220 0.02551 -3.00584 3.13473 0.10337 0.02042 -3.12329 3.10781 -0.03591 -3.04770 0.06014 -0.00790 3.09995 -0.05494 3.12174 3.08876 -0.01774 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000014 0.005954 0.001224 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327073e-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 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 16 16 16 7 13 16 11 30 5 6 7 9 17 18 10 19 20 8 11 12 21 22 23 24 25 26 13 14 27 15 15 28 29 31 32 33 1.3084 1.4007 1.4789 1.3798 1.0494 1.4914 1.484 1.3823 1.5436 1.1017 1.1053 1.5438 1.1009 1.1084 1.492 1.4442 1.4251 1.1056 1.1021 1.1052 1.1046 1.104 1.1053 1.4329 1.4046 1.0919 1.4086 1.4148 1.0944 1.0945 1.1075 1.1004 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 11 5 5 6 4 4 4 9 9 17 4 4 4 10 10 19 1 1 4 7 7 11 5 5 5 21 21 22 6 6 6 24 24 25 3 3 8 8 8 14 2 2 11 12 12 15 13 13 14 2 2 2 31 31 32 2 3 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 16 16 16 16 30 6 7 7 9 17 18 17 18 18 10 19 20 19 20 20 4 8 8 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 8 13 13 14 27 27 11 15 15 15 28 28 14 29 29 31 32 33 32 33 33 118.9951 105.3937 115.5022 116.8597 126.1122 112.9533 107.775 107.3353 109.4297 110.7435 108.4591 113.9941 108.9891 107.1259 110.8499 108.9322 106.6268 117.7263 118.5369 123.7276 116.5146 124.4839 118.8238 111.8749 109.952 109.8928 108.887 107.7812 108.3624 111.47 111.7648 109.8633 107.588 107.7049 108.3008 121.6684 118.86 119.4446 120.8125 120.0888 119.0253 123.9891 116.1232 119.6074 119.9861 120.1549 119.8589 120.8866 117.5685 121.5156 110.2249 110.9814 104.4927 109.8978 109.8407 111.2914 -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 = 0.0001|-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 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 16 16 13 13 13 30 30 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 4 4 7 7 12 12 7 7 11 11 3 3 8 8 8 8 27 27 2 2 11 11 12 12 28 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 13 13 16 16 16 11 11 5 5 5 5 5 5 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 14 14 14 14 15 15 15 15 15 15 15 11 15 31 32 33 8 13 9 17 18 9 17 18 10 19 20 10 19 20 1 8 1 8 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 12 11 12 3 13 3 13 14 27 14 27 2 15 2 15 15 28 15 28 14 29 14 29 13 29 13 43.5525 -142.5712 59.3414 -62.6472 177.2995 -7.973 170.1249 83.1127 -155.8809 -39.2405 -83.6784 37.328 153.9684 78.9868 -156.5988 -41.595 -115.6289 8.7856 123.7893 4.6302 -176.4864 -160.579 18.3044 -58.4677 62.6528 -178.1532 -178.5299 -57.4094 61.7846 61.9574 -176.9221 -57.7281 -59.529 60.9124 -178.8401 177.0596 -62.499 57.7485 60.0375 -179.5212 -59.2736 19.5254 -155.5577 -159.3495 25.5674 -5.0841 176.8289 170.2905 -7.7964 179.2617 2.4064 4.2838 -172.5715 1.4639 -172.2114 179.6048 5.9295 1.1727 -178.9481 178.061 -2.0598 -174.6087 3.4529 -0.4476 177.614 -3.158 178.8576 176.9624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.1332999999999 AuxInfo=1/0/N:9,10,16,5,6,14,12,15,8,13,11,7,4,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1OONCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s3s8;s8;s2s11;s12;s13s14;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s14;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.223050 0.000000 2.612383 2.882626 0.000000 2.258651 6.139046 4.115573 0.000000 2.689519 7.381304 5.012962 1.494222 0.000000 3.645426 6.492893 4.995483 1.485095 2.531058 0.000000 1.244220 4.978758 2.838264 1.386426 2.471293 2.549284 0.000000 2.359061 3.755733 2.434051 2.521777 3.869738 3.050957 1.487926 0.000000 3.355128 7.775637 5.301238 2.501909 1.526603 3.250886 3.319905 4.661012 0.000000 4.566650 7.333061 6.073879 2.494575 3.287194 1.527913 3.485277 3.823491 4.335978 0.000000 2.818726 2.509246 1.360384 3.692997 4.899443 4.290853 2.472851 1.408277 5.435682 5.198730 0.000000 3.587355 4.172966 3.692992 3.107692 4.552982 3.087431 2.551420 1.407740 5.521294 3.367706 2.428045 0.000000 4.232472 1.374927 2.381096 4.906123 6.219894 5.222818 3.793347 2.452806 6.762243 5.986000 1.428368 2.804969 0.000000 4.743930 3.620372 4.160863 4.456974 5.921234 4.278179 3.815099 2.429448 6.808150 4.474502 2.803769 1.388014 2.422797 0.000000 5.012119 2.313495 3.658385 5.205636 6.640247 5.210329 4.306813 2.820150 7.347796 5.679340 2.442958 2.424517 1.395980 1.403571 0.000000 5.166655 1.451287 2.573557 6.478935 7.524558 7.065814 5.240872 4.329639 7.739689 8.071117 2.924797 5.107768 2.424532 4.841632 3.655788 0.000000 2.321822 7.430497 4.891234 2.130241 1.118857 3.435539 2.567662 4.029597 2.175497 4.038296 4.940326 4.834379 6.317531 6.198401 6.840541 7.457350 0.000000 3.672670 8.238999 6.016282 2.126549 1.111127 2.660572 3.311360 4.584925 2.186045 2.946942 5.758657 4.996658 7.008232 6.367570 7.257544 8.494808 1.796562 0.000000 3.879857 5.703567 4.605371 2.138191 3.429687 1.114685 2.690261 2.663836 3.966782 2.185533 3.752045 2.573634 4.474615 3.546461 4.384191 6.387386 4.254639 3.733834 0.000000 4.263975 7.245868 5.644256 2.121831 2.628674 1.115475 3.327463 3.984133 2.879575 2.177790 5.096289 4.140975 6.052147 5.265754 6.116394 7.724573 3.707950 2.641004 1.780369 0.000000 4.098274 7.978641 5.746092 2.794059 2.193440 3.025460 3.789562 4.939767 1.094721 4.174179 5.745896 5.652663 6.962613 6.870320 7.445306 8.041468 3.108054 2.566147 3.663269 2.319730 0.000000 2.949734 7.145571 4.568552 2.774631 2.177462 3.699127 3.148414 4.416599 1.099628 4.968517 4.925110 5.487216 6.264682 6.693514 7.027922 6.951507 2.520912 3.103604 4.172827 3.465697 1.768518 0.000000 4.097587 8.761533 6.172124 3.453717 2.173373 4.209998 4.252959 5.660009 1.096324 5.119493 6.413799 6.526367 7.773956 7.841024 8.392808 8.638462 2.511573 2.529928 5.009799 3.765103 1.769294 1.766549 0.000000 4.777024 8.177994 6.655100 2.755152 3.045618 2.190554 3.885477 4.519467 4.190108 1.096392 5.911360 4.214736 6.825337 5.401420 6.603179 8.821521 3.719004 2.376472 3.111870 2.568019 4.133910 4.988212 4.777602 0.000000 4.487080 6.872079 5.835738 2.798543 3.788471 2.184385 3.400019 3.451332 5.013218 1.102207 4.834349 2.725366 5.501039 3.765669 5.060895 7.705023 4.309507 3.576328 2.536643 3.103689 5.009862 5.519652 5.824190 1.767209 0.000000 5.568856 7.853835 6.864719 3.446391 4.214273 2.176792 4.435111 4.593412 5.072805 1.096082 5.909988 3.953995 6.536560 4.837384 6.073974 8.692507 5.056586 3.794619 2.537407 2.500418 4.705427 5.735880 5.841988 1.768950 1.774012 0.000000 3.895224 5.265732 4.586171 2.901987 4.257435 2.659353 2.783805 2.167113 5.390458 2.487192 3.417397 1.094325 3.898567 2.152773 3.414191 6.183665 4.608138 4.466641 2.424517 3.755578 5.487369 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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 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 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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 1.13237 0.85936 0.95445 0.87500 1.29705 1.05583 1.07528 0.47004 0.28995 0.33187 1.13228 0.85939 0.94343 0.89264 1.12452 1.03216 1.29388 0.33767 0.18365 0.46062 1.13222 0.85953 0.93770 0.90030 1.18548 1.06293 1.23170 0.39089 0.29885 0.46421 1.15923 0.83105 0.82221 0.70509 0.95203 1.08429 1.02936 0.06362 0.28916 0.20016 1.17433 0.81428 0.73393 0.62711 0.79202 0.89426 0.93957 0.08715 0.10131 0.17008 1.17432 0.81429 0.73250 0.64437 0.96547 0.84316 0.82223 0.21645 0.05999 0.11201 1.17446 0.81392 0.78844 0.23865 0.90042 0.82172 0.79808 0.05253 0.11267 0.10438 1.17420 0.81390 0.74467 0.41823 0.88250 0.92393 0.85191 -0.07205 -0.16374 0.25913 1.17422 0.81436 0.72755 0.66851 0.93049 0.88940 0.90486 0.22957 0.15934 0.17819 1.17423 0.81434 0.72815 0.67134 0.92613 0.87139 0.92431 0.21084 0.11838 0.21614 1.17434 0.81383 0.76453 0.33829 0.94141 0.79121 0.83574 0.09580 0.04377 0.19384 1.17431 0.81396 0.74969 0.51968 0.94163 0.91217 0.78751 0.09854 0.05125 0.24651 1.17436 0.81393 0.77226 0.29279 0.82107 0.90212 0.84513 0.03375 -0.05760 0.19840 1.17434 0.81415 0.74959 0.51329 0.91415 0.93665 0.78628 -0.03239 0.15936 0.24829 1.17434 0.81406 0.75196 0.53577 0.94457 0.90433 0.78614 0.14688 0.05526 0.23721 1.17434 0.81421 0.75425 0.67336 0.98425 0.69541 0.96335 0.18120 0.06361 0.19705 0.50229 0.24275 0.51415 0.28073 0.50792 0.23048 0.51197 0.26636 0.51547 0.27438 0.51027 0.23794 0.51217 0.26432 0.51363 0.26430 0.51596 0.26110 0.51238 0.26270 0.51950 0.27189 0.51932 0.25067 0.51321 0.22884 0.43071 0.16492 0.51485 0.24642 0.51545 0.25069 0.51866 0.26407 -3.3114 -1.3448 1.7968 4.0003 -88.4692 -89.8160 -97.7128 3.7603 -5.1542 -1.3904 3.5302 2.1833 -5.7135 3.7603 -5.1542 -1.3904 -55.7285 -20.9368 -81.9693 11.5525 1.7385 -25.3853 -9.0689 -6.7045 -21.6501 -3.8202 -3780.4613 -1330.4834 -399.3061 -117.5164 81.5771 -128.5253 118.6902 78.0639 134.5953 -790.3799 -719.5057 -298.4584 22.0744 35.6625 -33.8155 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 0 206.1332999999999 AuxInfo=1/0/N:9,10,16,5,6,14,12,15,8,13,11,7,4,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1OONCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s3s8;s8;s2s11;s12;s13s14;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s14;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152641 0.000000 2.477210 2.882461 0.000000 2.303362 6.240674 4.187743 0.000000 2.672306 7.418421 5.010128 1.491400 0.000000 3.689074 6.734022 5.161259 1.483976 2.516392 0.000000 1.308361 4.998466 2.841407 1.382317 2.449072 2.555574 0.000000 2.408944 3.796379 2.466168 2.535190 3.863491 3.109941 1.492007 0.000000 3.190473 7.822297 5.298944 2.530287 1.543556 3.289822 3.246834 4.627103 0.000000 4.753224 7.702147 6.317371 2.539392 3.264873 1.543754 3.628034 4.048955 4.342464 0.000000 2.796189 2.501831 1.379807 3.769220 4.925380 4.449904 2.497142 1.444209 5.446566 5.484641 0.000000 3.702512 4.236761 3.739424 3.109315 4.565701 3.109546 2.581600 1.425099 5.509294 3.620482 2.470056 0.000000 4.225000 1.400712 2.421897 4.985703 6.255815 5.402598 3.819482 2.484637 6.791550 6.313215 1.432880 2.840725 0.000000 4.843979 3.696983 4.216391 4.497509 5.960150 4.376842 3.856283 2.460607 6.836368 4.787129 2.842982 1.404628 2.455994 0.000000 5.049446 2.384018 3.701826 5.263589 6.674105 5.360689 4.331802 2.841836 7.376991 6.011970 2.455926 2.441555 1.408581 1.414828 0.000000 5.305392 1.478940 2.876820 6.629486 7.651959 7.208828 5.382808 4.452312 7.774384 8.377961 3.061963 5.189455 2.481447 4.877607 3.656042 0.000000 2.357066 7.390525 4.830080 2.107421 1.101703 3.397637 2.564661 4.013091 2.174324 4.001195 4.926125 4.843046 6.305776 6.211309 6.831909 7.632567 0.000000 3.701777 8.294891 6.019157 2.104383 1.105338 2.601567 3.309356 4.596159 2.193837 2.854738 5.798965 5.031085 7.061212 6.429780 7.313125 8.624886 1.790718 0.000000 3.905099 6.005796 4.831636 2.115963 3.411650 1.100886 2.663092 2.686835 4.027037 2.192008 3.934528 2.485149 4.679211 3.577465 4.524229 6.521199 4.209604 3.666141 0.000000 4.196105 7.433003 5.744372 2.097502 2.610752 1.108420 3.252054 3.963185 2.900663 2.173044 5.179315 4.103929 6.164709 5.312457 6.209399 7.737771 3.669003 2.602563 1.771682 0.000000 3.915961 8.063888 5.769406 2.811021 2.208321 3.062919 3.689018 4.887008 1.105631 4.176522 5.761472 5.613187 7.002001 6.887716 7.478743 8.000583 3.107256 2.575336 3.723767 2.342575 0.000000 2.684971 7.164673 4.545936 2.812149 2.181285 3.772585 3.046895 4.359463 1.102050 5.017784 4.909034 5.454569 6.268940 6.698652 7.032512 6.966928 2.493860 3.101824 4.284434 3.512939 1.796044 0.000000 3.969579 8.805125 6.170996 3.474941 2.182886 4.223178 4.206039 5.641668 1.105209 5.071546 6.432994 6.527874 7.809493 7.877702 8.428487 8.710437 2.522848 2.518453 5.052544 3.770033 1.786123 1.789805 0.000000 4.998905 8.532509 6.881510 2.826927 3.026813 2.202655 4.067345 4.776845 4.149296 1.104629 6.203069 4.529274 7.159165 5.763961 6.960783 9.156301 3.708304 2.283481 3.114904 2.530783 4.074729 4.988385 4.666220 0.000000 4.759406 7.330351 6.147954 2.841418 3.739598 2.205845 3.615237 3.786693 5.015041 1.103957 5.214511 3.130748 5.933789 4.213541 5.511569 8.168023 4.237030 3.439996 2.575683 3.106273 5.017495 5.574465 5.762875 1.782105 0.000000 5.717136 8.238472 7.103285 3.478656 4.208650 2.182742 4.536150 4.775692 5.089610 1.105291 6.174865 4.152823 6.853430 5.125473 6.398031 8.928388 5.035756 3.740589 2.517733 2.501934 4.714472 5.791485 5.810494 1.784511 1.790722 0.000000 4.062515 5.325476 4.632131 2.880928 4.280951 2.590223 2.832003 2.187104 5.382391 2.697172 3.462188 1.091908 3.931368 2.157210 3.424867 6.269302 4.647566 4.514803 2.164344 3.657817 5.436534 5.546385 6.344783 3.625496 2.086755 3.214268 0.000000 5.812936 4.558046 5.307457 5.193489 6.655099 4.841238 4.748617 3.451899 7.606654 4.963282 3.936439 2.171460 3.442530 1.094436 2.177466 5.802802 6.958101 6.982499 4.039452 5.778718 7.588612 7.576609 8.635437 5.971487 4.300338 5.124781 2.484444 0.000000 6.109669 2.549000 4.561976 6.343997 7.764372 6.361667 5.425284 3.936064 8.449670 6.945006 3.433537 3.442586 2.146890 2.195152 1.094525 3.869384 7.923029 8.386625 5.472302 7.192151 8.517309 8.086493 9.507923 7.926263 6.407911 7.240768 4.340070 2.531959 0.000000 1.511553 3.899235 1.049373 3.527569 4.137737 4.702960 2.228275 2.431287 4.444510 5.849304 1.942616 3.828936 3.259206 4.611521 4.385136 3.905313 3.859776 5.174825 4.593533 5.244127 5.044647 3.706157 5.250483 6.273724 5.746868 6.725262 4.536172 5.681305 5.343082 0.000000 5.497286 2.132171 3.275672 6.559777 7.609485 6.973038 5.442613 4.536313 7.593562 8.220369 3.309881 5.220488 2.781720 4.928136 3.796927 1.107453 7.740191 8.562276 6.211172 7.387024 7.674017 6.803684 8.563547 9.039826 8.126146 8.670823 6.266444 5.819790 4.015856 4.230428 0.000000 4.632872 2.136227 2.211905 6.242247 7.102404 7.015491 4.951839 4.282060 7.163368 8.235777 2.879783 5.270357 2.812851 5.230456 4.171402 1.100361 6.983108 8.128754 6.471764 7.510576 7.500142 6.285776 8.027811 8.910561 8.067548 8.888879 6.308949 6.245166 4.595330 3.158687 1.807410 0.000000 6.310291 2.052683 3.843303 7.710803 8.720297 8.294653 6.443038 5.486531 8.836515 9.434351 4.079896 6.148198 3.341577 5.691521 4.366466 1.100676 8.655589 9.699743 7.588995 8.834229 9.078562 7.999519 9.750191 10.222706 9.181301 9.973740 7.237915 6.538228 4.344089 4.862933 1.807035 1.817096 0.000000 0.9116861 0.3196489 0.2508135 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 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= 8515 NPrTT= 43165 LenC2= 7764 LenP2D= 25502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.11D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.597547211862 -746.708457423077 -0.110910211215 -746.801213176968 -0.092755753891 -746.132141470096 0.669071706872 -746.863710810067 -0.731569339971 -746.919478848868 -0.055768038800 -746.926762508008 -0.007283659140 -746.927427638875 -0.000665130868 -746.927464130594 -0.000036491718 -746.927474759001 -0.000010628407 -746.927295612346 0.000179146655 -746.927295612195 0.000000000151 -746.927295871588 -0.000000259393 -746.927295995040 -0.000000123452 -746.927296017479 -0.000000022440 -746.927296018525 -0.000000001046 -746.927296018608 -0.000000000083 -746.927296018655 -0.000000000048 -746.927296019 18 7.439450477709e+02 -4.020644318946e+03 1.391290218441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30280559e+00 -5.29103215e-01 7.06905283e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000231634 0.055383751 -0.043346346 0.003981662 -0.000670010 0.000635828 -0.024481000 0.032355697 -0.015451935 -0.001916369 -0.006575428 0.006201743 0.003264786 -0.003997628 -0.011476457 0.003888984 0.004672061 0.003633223 -0.003704478 -0.036652843 0.032051995 -0.010139836 -0.007169880 0.002826037 0.001120708 0.007628661 0.000665988 -0.001127110 -0.007050931 -0.000635271 0.012587050 -0.005607938 0.001875647 -0.012667724 -0.007553640 0.001223996 -0.002256985 -0.008801490 0.002661783 0.008400831 -0.010912791 0.001937307 -0.003399031 -0.009550647 0.002165967 0.014637820 0.006994949 0.002365252 0.001400200 -0.003461312 0.009841765 0.003060195 0.000927133 0.001283206 -0.005490513 0.000703980 -0.005224889 0.002334392 -0.000769421 -0.004726222 -0.001219397 -0.003053888 0.006507688 0.002789692 0.000877164 -0.001669356 -0.005770914 0.001170191 -0.001908884 -0.005352552 0.001270327 -0.001995252 -0.003028239 -0.001093324 0.000382149 -0.000425170 -0.003448658 0.005475763 0.005268123 0.002089530 0.000137257 -0.000034941 -0.004341575 0.000253719 0.002716131 0.001246996 0.000022510 0.012040311 -0.013233464 0.009156004 0.000275261 0.005793995 -0.000576334 0.000445121 0.005209896 -0.002847258 0.003034622 0.007620537 -0.001446622 0.055383751 0.010951189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.945418866793 -746.945424457373 -0.000005590580 -746.945424163293 0.000000294079 -746.945424494048 -0.000000330755 -746.945424496515 -0.000000002467 -746.945424498093 -0.000000001578 -746.945424498181 -0.000000000087 -746.945424498220 -0.000000000039 -746.945424498 8 7.433129955401e+02 -3.992787828840e+03 1.377693445348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739262. IVT= 133852 IEndB= 133852 NGot= 939524096 MDV= 760492175 LenX= 760492175 LenY= 760454098 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 -18.774833 -18.763830 -18.749107 -14.046268 -10.014591 -9.970033 -9.957871 -9.951662 -9.939468 -9.926305 -9.925145 -9.911059 -9.907080 -9.905408 -9.904243 -9.892817 -0.971806 -0.951114 -0.934317 -0.863844 -0.774999 -0.711689 -0.702940 -0.679596 -0.669835 -0.617944 -0.598984 -0.594975 -0.570193 -0.535820 -0.506515 -0.479807 -0.461402 -0.453768 -0.439046 -0.425282 -0.416774 -0.407115 -0.399445 -0.392969 -0.390902 -0.378552 -0.368311 -0.360757 -0.356597 -0.348529 -0.346741 -0.335367 -0.329857 -0.324360 -0.321126 -0.309802 -0.302786 -0.287341 -0.277698 -0.249139 -0.221930 -0.216083 -0.209107 -0.178258 -0.074799 -0.025282 0.002928 0.049411 0.066618 0.077634 0.085783 0.086686 0.094182 0.103761 0.108768 0.113342 0.126706 0.138216 0.140046 0.143640 0.147373 0.151326 0.163012 0.167063 0.172616 0.174926 0.183960 0.193765 0.197197 0.198968 0.201788 0.211208 0.219935 0.225630 0.232443 0.240842 0.250378 0.255509 0.263675 0.269527 0.275858 0.283221 0.289270 0.292825 0.302424 0.310382 0.315906 0.327512 0.332994 0.346982 0.352122 0.355395 0.368503 0.376076 0.387843 0.396478 0.399818 0.408762 0.411016 0.418854 0.424628 0.435935 0.439478 0.453268 0.472091 0.483923 0.493944 0.513685 0.521215 0.536028 0.547818 0.552609 0.568934 0.612581 0.628486 0.646105 0.667066 0.686859 0.701621 0.725602 0.748682 0.760414 0.772910 0.806611 0.816095 0.833192 0.871756 0.882383 0.899162 0.910657 0.927782 0.947785 0.962021 0.967977 0.975758 0.993444 1.020936 1.033676 1.043153 1.053254 1.065263 1.092887 1.102181 1.104660 1.116786 1.132909 1.137453 1.146174 1.155993 1.161545 1.176456 1.207992 1.214362 1.235484 1.279176 1.355770 1.408165 1.457572 1.527937 1.695200 1.755516 1.787034 22.269873 22.498007 22.523754 22.528095 22.534437 22.558201 22.609036 22.615328 22.636773 22.664765 22.688616 22.783822 31.512143 41.558628 41.562727 41.569856 29.117206 29.115952 29.117419 22.046340 15.957347 15.955430 15.956014 15.958715 15.958780 15.958472 15.953751 15.954287 15.957054 15.954451 15.955614 15.957145 2.347359 2.481019 2.616531 2.101715 1.578765 1.435060 1.651479 1.621429 1.723374 1.646394 1.635321 1.409882 1.502402 1.635759 1.480994 1.362812 1.696693 1.358418 1.288759 1.567879 1.377267 1.331987 1.299100 1.248506 1.115285 1.534757 1.394722 1.332537 1.340354 1.198754 1.516468 1.205032 1.307731 1.464036 1.308941 1.186104 1.991832 1.699377 1.756260 2.024338 2.103925 2.317997 1.686327 1.898839 1.836374 1.678560 1.882342 1.949692 1.197915 1.148632 1.436185 1.748248 1.103545 1.598971 1.724528 1.455030 1.237482 1.165026 1.129285 1.254728 1.134601 1.471073 1.268826 1.195336 1.524178 1.708829 1.390711 1.165883 1.483048 1.426686 1.456878 1.824112 1.465087 1.597698 1.201969 1.206227 1.336911 1.354230 1.698966 1.651590 1.712942 1.340337 1.638008 1.757238 1.737544 2.033932 1.611304 1.835830 1.507928 1.590949 1.906204 1.663619 2.324800 1.876361 2.044460 1.886892 1.704984 2.208262 2.011689 2.316872 2.246774 2.380821 2.484769 2.150693 2.171780 1.956954 1.677116 1.773949 1.904522 2.391240 2.102015 2.100088 1.874408 3.152532 2.169603 2.048987 2.462941 2.458462 2.499204 2.590250 2.562032 2.551691 2.537832 2.506764 2.551180 2.654549 2.942992 2.897429 2.941197 2.814315 2.921268 2.821084 2.887444 2.862300 2.885574 2.730492 2.751924 2.760051 2.651291 2.759553 2.738067 2.667366 2.711579 2.675338 2.743687 2.806426 2.846974 2.801350 2.697013 2.661334 2.815460 2.845744 2.736281 2.777339 3.103063 2.835961 2.927719 3.013741 3.657402 5.313677 5.400710 5.128566 57.410821 57.408333 57.405830 57.408751 57.391952 57.406680 57.380455 57.403255 57.384071 57.394703 57.394121 57.382186 80.072000 105.841926 105.845529 105.843113 7.433129955401D+02 PT6289.200S 2017-11-12T15:36:00.000+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 O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.341205 -0.260247 -0.463810 -0.136206 -0.334060 -0.384803 0.194720 0.167331 -0.676505 -0.655250 0.007248 -0.295251 0.203798 -0.263714 -0.350534 -0.501034 0.254955 0.205122 0.261598 0.221675 0.210149 0.251793 0.223512 0.222065 0.222943 0.224919 0.208611 0.230012 0.257950 0.404362 0.238728 0.233862 0.217265 0.00000 -9.97003 -9.95787 -9.95166 -9.93947 -9.92631 -9.92515 -9.91106 -9.90708 -9.90541 -9.90424 -9.89282 -0.97181 -0.95111 -0.93432 -0.86384 -0.77500 -0.71169 -0.70294 -0.67960 -0.66984 -0.61794 -0.59898 -0.59497 -0.57019 -0.53582 -0.50652 -0.47981 -0.46140 -0.45377 -0.43905 -0.42528 -0.41677 -0.40712 -0.39944 -0.39297 -0.39090 -0.37855 -0.36831 -0.36076 -0.35660 -0.34853 -0.34674 -0.33537 -0.32986 -0.32436 -0.32113 -0.30980 -0.30279 -0.28734 -0.27770 -0.24914 -0.22193 -0.21608 -0.20911 -0.17826 -0.07480 -0.02528 0.00293 0.04941 0.06662 0.07763 0.08578 0.08669 0.09418 0.10376 0.10877 0.11334 0.12671 0.13822 0.14005 0.14364 0.14737 0.15133 0.16301 0.16706 0.17262 0.17493 0.18396 0.19377 0.19720 0.19897 0.20179 0.21121 0.21993 0.22563 0.23244 0.24084 0.25038 0.25551 0.26368 0.26953 0.27586 0.28322 0.28927 0.29282 0.30242 0.31038 0.31591 0.32751 0.33299 0.34698 0.35212 0.35540 0.36850 0.37608 0.38784 0.39648 0.39982 0.40876 0.41102 0.41885 0.42463 0.43594 0.43948 0.45327 0.47209 0.48392 0.49394 0.51369 0.52122 0.53603 0.54782 0.55261 0.56893 0.61258 0.62849 0.64611 0.66707 0.68686 0.70162 0.72560 0.74868 0.76041 0.77291 0.80661 0.81610 0.83319 0.87176 0.88238 0.89916 0.91066 0.92778 0.94778 0.96202 0.96798 0.97576 0.99344 1.02094 1.03368 1.04315 1.05325 1.06526 1.09289 1.10218 1.10466 1.11679 1.13291 1.13745 1.14617 1.15599 1.16155 1.17646 1.20799 1.21436 1.23548 1.27918 1.35577 1.40816 1.45757 1.52794 1.69520 1.75552 1.78703 22.26987 22.49801 22.52375 22.52809 22.53444 22.55820 22.60904 22.61533 22.63677 22.66476 22.68862 22.78382 31.51214 41.55863 41.56273 41.56986 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 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0.50963 0.23270 0.51689 0.28046 0.51397 0.22084 0.51469 0.25716 0.51115 0.28556 0.50782 0.22868 0.50880 0.27090 0.51059 0.27081 0.51117 0.26215 0.50832 0.26707 0.51997 0.24040 0.51593 0.25575 0.51125 0.23440 0.43223 0.17556 0.51302 0.28002 0.50686 0.21580 0.51456 0.25944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.399346 -0.289177 -0.438033 -0.136429 -0.330364 -0.397831 0.252005 0.121332 -0.672290 -0.654889 0.038476 -0.315684 0.210369 -0.263589 -0.339782 -0.520206 0.257676 0.202647 0.265190 0.228146 0.203290 0.263501 0.220299 0.218598 0.226681 0.224617 0.239627 0.228311 0.254342 0.392212 0.206956 0.277338 0.226003 0.00000 -1.46416295e+00 -8.10851832e-01 1.29343467e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7215 -2.0610 3.2876 5.3764 -87.7089 -90.5423 -97.7618 4.2837 0.1045 0.3155 4.2954 1.4620 -5.7574 4.2837 0.1045 0.3155 -58.7257 -24.5110 -64.6650 14.4412 2.0990 0.1204 -12.8256 -8.6132 -10.9829 5.0470 -3888.6738 -1354.1823 -405.3320 -125.1388 195.6558 -142.9689 142.9614 133.3658 161.6865 -796.8192 -746.4268 -304.3905 50.2170 57.7578 -45.5952 0 -746.9454245 7.02E-9 2.008E-5 3.1935471,1.0869574,-4.2805045,3.184833,0.077702,0.2345723 C01 [X(C12H17N1O3)] -1.464163 -0.8108518 1.2934347 @ 0.000011262 -0.000001818 -0.000001286 0.000043156 -0.000001746 -0.000042339 0.000065464 0.000021344 0.000012183 0.000055146 0.000021947 -0.000005033 -0.000028393 0.000004792 -0.000003271 -0.000029127 -0.000004101 -0.000030810 -0.000050054 -0.000024949 0.000035296 0.000029934 0.000026890 -0.000031875 -0.000007054 0.000037065 0.000019276 -0.000007919 -0.000016349 0.000001265 -0.000012253 -0.000027070 0.000021194 -0.000024834 0.000010919 -0.000010433 -0.000046985 0.000031783 -0.000006181 0.000013706 0.000003563 -0.000002408 -0.000004974 -0.000044661 0.000005277 -0.000001632 -0.000011622 0.000057056 0.000000106 -0.000005410 0.000011483 -0.000003166 -0.000005248 0.000010547 0.000018935 0.000003607 0.000012562 -0.000000497 -0.000008351 -0.000006073 0.000006849 -0.000015676 -0.000005243 -0.000006889 -0.000006257 0.000005573 0.000006350 0.000001429 0.000012556 0.000008183 -0.000002724 -0.000003390 -0.000011512 0.000011063 0.000005761 0.000000201 -0.000009678 -0.000010590 0.000021361 -0.000000566 0.000002378 -0.000009793 -0.000004477 -0.000003156 -0.000006319 0.000002390 -0.000011282 -0.000025878 -0.000011085 -0.000007105 -0.000007395 -0.000000125 -0.000021841 0.000009344 0.000008353 -0.000004672 -0.000005322 0.000016770 -0.000005421 206.1332999999999 AuxInfo=1/0/N:9,10,16,5,6,14,12,15,8,13,11,7,4,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1OONCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s3s8;s8;s2s11;s12;s13s14;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s14;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000209159 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.1332999999999 0 1 AuxInfo=1/0/N:9,10,16,5,6,14,12,15,8,13,11,7,4,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1OONCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s3s8;s8;s2s11;s12;s13s14;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s14;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-582.inp" -scrdir="/scratch/" chk=000209159-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 000209159 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000281 0.000058 0.046415 0.014114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.359431e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1124.8359659578 194 452 194 60 60 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 0 206.1332999999999 AuxInfo=1/0/N:9,10,16,5,6,14,12,15,8,13,11,7,4,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1OONCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s3s8;s8;s2s11;s12;s13s14;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s14;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.152641 0.000000 2.477211 2.882461 0.000000 2.303362 6.240674 4.187743 0.000000 2.672306 7.418420 5.010128 1.491400 0.000000 3.689074 6.734022 5.161259 1.483976 2.516392 0.000000 1.308362 4.998466 2.841407 1.382317 2.449072 2.555573 0.000000 2.408945 3.796379 2.466168 2.535190 3.863490 3.109941 1.492006 0.000000 3.190472 7.822296 5.298943 2.530287 1.543557 3.289822 3.246834 4.627102 0.000000 4.753224 7.702147 6.317371 2.539392 3.264873 1.543754 3.628033 4.048954 4.342464 0.000000 2.796189 2.501831 1.379806 3.769220 4.925380 4.449905 2.497142 1.444210 5.446565 5.484641 0.000000 3.702512 4.236761 3.739424 3.109316 4.565701 3.109547 2.581600 1.425099 5.509294 3.620482 2.470056 0.000000 4.225001 1.400711 2.421897 4.985704 6.255816 5.402599 3.819482 2.484638 6.791549 6.313216 1.432880 2.840725 0.000000 4.843980 3.696982 4.216391 4.497510 5.960150 4.376843 3.856283 2.460607 6.836368 4.787129 2.842982 1.404628 2.455994 0.000000 5.049446 2.384018 3.701826 5.263589 6.674105 5.360689 4.331802 2.841836 7.376991 6.011970 2.455927 2.441554 1.408581 1.414827 0.000000 5.305393 1.478940 2.876820 6.629487 7.651960 7.208829 5.382808 4.452312 7.774384 8.377961 3.061964 5.189456 2.481447 4.877607 3.656043 0.000000 2.357066 7.390525 4.830080 2.107421 1.101703 3.397637 2.564661 4.013091 2.174324 4.001195 4.926125 4.843047 6.305776 6.211309 6.831910 7.632568 0.000000 3.701776 8.294890 6.019157 2.104382 1.105337 2.601566 3.309355 4.596158 2.193838 2.854738 5.798965 5.031085 7.061212 6.429780 7.313124 8.624886 1.790718 0.000000 3.905098 6.005795 4.831636 2.115963 3.411650 1.100886 2.663091 2.686834 4.027037 2.192008 3.934528 2.485150 4.679211 3.577465 4.524229 6.521199 4.209604 3.666141 0.000000 4.196104 7.433002 5.744372 2.097501 2.610752 1.108420 3.252053 3.963184 2.900662 2.173044 5.179315 4.103930 6.164709 5.312457 6.209399 7.737771 3.669003 2.602563 1.771682 0.000000 3.915961 8.063888 5.769406 2.811020 2.208322 3.062919 3.689018 4.887008 1.105632 4.176522 5.761473 5.613187 7.002002 6.887716 7.478743 8.000584 3.107256 2.575337 3.723767 2.342574 0.000000 2.684971 7.164673 4.545936 2.812149 2.181286 3.772586 3.046896 4.359463 1.102050 5.017784 4.909034 5.454570 6.268940 6.698653 7.032512 6.966929 2.493860 3.101825 4.284435 3.512939 1.796045 0.000000 3.969579 8.805125 6.170995 3.474941 2.182886 4.223178 4.206039 5.641668 1.105210 5.071547 6.432994 6.527874 7.809493 7.877702 8.428487 8.710437 2.522848 2.518454 5.052545 3.770033 1.786124 1.789806 0.000000 4.998904 8.532508 6.881510 2.826927 3.026812 2.202655 4.067344 4.776845 4.149296 1.104629 6.203069 4.529274 7.159165 5.763961 6.960783 9.156302 3.708304 2.283480 3.114904 2.530783 4.074728 4.988385 4.666220 0.000000 4.759406 7.330351 6.147954 2.841418 3.739597 2.205845 3.615237 3.786693 5.015041 1.103957 5.214512 3.130749 5.933790 4.213542 5.511569 8.168024 4.237031 3.439995 2.575683 3.106273 5.017495 5.574466 5.762875 1.782105 0.000000 5.717136 8.238472 7.103285 3.478656 4.208650 2.182742 4.536149 4.775692 5.089610 1.105290 6.174865 4.152823 6.853430 5.125473 6.398031 8.928389 5.035756 3.740588 2.517733 2.501934 4.714471 5.791485 5.810494 1.784511 1.790721 0.000000 4.062515 5.325476 4.632131 2.880928 4.280951 2.590223 2.832003 2.187104 5.382391 2.697173 3.462188 1.091908 3.931368 2.157210 3.424866 6.269302 4.647567 4.514802 2.164344 3.657817 5.436534 5.546385 6.344784 3.625496 2.086755 3.214268 0.000000 5.812936 4.558046 5.307457 5.193489 6.655098 4.841238 4.748616 3.451899 7.606653 4.963281 3.936438 2.171459 3.442529 1.094436 2.177465 5.802802 6.958101 6.982498 4.039452 5.778718 7.588612 7.576608 8.635437 5.971487 4.300338 5.124781 2.484444 0.000000 6.109669 2.549000 4.561976 6.343998 7.764372 6.361667 5.425284 3.936064 8.449669 6.945006 3.433537 3.442585 2.146890 2.195151 1.094525 3.869384 7.923029 8.386624 5.472302 7.192151 8.517310 8.086493 9.507923 7.926264 6.407911 7.240768 4.340069 2.531959 0.000000 1.511554 3.899234 1.049373 3.527570 4.137737 4.702960 2.228275 2.431287 4.444510 5.849304 1.942615 3.828936 3.259206 4.611521 4.385136 3.905314 3.859777 5.174825 4.593533 5.244127 5.044648 3.706157 5.250483 6.273724 5.746868 6.725262 4.536172 5.681304 5.343081 0.000000 5.497287 2.132171 3.275672 6.559777 7.609485 6.973039 5.442613 4.536314 7.593562 8.220370 3.309881 5.220488 2.781720 4.928136 3.796928 1.107453 7.740192 8.562276 6.211172 7.387024 7.674018 6.803684 8.563548 9.039826 8.126146 8.670823 6.266445 5.819789 4.015856 4.230428 0.000000 4.632872 2.136227 2.211905 6.242247 7.102404 7.015491 4.951839 4.282060 7.163368 8.235776 2.879783 5.270357 2.812851 5.230456 4.171403 1.100361 6.983108 8.128753 6.471763 7.510575 7.500142 6.285775 8.027810 8.910561 8.067548 8.888878 6.308949 6.245165 4.595330 3.158686 1.807409 0.000000 6.310292 2.052683 3.843303 7.710803 8.720297 8.294653 6.443038 5.486532 8.836514 9.434351 4.079895 6.148197 3.341576 5.691520 4.366467 1.100675 8.655589 9.699742 7.588995 8.834229 9.078562 7.999519 9.750191 10.222706 9.181301 9.973740 7.237915 6.538228 4.344089 4.862933 1.807034 1.817097 0.000000 C12H17NO3 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 0 206.1332999999999 AuxInfo=1/0/N:9,10,16,5,6,14,12,15,8,13,11,7,4,3,1,2/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1/rA:33O1OONCCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s7;s5;s6;s3s8;s8;s2s11;s12;s13s14;s2;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s12;s14;s15;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9116861 0.3196489 0.2508135 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= 8515 NPrTT= 43165 LenC2= 7764 LenP2D= 25502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 5.11D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 190 190 190 190 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -746.627774190362 -746.728752179010 -0.100977988649 -746.802258012110 -0.073505833100 -746.232419444988 0.569838567122 -746.895998457963 -0.663579012975 -746.941884876165 -0.045886418201 -746.945258202130 -0.003373325966 -746.945354261740 -0.000096059610 -746.945387449115 -0.000033187375 -746.945391720294 -0.000004271179 -746.945418008259 -0.000026287965 -746.945417801830 0.000000206429 -746.945418261870 -0.000000460040 -746.945418346480 -0.000000084610 -746.945418378671 -0.000000032191 -746.945418379264 -0.000000000593 -746.945418379303 -0.000000000039 -746.945418379331 -0.000000000027 -746.945418379 18 7.433130965233e+02 -3.992788050582e+03 1.377693569721e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739586. IVT= 134176 IEndB= 134176 NGot= 939524096 MDV= 760491851 LenX= 760491851 LenY= 760453774 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= 18915 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182615130. 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= 18915 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= 8.04D-15 1.00D-09 XBig12= 4.25D+02 1.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 1.26D+02 1.80D+00. 99 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 5.30D-01 8.08D-02. 99 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.63D-04 1.06D-03. 56 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 2.34D-08 1.22D-05. 4 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 2.31D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.00D-09 XBig12= 7.17D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 458 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.180 3.175 165.042 -3.342 2.125 89.417 363.281 22.428 343.550 -6.249 20.517 145.679 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1990.900S 2017-11-12T15:44:26.000+01:00 -18.77483 -18.76383 -18.74910 -14.04627 -10.01459 -9.97004 -9.95787 -9.95166 -9.93947 -9.92630 -9.92514 -9.91106 -9.90708 -9.90540 -9.90424 -9.89282 -0.97180 -0.95111 -0.93432 -0.86384 -0.77500 -0.71169 -0.70294 -0.67960 -0.66984 -0.61794 -0.59898 -0.59497 -0.57019 -0.53582 -0.50652 -0.47981 -0.46140 -0.45377 -0.43904 -0.42528 -0.41677 -0.40712 -0.39944 -0.39297 -0.39090 -0.37855 -0.36831 -0.36076 -0.35660 -0.34853 -0.34674 -0.33537 -0.32986 -0.32436 -0.32113 -0.30980 -0.30279 -0.28734 -0.27770 -0.24914 -0.22193 -0.21608 -0.20911 -0.17826 -0.07480 -0.02528 0.00293 0.04941 0.06662 0.07763 0.08578 0.08669 0.09417 0.10377 0.10877 0.11334 0.12671 0.13823 0.14005 0.14364 0.14738 0.15133 0.16302 0.16707 0.17262 0.17493 0.18396 0.19377 0.19720 0.19897 0.20179 0.21121 0.21993 0.22563 0.23245 0.24085 0.25036 0.25551 0.26368 0.26952 0.27585 0.28324 0.28927 0.29283 0.30242 0.31037 0.31591 0.32750 0.33298 0.34695 0.35212 0.35544 0.36851 0.37609 0.38785 0.39648 0.39981 0.40878 0.41100 0.41887 0.42464 0.43594 0.43948 0.45324 0.47208 0.48392 0.49395 0.51372 0.52120 0.53603 0.54784 0.55259 0.56894 0.61259 0.62849 0.64617 0.66705 0.68684 0.70162 0.72559 0.74868 0.76039 0.77293 0.80661 0.81610 0.83320 0.87176 0.88237 0.89917 0.91069 0.92780 0.94778 0.96201 0.96797 0.97577 0.99345 1.02096 1.03370 1.04315 1.05326 1.06527 1.09289 1.10218 1.10466 1.11678 1.13291 1.13746 1.14618 1.15599 1.16154 1.17642 1.20798 1.21435 1.23550 1.27918 1.35578 1.40818 1.45758 1.52796 1.69519 1.75553 1.78701 22.26987 22.49801 22.52376 22.52810 22.53444 22.55820 22.60904 22.61533 22.63678 22.66477 22.68862 22.78382 31.51214 41.55864 41.56273 41.56986 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O O O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.399361 -0.289151 -0.438016 -0.136543 -0.330290 -0.397811 0.252214 0.120986 -0.672353 -0.654857 0.038637 -0.315540 0.210249 -0.263514 -0.339820 -0.520208 0.257667 0.202650 0.265207 0.228149 0.203304 0.263500 0.220306 0.218594 0.226668 0.224596 0.239600 0.228268 0.254353 0.392217 0.206959 0.277335 0.226004 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 O O O N C C C C C C C C C C C C -0.399361 -0.289151 -0.045799 -0.136543 0.130027 0.095545 0.252214 0.120986 0.014756 0.015002 0.038637 -0.075939 0.210249 -0.035245 -0.085467 0.190090 0.00000 1.68550157e+00 8.55660724e-01 9.49362698e-01 2.13180491e+02 3.17482262e+00 1.65042280e+02 -3.34159943e+00 2.12461923e+00 8.94172450e+01 -7.0042 -2.2557 -0.0008 -0.0007 0.0005 8.3975 42.3328 51.8667 74.2120 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 42.2265 51.8124 74.2037 91.8645 112.9901 125.0939 141.7126 156.9134 175.9425 187.4523 216.4369 217.8048 250.8199 294.4674 314.8960 325.5510 351.8334 370.1187 435.9649 454.8813 475.8465 483.2577 527.3341 572.0586 584.5967 605.5488 655.8295 697.0987 741.9626 757.1634 778.6321 789.0502 799.9030 826.0064 895.8664 899.6837 940.9266 956.2766 973.3658 981.5728 1023.8808 1069.3694 1076.2910 1081.6258 1099.9282 1114.1024 1119.8498 1157.3469 1174.0743 1193.9124 1210.4242 1224.9942 1262.1928 1284.5365 1297.5813 1333.7561 1347.3197 1358.2041 1368.8723 1386.8456 1392.5832 1416.5254 1433.1482 1433.9398 1449.9908 1455.2950 1465.9163 1467.4436 1470.8467 1483.2279 1486.0160 1486.5650 1496.7669 1551.0036 1590.2260 1623.3081 2598.6412 2976.7966 2985.8542 2988.3929 2988.8261 3016.4366 3073.4460 3073.8084 3088.0881 3090.1883 3093.4337 3096.4198 3112.3090 3134.9511 3143.5431 3166.6500 3186.6978 3.7087 3.8420 1.9395 3.2543 3.0026 2.9045 3.8696 1.9255 1.4798 1.5127 2.3206 1.6420 3.2242 5.3985 3.0718 3.1548 2.7410 4.7449 5.8806 4.3835 4.2868 4.0175 4.0351 4.5531 5.2296 5.2531 4.8263 7.0046 1.8660 2.7461 1.4911 1.7416 1.5234 4.5579 2.8820 1.4060 2.1256 1.3377 1.2628 2.7634 2.9976 2.1834 1.8922 1.8676 1.7760 1.2397 2.0882 1.3636 1.2406 3.0409 3.3582 2.2495 2.7560 1.4389 1.3213 2.6295 1.2470 1.5319 2.9994 1.2638 1.2162 1.9039 1.8981 1.9074 1.2723 1.0967 1.3712 1.1227 1.0505 1.0534 1.0959 1.1440 1.1791 3.5775 4.5999 3.3628 1.0722 1.0362 1.0664 1.0368 1.0384 1.0633 1.0989 1.0958 1.0985 1.0948 1.0984 1.0989 1.1017 1.1055 1.0868 1.0937 1.0949 0.0039 0.0061 0.0063 0.0162 0.0226 0.0268 0.0458 0.0279 0.0270 0.0313 0.0641 0.0459 0.1195 0.2758 0.1795 0.1970 0.1999 0.3830 0.6585 0.5344 0.5719 0.5528 0.6611 0.8779 1.0530 1.1349 1.2231 2.0055 0.6052 0.9276 0.5326 0.6389 0.5743 1.8322 1.3628 0.6705 1.1088 0.7207 0.7049 1.5687 1.8515 1.4711 1.2914 1.2873 1.2660 0.9066 1.5429 1.0762 1.0075 2.5539 2.8989 1.9888 2.5869 1.3989 1.3107 2.7559 1.3337 1.6650 3.3114 1.4322 1.3897 2.2509 2.2969 2.3107 1.5760 1.3685 1.7361 1.4244 1.3390 1.3654 1.4258 1.4895 1.5564 5.0705 6.8536 5.2211 4.2660 5.4101 5.6013 5.4552 5.4656 5.7003 6.1156 6.1000 6.1718 6.1597 6.1929 6.2079 6.2878 6.4014 6.3278 6.4614 6.5509 0.9575 0.7868 7.3671 0.7408 1.3288 0.3680 1.3137 2.4193 3.4101 0.4317 2.7293 0.7880 1.8822 0.0736 0.8696 4.3976 0.7309 9.8012 6.6135 24.4895 9.7062 10.1005 7.5835 0.3777 7.0354 10.5731 8.0300 0.7001 51.5570 6.3807 3.4838 41.7373 14.3250 38.2490 6.9838 4.5892 11.0206 5.8101 91.7317 73.2488 25.3140 19.4779 1.8926 25.5072 26.2419 12.0963 23.2790 3.9828 7.2269 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