Gaussian 09 GINC-KIMIK2078 CBGUSER 000276797 EM64L-G09RevD.01 21-Mar-2018 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 260.1673999999998 0 1 AuxInfo=1/0/N:18,17,16,14,13,15,10,9,12,11,20,19,7,8,6,4,5,3,1,2/E:(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1,20.1/rA:32O1O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;;;;;;s9;s3s9;s4s11;s10;s9;s12s13;s10;s14;s16s17;s4s5s6;s5s7s8;s13;s14;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7171.inp" -scrdir="/scratch/" chk=000276797.chk nprocshared=4 mem=3GB #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 000276797 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 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 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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 3 3 11 12 19 19 20 19 27 28 20 29 30 20 31 32 10 11 14 13 16 12 15 15 21 17 22 23 18 24 18 25 26 1.217 1.2296 1.4631 1.3974 1.3294 1.4071 1.336 1.4104 1.017 1.0225 1.4204 1.0205 1.0132 1.396 1.0092 1.0252 1.4194 1.4433 1.4284 1.4354 1.4269 1.4016 1.4422 1.3632 1.0926 1.3754 1.0936 1.0914 1.3745 1.0898 1.4209 1.0906 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 12 19 19 19 27 20 20 29 20 20 31 10 10 11 9 9 13 3 3 9 4 4 11 10 10 15 9 9 17 12 12 13 10 10 18 14 14 18 16 16 17 4 4 5 5 5 7 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 11 11 19 20 27 28 28 29 30 30 31 32 32 11 14 14 13 16 16 9 12 12 11 15 15 15 21 21 17 22 22 13 23 23 18 24 24 18 25 25 17 26 26 5 6 6 7 8 8 123.2498 119.4884 117.2547 129.1747 126.4053 116.3191 115.8541 112.2112 114.6959 116.8718 111.9495 120.1779 117.7894 114.4864 118.4969 118.348 123.1474 119.7154 119.7899 120.4945 118.9679 120.1507 120.8783 124.6588 115.7091 119.062 121.0762 118.3107 120.6132 120.741 119.5982 119.6475 120.7183 117.6272 121.6544 120.5963 118.7122 120.6916 120.7531 120.3631 118.8835 119.7691 121.062 119.1686 122.0484 124.9261 112.6535 115.6989 128.7462 115.5279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 19 19 12 12 20 20 19 19 27 27 28 28 29 29 30 30 31 31 32 32 11 11 14 14 10 10 14 14 10 10 11 11 9 9 16 16 9 9 13 13 3 3 9 9 4 4 11 11 10 10 21 21 9 9 22 22 10 10 24 24 14 14 25 25 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 11 11 12 12 19 19 19 19 20 20 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 9 12 9 12 11 15 5 6 4 6 7 8 4 5 4 5 5 8 5 8 5 7 5 7 13 16 13 16 3 12 3 12 17 22 17 22 15 21 15 21 18 24 18 24 4 15 4 15 13 23 13 23 12 23 12 23 18 25 18 25 17 26 17 26 16 26 16 26 -46.0595 133.3014 133.0022 -47.6369 75.1138 -113.6604 -179.3397 8.1841 -0.4496 172.8701 -168.14 13.8532 -175.722 11.1852 -40.6215 146.2856 -6.1282 172.1492 -140.0947 38.1827 -161.9899 20.0004 -13.9502 168.0402 -1.654 178.5052 179.3227 -0.5181 -177.8305 2.8134 1.1428 -178.2133 0.469 -178.2006 -178.5058 2.8246 -0.0353 179.988 179.8043 -0.1724 0.1584 -179.8394 -179.6811 0.3211 -10.6364 178.4102 168.7121 -2.2413 -171.2477 8.8557 0.4992 -179.3974 0.6418 -179.4658 -179.382 0.5104 -0.0546 -179.849 178.6144 -1.1801 0.2638 -179.9297 -179.7385 0.0681 -0.3191 179.8707 179.4784 -0.3318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9089 LenP2D= 29577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.95D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00780 0.01100 0.01449 0.01524 0.01614 0.01666 0.01671 0.01689 0.01737 0.01765 0.01856 0.01954 0.01964 0.01968 0.01997 0.02047 0.02075 0.02111 0.02122 0.02173 0.02238 0.02263 0.02353 0.03739 0.04238 0.05640 0.09097 0.11282 0.14215 0.15580 0.15882 0.15994 0.16000 0.16001 0.16003 0.16012 0.16023 0.16034 0.16071 0.16261 0.21951 0.22378 0.22591 0.22792 0.23261 0.24259 0.24589 0.24826 0.24970 0.25069 0.25198 0.25614 0.26092 0.29574 0.33900 0.34500 0.34578 0.34660 0.34755 0.34863 0.35042 0.35503 0.36869 0.39021 0.39201 0.40004 0.40127 0.41565 0.41979 0.42513 0.42975 0.43572 0.44044 0.44254 0.44742 0.45308 0.45853 0.46173 0.46390 0.47984 0.49908 0.50467 0.50954 0.53736 0.56954 0.65549 0.71097 0.93220 0.98858 RFO step: Lambda=-1.31563856D-07. 1 2 0.00126656 0.00000086 0.00000092 0.00000065 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 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 2.44573 2.45264 2.77376 2.64417 2.53390 2.62125 2.54035 2.61795 1.92497 1.92652 2.61159 1.92114 1.91890 2.59003 1.92253 1.98016 2.73884 2.73184 2.71178 2.71289 2.70450 2.68560 2.72710 2.62315 2.07215 2.64334 2.06375 2.06810 2.63891 2.07210 2.69813 2.07021 2.06936 2.14710 2.08885 2.04723 2.21655 2.12069 2.02669 2.06259 2.07576 2.03835 2.14500 2.09937 2.15162 1.97175 2.15947 2.04897 2.06179 2.17177 2.08170 2.09055 2.11092 2.08527 2.04639 2.15130 2.17418 2.05676 2.04047 2.11882 2.07041 2.09392 2.10599 2.08819 2.08875 2.12396 2.04200 2.11717 2.10970 2.06895 2.10453 2.11365 2.08307 2.08643 2.08465 2.10414 2.09439 2.16343 2.14004 1.97951 2.03078 2.17422 2.07817 -0.80393 2.35963 2.33425 -0.78538 1.72438 -1.58700 2.94831 -0.17016 0.02665 -3.13617 -3.12401 0.02404 -3.07943 0.08307 -0.44543 2.71707 -0.01601 3.11950 -3.12500 0.01051 3.09549 -0.03949 -0.01859 3.12961 -0.03013 3.10710 -3.13449 0.00275 -3.06490 0.05334 0.03688 -3.12806 0.00389 -3.11325 -3.09762 0.06843 -0.00675 -3.13832 3.13924 0.00768 -0.00511 3.14112 3.13205 -0.00490 -0.22849 3.08145 2.93597 -0.03728 -2.98726 0.14251 -0.00233 3.12744 0.02389 -3.10537 -3.12786 0.02607 -0.00834 -3.14057 3.10879 -0.02344 0.00083 -3.14068 3.13768 -0.00382 0.00596 -3.13572 3.13817 -0.00351 0.00016 -0.00008 0.00003 0.00009 0.00009 0.00003 0.00001 -0.00008 0.00000 -0.00002 0.00003 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-0.00133 -0.00131 -0.00085 -0.00087 0.00004 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00006 0.00008 0.00008 0.00010 0.00002 0.00003 0.00000 0.00000 -0.00007 -0.00001 -0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00015 -0.00010 -0.00017 -0.00012 0.00012 0.00007 0.00006 0.00002 0.00003 0.00008 -0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00015 -0.00010 0.00002 0.00013 0.00004 0.00006 0.00000 -0.00018 -0.00001 -0.00004 0.00005 0.00003 0.00004 0.00005 0.00001 0.00003 -0.00001 0.00000 0.00009 0.00002 0.00005 0.00000 -0.00007 0.00005 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00001 0.00000 0.00008 -0.00009 0.00001 -0.00005 0.00005 0.00015 0.00042 0.00012 0.00001 0.00003 -0.00001 -0.00008 0.00029 -0.00021 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00014 -0.00008 -0.00005 -0.00006 0.00007 0.00003 -0.00006 0.00002 0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00018 0.00023 -0.00006 -0.00005 0.00017 -0.00012 0.00052 0.00052 0.00053 0.00053 -0.00024 0.00013 0.00067 0.00096 0.00050 0.00024 0.00010 -0.00028 -0.00025 0.00001 0.00113 0.00139 -0.00020 0.00016 -0.00104 -0.00069 -0.00006 -0.00045 -0.00009 -0.00048 0.00004 0.00009 -0.00003 0.00002 -0.00019 -0.00019 -0.00011 -0.00012 -0.00002 0.00000 -0.00009 -0.00008 0.00009 -0.00004 0.00004 -0.00009 -0.00002 -0.00003 0.00003 0.00002 0.00058 0.00021 0.00058 0.00021 -0.00041 -0.00035 -0.00008 -0.00003 -0.00006 -0.00012 0.00006 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 0.00021 -0.00009 0.00005 0.00015 0.00008 0.00008 -0.00001 -0.00023 -0.00002 -0.00008 0.00006 0.00004 0.00005 0.00000 0.00004 -0.00005 -0.00004 -0.00002 0.00010 0.00001 0.00004 0.00012 -0.00012 0.00007 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 0.00001 0.00001 0.00011 -0.00015 0.00004 -0.00010 0.00003 0.00026 0.00069 0.00011 0.00001 0.00008 -0.00003 -0.00003 0.00025 -0.00025 0.00010 -0.00001 -0.00009 0.00001 0.00001 -0.00002 0.00013 0.00000 -0.00013 -0.00012 0.00011 0.00005 -0.00008 0.00001 0.00007 -0.00001 -0.00003 0.00004 0.00006 -0.00010 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00011 0.00026 -0.00015 -0.00004 0.00014 -0.00009 0.00064 0.00063 0.00061 0.00059 -0.00006 0.00025 0.00072 0.00091 0.00083 0.00067 -0.00032 -0.00071 0.00006 0.00023 0.00220 0.00237 -0.00015 0.00023 -0.00237 -0.00200 -0.00091 -0.00132 -0.00005 -0.00045 0.00005 0.00008 -0.00003 0.00000 -0.00013 -0.00012 -0.00004 -0.00002 0.00000 0.00002 -0.00009 -0.00007 0.00001 -0.00005 -0.00001 -0.00008 -0.00001 -0.00003 0.00002 0.00000 0.00042 0.00011 0.00041 0.00010 -0.00029 -0.00028 -0.00002 -0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00005 -0.00002 -0.00002 -0.00003 -0.00004 2.44594 2.45255 2.77381 2.64432 2.53398 2.62134 2.54034 2.61772 1.92495 1.92644 2.61165 1.92118 1.91895 2.59003 1.92257 1.98011 2.73880 2.73182 2.71188 2.71290 2.70454 2.68571 2.72698 2.62322 2.07215 2.64334 2.06375 2.06812 2.63892 2.07211 2.69818 2.07022 2.06937 2.14721 2.08870 2.04727 2.21645 2.12072 2.02695 2.06328 2.07587 2.03836 2.14509 2.09933 2.15159 1.97200 2.15922 2.04907 2.06179 2.17168 2.08171 2.09056 2.11090 2.08540 2.04639 2.15117 2.17406 2.05687 2.04052 2.11874 2.07042 2.09399 2.10598 2.08816 2.08879 2.12402 2.04190 2.11721 2.10971 2.06893 2.10454 2.11365 2.08307 2.08642 2.08464 2.10415 2.09439 2.16332 2.14030 1.97936 2.03073 2.17436 2.07808 -0.80329 2.36026 2.33486 -0.78478 1.72432 -1.58675 2.94903 -0.16925 0.02748 -3.13551 -3.12433 0.02332 -3.07937 0.08330 -0.44323 2.71944 -0.01616 3.11973 -3.12737 0.00852 3.09458 -0.04081 -0.01864 3.12916 -0.03008 3.10719 -3.13452 0.00275 -3.06502 0.05323 0.03685 -3.12809 0.00389 -3.11323 -3.09771 0.06835 -0.00674 -3.13838 3.13923 0.00759 -0.00512 3.14109 3.13207 -0.00491 -0.22806 3.08156 2.93638 -0.03718 -2.98754 0.14223 -0.00235 3.12743 0.02386 -3.10541 -3.12782 0.02609 -0.00833 -3.14055 3.10878 -0.02345 0.00085 -3.14065 3.13773 -0.00377 0.00594 -3.13575 3.13814 -0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000024 0.006867 0.001267 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.649043e-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 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 13 13 14 14 15 16 16 17 17 18 3 3 11 12 19 19 20 19 27 28 20 29 30 20 31 32 10 11 14 13 16 12 15 15 21 17 22 23 18 24 18 25 26 1.2942 1.2979 1.4678 1.3992 1.3409 1.3871 1.3443 1.3854 1.0186 1.0195 1.382 1.0166 1.0154 1.3706 1.0174 1.0479 1.4493 1.4456 1.435 1.4356 1.4312 1.4212 1.4431 1.3881 1.0965 1.3988 1.0921 1.0944 1.3964 1.0965 1.4278 1.0955 1.0951 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 12 19 19 19 27 20 20 29 20 20 31 10 10 11 9 9 13 3 3 9 4 4 11 10 10 15 9 9 17 12 12 13 10 10 18 14 14 18 16 16 17 4 4 5 5 5 7 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 11 11 19 20 27 28 28 29 30 30 31 32 32 11 14 14 13 16 16 9 12 12 11 15 15 15 21 21 17 22 22 13 23 23 18 24 24 18 25 25 17 26 26 5 6 6 7 8 8 123.0198 119.6823 117.2976 126.999 121.5069 116.1206 118.1777 118.9324 116.7891 122.8996 120.2848 123.2787 112.9727 123.7285 117.3972 118.1321 124.433 119.2729 119.7797 120.9469 119.4773 117.2494 123.2606 124.5713 117.8436 116.9105 121.3995 118.6255 119.9726 120.6644 119.6445 119.6764 121.694 116.9977 121.3047 120.8771 118.5419 120.5805 121.1031 119.3513 119.5434 119.4417 120.5586 119.9996 123.9553 122.6154 113.4177 116.3549 124.5737 119.0704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 2 2 19 19 12 12 20 20 19 19 27 27 28 28 29 29 30 30 31 31 32 32 11 11 14 14 10 10 14 14 10 10 11 11 9 9 16 16 9 9 13 13 3 3 9 9 4 4 11 11 10 10 21 21 9 9 22 22 10 10 24 24 14 14 25 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 11 11 12 12 19 19 19 19 20 20 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 9 12 9 12 11 15 5 6 4 6 7 8 4 5 4 5 5 8 5 8 5 7 5 7 13 16 13 16 3 12 3 12 17 22 17 22 15 21 15 21 18 24 18 24 4 15 4 15 13 23 13 23 12 23 12 23 18 25 18 25 17 26 17 26 16 26 16 -46.0617 135.1969 133.7427 -44.9987 98.7994 -90.9283 168.9256 -9.7492 1.5268 -179.6896 -178.9926 1.3771 -176.4385 4.7593 -25.5212 155.6767 -0.9175 178.7341 -179.0492 0.6024 177.3583 -2.2626 -1.0654 179.3137 -1.7266 178.024 -179.593 0.1575 -175.6056 3.0563 2.1132 -179.2249 0.2227 -178.3762 -177.4806 3.9205 -0.387 -179.8125 179.8654 0.4399 -0.293 179.9729 179.4533 -0.2808 -13.0914 176.5539 168.2189 -2.1359 -171.1572 8.1653 -0.1335 179.189 1.369 -177.9245 -179.2131 1.4934 -0.4779 -179.9417 178.1205 -1.3432 0.0474 -179.9475 179.7761 -0.2188 0.3413 -179.6637 179.804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1673999999998 AuxInfo=1/0/N:18,17,16,14,13,15,10,9,12,11,20,19,7,8,6,4,5,3,1,2/E:(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1,20.1/rA:32O1O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;;;;;;s9;s3s9;s4s11;s10;s9;s12s13;s10;s14;s16s17;s4s5s6;s5s7s8;s13;s14;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.152724 0.000000 1.217032 1.229638 0.000000 3.911238 2.943858 2.941968 0.000000 5.353335 3.860894 4.467861 2.394246 0.000000 4.710626 2.729775 3.564603 2.429703 2.344690 0.000000 7.184004 5.999625 6.497772 4.298100 2.334100 4.631301 0.000000 5.654564 5.043793 5.102247 2.884522 2.463388 4.434081 2.382285 0.000000 2.912790 3.478353 2.503822 3.778121 6.005965 4.867089 8.015923 6.278169 0.000000 4.288739 4.661008 3.793388 4.225241 6.569182 5.459312 8.488658 6.696880 1.419425 0.000000 2.318356 2.302251 1.463080 2.478892 4.599219 3.610502 6.639105 5.029166 1.443292 2.460228 0.000000 3.464702 2.886593 2.482996 1.397361 3.732799 3.024698 5.692394 4.118031 2.474705 2.840848 1.401647 0.000000 5.004275 4.958226 4.282754 3.661751 5.957951 5.051737 7.736019 6.015614 2.468819 1.435408 2.819874 2.438558 0.000000 2.851735 3.950706 2.934256 4.994798 7.077865 5.859755 9.102494 7.371246 1.428427 2.445534 2.525487 3.797225 3.763017 0.000000 4.691195 4.266252 3.798268 2.404332 4.635209 3.955459 6.387771 4.772496 2.843405 2.436955 2.451165 1.442150 1.363196 4.270738 0.000000 5.268616 5.880803 4.965450 5.650383 7.994853 6.801817 9.902228 8.058956 2.462349 1.426864 3.770645 4.267691 2.484956 2.806662 3.734078 0.000000 4.155730 5.298324 4.309123 6.199696 8.368783 7.082297 10.382494 8.579115 2.437344 2.806275 3.774132 4.911765 4.241661 1.375404 5.081221 2.418185 0.000000 5.221121 6.143225 5.171976 6.485092 8.782948 7.501664 10.753022 8.893621 2.832108 2.433484 4.274424 5.110567 3.742582 2.430879 4.869835 1.374543 1.420865 0.000000 4.405468 2.843728 3.364858 1.329439 1.407055 1.410359 3.677597 3.056857 4.693485 5.255761 3.314752 2.463129 4.727435 5.798320 3.467104 6.673679 7.061275 7.448387 0.000000 5.890557 4.782159 5.169618 2.905872 1.335987 3.626639 1.420359 1.396012 6.602246 7.090795 5.235396 4.297851 6.396301 7.700143 5.063509 8.505366 8.969892 9.337359 2.448667 0.000000 6.076948 6.027488 5.375020 4.538024 6.744283 5.889018 8.396077 6.701573 3.446301 2.177526 3.912259 3.436324 1.092567 4.621312 2.137501 2.690972 4.856061 4.061156 5.578907 7.115585 0.000000 2.186196 3.554910 2.591014 5.162301 7.015934 5.851430 9.024862 7.388628 2.186213 3.438379 2.770264 4.162809 4.649363 1.093613 4.929280 3.899969 2.139119 3.420491 5.818580 7.660245 5.585610 0.000000 5.593235 4.960763 4.655128 2.576725 4.456926 4.079529 5.972630 4.512378 3.934392 3.438704 3.423126 2.175050 2.147364 5.361992 1.091441 4.629986 6.150571 5.848832 3.498767 4.763796 2.492395 6.001320 0.000000 6.290746 6.790676 5.921526 6.224938 8.564236 7.416525 10.390428 8.550969 3.440620 2.171990 4.630431 4.881991 2.693515 3.896365 4.052679 1.089761 3.414778 2.146177 7.271414 9.024954 2.437686 4.989675 4.766618 0.000000 4.606837 5.913724 4.958227 7.128536 9.216712 7.906697 11.232907 9.444095 3.429625 3.896777 4.665824 5.891153 5.332136 2.144227 6.151194 3.395871 1.090633 2.169190 7.932995 9.830719 5.925800 2.467759 7.226898 4.304243 0.000000 6.214896 7.195801 6.230217 7.554724 9.861887 8.549722 11.821654 9.935837 3.920104 3.428587 5.362572 6.175300 4.631145 3.404866 5.841478 2.148783 2.170340 1.088250 8.523860 10.406883 4.766392 4.301579 6.771924 2.492279 2.478077 0.000000 5.366810 3.280717 4.294481 3.298105 2.443362 1.016963 4.519527 4.819512 5.811705 6.454643 4.545330 4.024496 6.060200 6.719079 4.955046 7.780796 7.956879 8.437215 2.072477 3.776474 6.876201 6.614013 5.004358 8.403107 8.729862 9.478820 0.000000 4.113227 2.091060 2.951520 2.713467 3.204970 1.022497 5.530245 5.084269 4.229451 4.944509 3.082059 2.867363 4.779227 5.084908 3.886006 6.220498 6.291151 6.792849 2.071798 4.438984 5.682484 5.038223 4.259686 6.914833 7.063650 7.827217 1.692891 0.000000 7.515414 6.103475 6.772325 4.720742 2.444411 4.514739 1.020524 3.279497 8.414776 8.936108 7.006632 6.103597 8.210240 9.471282 6.853135 10.360007 10.774236 11.186678 3.841489 2.066424 8.889935 9.349251 6.454333 10.870703 11.605552 12.263283 4.184569 5.446752 0.000000 7.533261 6.552858 6.984170 4.964501 3.158353 5.489705 1.013157 2.600742 8.578135 9.098703 7.211322 6.343801 8.396683 9.605736 7.075839 10.499705 10.891819 11.308265 4.465989 2.084416 9.068981 9.473640 6.697399 11.009857 11.707539 12.373836 5.382133 6.332911 1.685503 0.000000 6.517772 6.035923 6.031133 3.777519 3.328745 5.376470 2.574829 1.009196 7.059872 7.374571 5.887127 4.936492 6.614876 8.166920 5.413899 8.691593 9.324948 9.569095 4.011632 2.093740 7.199163 8.223440 5.038456 9.111078 10.198984 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13259 0.85893 0.98135 0.91290 1.11960 1.21732 1.01555 0.34257 0.34018 0.25217 1.13258 0.85896 0.97766 0.91506 1.00932 1.29209 1.05446 0.27682 0.40841 0.27886 1.15948 0.83056 0.89593 0.57929 0.98592 1.03016 0.96955 0.21073 0.20024 0.11902 1.15942 0.83069 0.84402 0.74766 0.93331 1.02648 1.05710 0.00589 0.29954 0.32389 1.15954 0.83063 0.86493 0.69168 0.96949 0.98972 1.03300 0.09145 0.33112 0.20764 1.15921 0.83114 0.83414 0.75304 1.00643 1.11960 0.98866 0.18386 0.43968 0.26214 1.15923 0.83118 0.83453 0.75454 0.93798 1.18214 0.99145 0.18359 0.53584 0.19078 1.15913 0.83129 0.82917 0.73096 1.01451 1.12156 1.00187 0.22831 0.43397 0.24943 1.17430 0.81376 0.75314 0.45613 0.90670 0.92967 0.78912 -0.07491 -0.18374 0.20789 1.17430 0.81381 0.75420 0.44206 0.92802 0.91008 0.79311 -0.09127 -0.34346 0.19480 1.17422 0.81379 0.75012 0.38311 0.92783 0.78274 0.90672 -0.07317 0.02217 0.22753 1.17438 0.81390 0.76495 0.38564 0.86501 0.93699 0.77745 -0.07887 -0.00218 0.19084 1.17437 0.81394 0.75622 0.54366 0.93837 0.93506 0.75019 0.15989 0.15080 0.23329 1.17433 0.81400 0.75138 0.53978 0.92360 0.94393 0.76902 0.03129 0.18676 0.22847 1.17435 0.81399 0.75202 0.54716 0.94850 0.90542 0.77792 0.09102 0.11483 0.23863 1.17435 0.81397 0.75370 0.53566 0.91831 0.94448 0.76739 0.07527 0.20383 0.24558 1.17439 0.81409 0.75518 0.52701 0.94009 0.92297 0.75703 0.06720 0.06305 0.23921 1.17437 0.81413 0.75375 0.52166 0.94647 0.91463 0.76627 0.14433 -0.02317 0.23454 1.17451 0.81439 0.78427 0.26220 0.87007 0.79426 0.83592 0.07545 0.16718 0.10335 1.17453 0.81452 0.78463 0.23457 0.84899 0.78560 0.85375 0.00941 0.16865 0.13217 0.51707 0.24020 0.51239 0.21730 0.51340 0.22536 0.51901 0.23595 0.51818 0.24758 0.51919 0.24668 0.49427 0.19302 0.48678 0.18462 0.49026 0.18264 0.50158 0.20548 0.50000 0.19203 0.47327 0.14773 2.3927 -2.9797 -0.8139 3.9072 -76.6968 -114.4992 -113.0569 2.2912 -10.0911 7.3023 24.7209 -13.0816 -11.6393 2.2912 -10.0911 7.3023 116.6868 14.7150 -43.7220 -31.4771 31.0613 -73.5888 33.0260 24.9801 -10.0227 25.7950 -4777.6425 -1242.8289 -540.0500 95.2007 -325.7951 -33.7573 5.2421 -114.5058 79.5450 -1272.9882 -1123.8876 -305.7024 76.7046 -59.2711 -36.7611 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 0 260.1673999999998 AuxInfo=1/0/N:18,17,16,14,13,15,10,9,12,11,20,19,7,8,6,4,5,3,1,2/E:(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1,20.1/rA:32O1O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;;;;;;s9;s3s9;s4s11;s10;s9;s12s13;s10;s14;s16s17;s4s5s6;s5s7s8;s13;s14;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278201 0.000000 1.294224 1.297882 0.000000 3.945054 2.874765 2.904705 0.000000 5.710642 4.062446 4.710754 2.408268 0.000000 5.067823 3.027879 3.822509 2.391580 2.317482 0.000000 7.249572 5.966397 6.500194 4.215790 2.316574 4.625180 0.000000 5.516246 4.787731 4.883593 2.621516 2.403480 4.220906 2.372567 0.000000 2.972718 3.552244 2.516463 3.816205 6.122761 4.927780 7.995304 6.087274 0.000000 4.381686 4.729112 3.821465 4.281652 6.586967 5.380310 8.438052 6.520343 1.449331 0.000000 2.389745 2.363538 1.467809 2.496848 4.743552 3.719121 6.622423 4.817758 1.445627 2.473587 0.000000 3.534226 2.868798 2.466646 1.399234 3.720784 2.936481 5.601915 3.866518 2.522509 2.894402 1.421156 0.000000 5.085204 4.975957 4.283044 3.714771 5.864599 4.832356 7.643457 5.834884 2.489228 1.435598 2.816941 2.472722 0.000000 2.915927 4.068203 2.981154 5.038180 7.269984 6.012990 9.119717 7.205629 1.435011 2.474086 2.548549 3.853045 3.786304 0.000000 4.755821 4.242739 3.775407 2.434477 4.496981 3.694444 6.267634 4.556021 2.868598 2.462575 2.441053 1.443119 1.388113 4.302520 0.000000 5.365781 5.964167 5.005327 5.711574 8.010285 6.718362 9.852989 7.897383 2.491821 1.431159 3.789408 4.325504 2.494445 2.836855 3.768113 0.000000 4.245788 5.432548 4.378029 6.264354 8.544454 7.199462 10.406765 8.438788 2.462387 2.832771 3.812079 4.984163 4.268319 1.398795 5.125952 2.439004 0.000000 5.321619 6.261646 5.234924 6.559666 8.882025 7.518188 10.747802 8.754341 2.868271 2.459590 4.311533 5.187353 3.772661 2.461425 4.921917 1.396450 1.427787 0.000000 4.723801 3.046240 3.591205 1.340880 1.387108 1.385358 3.613525 2.847609 4.808259 5.280171 3.460530 2.452350 4.647063 5.976209 3.333903 6.697776 7.223412 7.546352 0.000000 6.022178 4.780018 5.215366 2.838942 1.344297 3.579719 1.381994 1.370585 6.615764 7.066922 5.251899 4.226025 6.319485 7.757780 4.950975 8.485248 9.033277 9.366760 2.383311 0.000000 6.165120 6.040940 5.379175 4.587265 6.580849 5.594814 8.271188 6.527233 3.476385 2.184413 3.913431 3.464219 1.096536 4.655917 2.156409 2.709887 4.892984 4.101797 5.442146 7.004280 0.000000 2.241622 3.703452 2.658775 5.203820 7.287552 6.110281 9.078406 7.236288 2.191393 3.468078 2.804108 4.219199 4.674172 1.092089 4.960816 3.928548 2.159150 3.446772 6.063586 7.758387 5.619765 0.000000 5.657842 4.925118 4.633912 2.611348 4.215088 3.726756 5.818367 4.305789 3.962407 3.461407 3.420627 2.171218 2.168689 5.396550 1.094394 4.660685 6.196051 5.899518 3.276996 4.604531 2.504725 6.037001 0.000000 6.394704 6.865329 5.961295 6.291665 8.522686 7.262990 10.320266 8.397542 3.476890 2.179483 4.651555 4.940144 2.706623 3.933291 4.090908 1.096508 3.440872 2.170348 7.247905 8.980786 2.458378 5.025009 4.799755 0.000000 4.680207 6.051609 5.026475 7.187417 9.423914 8.064142 11.269344 9.308250 3.450946 3.928271 4.701960 5.960861 5.363825 2.158473 6.197118 3.427975 1.095507 2.186601 8.118857 9.908902 5.970824 2.476575 7.274405 4.343709 0.000000 6.326414 7.325509 6.304821 7.634327 9.954947 8.557211 11.816421 9.805465 3.963239 3.455148 5.406538 6.255831 4.660820 3.447344 5.895371 2.168911 2.191170 1.095060 8.617217 10.436841 4.804926 4.341593 6.822907 2.511049 2.515493 0.000000 5.862487 3.694212 4.660083 3.272635 2.413527 1.018649 4.549154 4.667198 5.910441 6.369071 4.702532 3.948243 5.797074 6.942205 4.657246 7.683602 8.129391 8.469573 2.049256 3.757226 6.504613 6.980086 4.575569 8.206697 8.961794 9.496423 0.000000 4.527526 2.487857 3.258933 2.637573 3.218584 1.019470 5.527224 4.859032 4.264210 4.809398 3.175041 2.727120 4.484549 5.239632 3.555126 6.085532 6.397826 6.775599 2.071802 4.403358 5.315311 5.327199 3.854879 6.701357 7.222411 7.801882 1.755492 0.000000 7.752354 6.229693 6.927473 4.704986 2.455063 4.593889 1.016624 3.273081 8.491498 8.940940 7.098031 6.077171 8.132164 9.611870 6.744423 10.362253 10.909598 11.260155 3.841699 2.051802 8.750049 9.554640 6.271501 10.825985 11.768185 12.332522 4.295481 5.545501 0.000000 7.761233 6.698552 7.127517 4.892682 3.261004 5.578387 1.015438 2.622354 8.596389 9.028262 7.253283 6.257152 8.233197 9.701638 6.885003 10.424203 10.977427 11.315359 4.479068 2.113176 8.833737 9.648555 6.418142 10.877614 11.829250 12.374353 5.552592 6.452173 1.762337 0.000000 6.091512 5.621423 5.620397 3.553478 3.327840 5.236513 2.625058 1.017359 6.780011 7.194554 5.579875 4.701667 6.524253 7.848162 5.314859 8.524662 9.051276 9.363080 3.864658 2.108019 7.167956 7.858484 5.041163 9.003000 9.895430 10.391504 5.654862 5.866938 3.629888 2.466131 0.000000 4.685096 4.087308 4.013272 1.772686 2.546440 3.797335 3.275337 1.047854 5.050670 5.488405 3.815081 2.886615 4.868437 6.187300 3.631723 6.864434 7.402508 7.706850 2.431038 2.024242 5.621135 6.270370 3.541891 7.394380 8.286551 8.759081 4.442800 4.269901 4.070028 3.648934 1.821229 0.000000 0.7720762 0.1858864 0.1685426 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= 215 215 215 215 215 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9089 LenP2D= 29561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -941.716460474134 -941.415954903316 0.300505570817 -939.746493776965 1.669461126352 -941.944644560010 -2.198150783045 -942.066103208676 -0.121458648666 -942.065559292711 0.000543915964 -942.166742770383 -0.101183477672 -942.176954390407 -0.010211620024 -942.177800342480 -0.000845952073 -942.178020888440 -0.000220545960 -942.178030536927 -0.000009648487 -942.178032108936 -0.000001572008 -942.178065578121 -0.000033469185 -942.178063148351 0.000002429771 -942.178065978774 -0.000002830424 -942.178066144484 -0.000000165710 -942.178066203122 -0.000000058638 -942.178066220072 -0.000000016949 -942.178066220761 -0.000000000690 -942.178066220820 -0.000000000059 -942.178066220854 -0.000000000034 -942.178066221 21 9.385796564712e+02 -5.180837227011e+03 1.809642888929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.41364773e-01 -1.17230604e+00 -3.20206367e-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 8 8 7 7 7 7 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 -0.036698367 0.053849815 -0.077839258 0.056896751 0.030406384 0.062682736 -0.016850113 -0.070293052 0.011088215 0.001692173 0.005774863 -0.002318183 -0.001500135 -0.004568445 0.002638539 -0.000950351 0.001171820 -0.012459175 -0.013875104 0.006974029 -0.003017566 -0.004301017 -0.001349107 0.013499540 0.006244848 0.016611571 -0.003279708 -0.003478363 -0.016209675 0.001812514 -0.016382099 -0.011773331 -0.000811354 0.020945627 -0.003008916 0.004524031 -0.018370891 -0.004568126 0.000037977 0.012282102 0.011718617 -0.000022408 0.013134703 0.004560442 -0.000051937 0.009031086 -0.009921899 0.002404001 -0.015477501 -0.000881737 -0.000446589 -0.013380883 0.007532621 -0.002786655 0.012087774 -0.003364101 0.007168396 0.003122273 0.003432427 0.003291550 -0.000756957 -0.002440739 0.000455266 -0.001119889 -0.001218288 0.000086653 0.002254770 0.000240291 -0.000613092 -0.000800859 -0.004316542 0.000717893 -0.001449922 0.003006228 -0.000620883 -0.004451214 -0.001976707 -0.000206090 0.009224966 -0.002786878 -0.001130815 -0.003780732 -0.004804982 -0.002245987 -0.005326152 -0.002671749 0.005633838 0.004387857 -0.003765953 -0.011034250 0.010985006 -0.003165685 -0.005063090 -0.003339388 0.007806804 0.007905891 0.077839258 0.017192858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -942.205951413968 -942.205960074280 -0.000008660312 -942.205957313884 0.000002760396 -942.205960095658 -0.000002781774 -942.205960227008 -0.000000131350 -942.205960231810 -0.000000004802 -942.205960234212 -0.000000002402 -942.205960234308 -0.000000000096 -942.205960234296 0.000000000012 -942.205960234 9 9.378869335786e+02 -5.166267535165e+03 1.802999814474e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785827 -18.785485 -14.193804 -14.025813 -14.012227 -14.001841 -13.980907 -13.972373 -10.022568 -10.003770 -9.963579 -9.956166 -9.934269 -9.924970 -9.920136 -9.914392 -9.912202 -9.910818 -9.910055 -9.906364 -1.091939 -0.935654 -0.920006 -0.878716 -0.821743 -0.810963 -0.791808 -0.783747 -0.749378 -0.732517 -0.677697 -0.677292 -0.630273 -0.602379 -0.568710 -0.566036 -0.540658 -0.526661 -0.516262 -0.501917 -0.480831 -0.479117 -0.472927 -0.465723 -0.443521 -0.438474 -0.434299 -0.427972 -0.418559 -0.409583 -0.392788 -0.384398 -0.382117 -0.374025 -0.357901 -0.350011 -0.324905 -0.317656 -0.309749 -0.306466 -0.271306 -0.256594 -0.253309 -0.241373 -0.234508 -0.224118 -0.219415 -0.212975 -0.204282 -0.192643 -0.191556 -0.119747 -0.072472 -0.047905 -0.032159 -0.012766 0.035708 0.043336 0.055348 0.077977 0.081111 0.087803 0.099541 0.104831 0.109809 0.121509 0.127269 0.131625 0.134746 0.147295 0.152401 0.157876 0.172429 0.179481 0.182492 0.200188 0.213323 0.218632 0.220466 0.235798 0.243707 0.247525 0.260637 0.265500 0.268848 0.276261 0.277991 0.291479 0.293876 0.303808 0.309662 0.314077 0.330175 0.336536 0.343452 0.344581 0.352575 0.358780 0.365638 0.369073 0.374855 0.376812 0.382866 0.389686 0.397032 0.400565 0.407659 0.412539 0.414651 0.424869 0.428685 0.431904 0.445069 0.450908 0.462583 0.465716 0.476425 0.490310 0.495266 0.504580 0.507892 0.514126 0.532392 0.534802 0.550531 0.554916 0.571320 0.583271 0.586175 0.600548 0.617420 0.626004 0.639660 0.653016 0.655861 0.677357 0.685519 0.698969 0.703267 0.713996 0.738689 0.750578 0.764046 0.776364 0.786306 0.794887 0.822536 0.835429 0.846136 0.870245 0.872723 0.894598 0.902659 0.929081 0.935124 0.946221 0.954416 0.974405 0.989084 0.995554 1.007595 1.010176 1.026284 1.082038 1.109757 1.115758 1.132694 1.139995 1.167929 1.173946 1.188374 1.222849 1.241009 1.313353 1.317669 1.361392 1.372017 1.411007 1.431430 1.455110 1.473349 1.545574 1.603069 1.735433 22.261764 22.390519 22.450791 22.473966 22.568974 22.577149 22.610968 22.671197 22.685142 22.728271 22.762545 22.787422 31.349329 31.424463 31.480395 31.491442 31.551433 31.599850 41.473452 41.550938 29.116862 29.116847 22.047143 22.046266 22.045488 22.045749 22.045320 22.045994 15.960995 15.960111 15.955736 15.952712 15.953742 15.953345 15.953920 15.953930 15.954168 15.955622 15.955774 15.954157 2.487008 2.806331 1.867791 1.907044 1.740635 1.994159 1.724329 2.048875 1.770400 1.697892 1.756385 1.718785 1.906311 1.780625 1.635983 1.531009 1.542100 1.789768 1.448873 1.588113 1.552150 1.408705 2.002310 1.592764 1.760998 1.506447 1.594624 2.112017 1.604708 1.600182 1.512945 1.280005 1.329893 1.364878 1.072977 1.354807 1.421433 1.374093 1.310083 1.453774 1.211122 1.458667 2.407732 2.344208 1.706430 2.276217 1.884029 1.464517 1.758958 1.690439 1.815061 2.553543 1.603902 1.515388 1.989510 1.571759 1.524741 1.489677 2.159449 2.502696 1.905045 1.486631 1.334075 1.298606 1.565494 1.848362 1.546589 1.185785 1.361503 1.363459 1.420709 1.893208 1.564407 1.900979 1.617085 2.067923 1.565169 2.662751 1.478253 1.491355 1.382723 1.470220 1.367186 1.730838 1.568263 1.429565 1.717154 1.218598 1.405621 1.424837 1.545833 1.634201 1.732532 1.729715 1.533710 1.946348 1.764175 2.057848 1.751881 1.881952 1.994465 1.950993 1.844786 1.789806 2.311652 2.110803 2.026971 1.784070 1.856514 2.032946 2.229096 2.151486 2.303086 2.199665 2.168611 2.053511 2.209380 2.435004 2.285059 2.299563 2.013163 2.694667 2.957320 2.120741 2.640192 2.062820 2.212205 1.776518 2.245130 2.457075 2.447932 2.862782 2.863573 2.425549 2.298113 2.329285 2.406293 2.730512 2.447943 2.478303 2.451244 2.211568 2.197247 2.432707 2.387914 2.362095 2.296759 2.633399 2.770998 2.696035 2.378354 3.139716 2.762231 2.738384 2.805799 3.078277 2.890031 2.815533 2.998235 2.917979 2.957480 2.841303 2.948933 2.675486 2.705771 2.860835 2.670027 2.737316 2.658863 3.010559 2.878627 2.930142 2.756034 2.792340 3.511762 3.689919 3.580656 3.432653 3.419936 3.176335 3.592106 4.247325 4.831289 5.279717 57.411144 57.397578 57.396495 57.406963 57.401145 57.402343 57.413893 57.404928 57.403003 57.399482 57.390109 57.377742 80.067151 80.072170 80.073851 80.073198 80.072477 80.070130 105.851161 105.839697 9.378869335786D+02 PT5610.800S 2018-03-21T06:37:53.000+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 O O N N N N 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 -0.173169 -0.204211 0.019128 -0.227993 -0.169197 -0.577914 -0.601244 -0.600208 0.227940 0.424361 0.084923 0.171892 -0.455797 -0.362532 -0.363840 -0.432538 -0.260228 -0.246975 0.118399 0.193190 0.242733 0.270307 0.261244 0.245041 0.234239 0.234124 0.312710 0.328598 0.327099 0.292940 0.307973 0.379006 0.00000 -14.00184 -13.98091 -13.97237 -10.02257 -10.00377 -9.96358 -9.95617 -9.93427 -9.92497 -9.92014 -9.91439 -9.91220 -9.91082 -9.91006 -9.90636 -1.09194 -0.93565 -0.92001 -0.87872 -0.82174 -0.81096 -0.79181 -0.78375 -0.74938 -0.73252 -0.67770 -0.67729 -0.63027 -0.60238 -0.56871 -0.56604 -0.54066 -0.52666 -0.51626 -0.50192 -0.48083 -0.47912 -0.47293 -0.46572 -0.44352 -0.43847 -0.43430 -0.42797 -0.41856 -0.40958 -0.39279 -0.38440 -0.38212 -0.37402 -0.35790 -0.35001 -0.32490 -0.31766 -0.30975 -0.30647 -0.27131 -0.25659 -0.25331 -0.24137 -0.23451 -0.22412 -0.21941 -0.21297 -0.20428 -0.19264 -0.19156 -0.11975 -0.07247 -0.04791 -0.03216 -0.01277 0.03571 0.04334 0.05535 0.07798 0.08111 0.08780 0.09954 0.10483 0.10981 0.12151 0.12727 0.13163 0.13475 0.14729 0.15240 0.15788 0.17243 0.17948 0.18249 0.20019 0.21332 0.21863 0.22047 0.23580 0.24371 0.24753 0.26064 0.26550 0.26885 0.27626 0.27799 0.29148 0.29388 0.30381 0.30966 0.31408 0.33018 0.33654 0.34345 0.34458 0.35258 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6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13276 0.85883 0.98967 0.93589 1.10896 1.21230 0.96523 0.36527 0.37639 0.26517 1.13275 0.85884 0.98883 0.93472 0.97838 1.26843 1.03986 0.28869 0.41576 0.30670 1.15966 0.83051 0.89006 0.66579 0.96252 1.00115 0.94436 0.21351 0.18887 0.13329 1.15937 0.83077 0.83252 0.77295 0.92100 1.06318 1.04596 0.01376 0.36657 0.30830 1.15953 0.83063 0.86561 0.69226 0.96149 1.00563 1.03269 0.09396 0.34892 0.19709 1.15912 0.83125 0.82759 0.73591 1.00598 1.15672 0.97813 0.19450 0.48358 0.22330 1.15905 0.83139 0.82092 0.71986 0.94749 1.20238 1.00971 0.17930 0.52720 0.22743 1.15910 0.83130 0.82530 0.73093 1.03103 1.15998 0.95840 0.26655 0.50883 0.16125 1.17434 0.81378 0.75226 0.47425 0.90248 0.91490 0.78960 -0.08185 -0.18521 0.19923 1.17433 0.81382 0.75350 0.46129 0.92460 0.89809 0.79056 -0.09361 -0.32983 0.17998 1.17429 0.81377 0.75126 0.42489 0.92719 0.77210 0.89184 -0.07631 0.00413 0.22346 1.17440 0.81391 0.76383 0.39981 0.86533 0.92678 0.77371 -0.10377 0.01452 0.19816 1.17440 0.81396 0.75534 0.56200 0.92809 0.92850 0.75203 0.17242 0.15267 0.23417 1.17436 0.81402 0.75187 0.55382 0.91159 0.94001 0.76736 0.03360 0.19644 0.22764 1.17438 0.81400 0.75223 0.55249 0.94006 0.90089 0.77498 0.09568 0.09570 0.24012 1.17438 0.81400 0.75287 0.55485 0.91250 0.93288 0.76785 0.07345 0.20151 0.24876 1.17442 0.81412 0.75552 0.53543 0.93219 0.91372 0.75580 0.07219 0.05514 0.23864 1.17440 0.81415 0.75378 0.53378 0.94007 0.90419 0.76448 0.13756 -0.00864 0.23097 1.17447 0.81438 0.78509 0.21750 0.88056 0.79114 0.84520 0.06088 0.16691 0.07924 1.17448 0.81450 0.78624 0.17875 0.85429 0.78085 0.87846 -0.00089 0.15997 0.12917 0.51491 0.24498 0.51136 0.21071 0.51240 0.23187 0.51588 0.24115 0.51568 0.25299 0.51576 0.25328 0.48976 0.18866 0.48780 0.17751 0.48573 0.17154 0.49399 0.19578 0.49466 0.20697 0.44998 0.12705 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 O O N N N N 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 -0.210472 -0.212963 0.010276 -0.314385 -0.187786 -0.596075 -0.624741 -0.632671 0.246219 0.427268 0.093378 0.173322 -0.473566 -0.370705 -0.340531 -0.433058 -0.247171 -0.244738 0.184620 0.244186 0.240105 0.277935 0.255725 0.242967 0.231321 0.230966 0.321580 0.334693 0.342737 0.310238 0.298365 0.422964 0.00000 1.16406145e+00 -1.60835984e+00 -1.22424447e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9587 -4.0880 -0.3112 5.0560 -69.8048 -119.0130 -110.0760 -2.0642 -10.8649 5.0809 29.8265 -19.3817 -10.4447 -2.0642 -10.8649 5.0809 159.8568 7.1862 -31.5655 -38.6618 -7.2960 -77.0160 42.5331 21.6102 -3.2846 22.3649 -4365.8015 -1249.7434 -523.9706 -159.0033 -392.1937 -13.7401 44.3435 -159.4847 123.3327 -1283.1062 -1096.1860 -329.3058 75.8377 -66.7144 -29.1706 0 -942.2059602 7.943E-9 4.601E-5 22.1752364,-14.4098399,-7.7653964,-1.5347172,-8.0778237,3.7775201 C01 [X(C12H12N6O2)] 1.1640615 -1.6083598 -0.1224244 @ -0.000088508 0.000076387 -0.000117545 -0.000065827 -0.000027415 -0.000045924 0.000170448 -0.000023755 0.000161240 0.000077424 -0.000026820 -0.000103264 0.000033749 -0.000030152 0.000011284 0.000031032 0.000014540 -0.000101558 0.000006229 -0.000017422 -0.000002675 0.000013599 0.000015085 0.000043613 0.000042236 -0.000056825 0.000027056 0.000022153 0.000027820 -0.000007680 -0.000057979 0.000008955 -0.000014854 -0.000093502 -0.000074461 0.000036366 -0.000031501 -0.000033632 0.000002805 -0.000029858 0.000024460 -0.000012619 0.000020562 0.000061165 -0.000020353 -0.000018819 0.000001680 -0.000005636 0.000022814 0.000017177 -0.000003847 -0.000000011 -0.000021264 0.000001545 -0.000052183 0.000053733 0.000167133 -0.000040450 0.000057952 -0.000025116 -0.000001870 0.000004021 0.000000121 0.000007365 0.000003361 0.000000628 0.000009625 0.000003939 -0.000003375 0.000003110 -0.000002796 -0.000003647 -0.000001590 -0.000000276 -0.000003798 -0.000001935 0.000000484 -0.000002104 -0.000004803 -0.000004692 0.000007305 0.000010556 -0.000021976 0.000031751 0.000008325 0.000005840 0.000018060 0.000017773 -0.000010081 -0.000004973 -0.000001190 -0.000006637 -0.000016568 -0.000006974 -0.000018394 -0.000013373 260.1673999999998 AuxInfo=1/0/N:18,17,16,14,13,15,10,9,12,11,20,19,7,8,6,4,5,3,1,2/E:(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1,20.1/rA:32O1O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;;;;;;s9;s3s9;s4s11;s10;s9;s12s13;s10;s14;s16s17;s4s5s6;s5s7s8;s13;s14;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000276797 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H12N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1673999999998 0 1 AuxInfo=1/0/N:18,17,16,14,13,15,10,9,12,11,20,19,7,8,6,4,5,3,1,2/E:(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1,20.1/rA:32O1O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;;;;;;s9;s3s9;s4s11;s10;s9;s12s13;s10;s14;s16s17;s4s5s6;s5s7s8;s13;s14;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8103.inp" -scrdir="/scratch/" chk=000276797-Freq.chk nprocshared=4 mem=3GB #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 000276797 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 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 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| 0.000247 0.000063 0.119838 0.030150 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.236424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.1748897841 224 528 224 71 71 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 32 32 32 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 0 260.1673999999998 AuxInfo=1/0/N:18,17,16,14,13,15,10,9,12,11,20,19,7,8,6,4,5,3,1,2/E:(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1,20.1/rA:32O1O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;;;;;;s9;s3s9;s4s11;s10;s9;s12s13;s10;s14;s16s17;s4s5s6;s5s7s8;s13;s14;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278201 0.000000 1.294225 1.297881 0.000000 3.945054 2.874764 2.904705 0.000000 5.710641 4.062445 4.710754 2.408267 0.000000 5.067823 3.027879 3.822509 2.391580 2.317481 0.000000 7.249571 5.966397 6.500194 4.215790 2.316575 4.625180 0.000000 5.516245 4.787731 4.883593 2.621516 2.403480 4.220906 2.372568 0.000000 2.972717 3.552243 2.516463 3.816205 6.122760 4.927780 7.995304 6.087274 0.000000 4.381686 4.729112 3.821465 4.281652 6.586966 5.380310 8.438052 6.520343 1.449332 0.000000 2.389745 2.363538 1.467809 2.496849 4.743552 3.719122 6.622424 4.817758 1.445626 2.473586 0.000000 3.534226 2.868797 2.466646 1.399234 3.720783 2.936481 5.601915 3.866518 2.522509 2.894402 1.421157 0.000000 5.085203 4.975956 4.283044 3.714771 5.864599 4.832357 7.643458 5.834883 2.489228 1.435597 2.816941 2.472723 0.000000 2.915927 4.068202 2.981154 5.038179 7.269983 6.012990 9.119717 7.205629 1.435011 2.474086 2.548549 3.853045 3.786303 0.000000 4.755821 4.242739 3.775407 2.434477 4.496980 3.694445 6.267634 4.556021 2.868597 2.462575 2.441053 1.443119 1.388113 4.302519 0.000000 5.365780 5.964166 5.005327 5.711575 8.010285 6.718363 9.852989 7.897383 2.491821 1.431159 3.789407 4.325505 2.494444 2.836854 3.768113 0.000000 4.245787 5.432547 4.378029 6.264354 8.544453 7.199462 10.406765 8.438788 2.462387 2.832771 3.812079 4.984164 4.268318 1.398795 5.125952 2.439003 0.000000 5.321619 6.261645 5.234924 6.559666 8.882024 7.518188 10.747802 8.754340 2.868271 2.459590 4.311532 5.187353 3.772660 2.461425 4.921917 1.396450 1.427787 0.000000 4.723800 3.046240 3.591204 1.340879 1.387108 1.385357 3.613525 2.847610 4.808258 5.280170 3.460531 2.452349 4.647063 5.976209 3.333903 6.697776 7.223411 7.546352 0.000000 6.022178 4.780019 5.215366 2.838942 1.344297 3.579719 1.381994 1.370586 6.615764 7.066922 5.251900 4.226025 6.319486 7.757780 4.950975 8.485249 9.033277 9.366760 2.383312 0.000000 6.165120 6.040940 5.379176 4.587265 6.580849 5.594815 8.271189 6.527233 3.476385 2.184413 3.913431 3.464220 1.096537 4.655917 2.156410 2.709887 4.892984 4.101797 5.442146 7.004281 0.000000 2.241623 3.703451 2.658776 5.203820 7.287552 6.110281 9.078406 7.236288 2.191392 3.468078 2.804108 4.219199 4.674172 1.092088 4.960815 3.928547 2.159149 3.446771 6.063586 7.758388 5.619765 0.000000 5.657841 4.925117 4.633912 2.611348 4.215087 3.726755 5.818367 4.305788 3.962407 3.461408 3.420627 2.171218 2.168690 5.396549 1.094394 4.660685 6.196051 5.899519 3.276996 4.604530 2.504726 6.037000 0.000000 6.394704 6.865329 5.961295 6.291666 8.522686 7.262991 10.320266 8.397542 3.476891 2.179483 4.651555 4.940145 2.706623 3.933291 4.090908 1.096508 3.440872 2.170348 7.247905 8.980787 2.458379 5.025008 4.799756 0.000000 4.680207 6.051608 5.026475 7.187417 9.423914 8.064142 11.269344 9.308250 3.450946 3.928270 4.701960 5.960861 5.363825 2.158473 6.197118 3.427974 1.095507 2.186600 8.118856 9.908902 5.970823 2.476575 7.274405 4.343709 0.000000 6.326413 7.325509 6.304820 7.634327 9.954946 8.557212 11.816421 9.805464 3.963240 3.455148 5.406538 6.255831 4.660820 3.447344 5.895371 2.168911 2.191170 1.095060 8.617217 10.436841 4.804926 4.341592 6.822908 2.511049 2.515492 0.000000 5.862487 3.694213 4.660083 3.272635 2.413527 1.018649 4.549154 4.667198 5.910441 6.369071 4.702533 3.948243 5.797075 6.942205 4.657246 7.683602 8.129392 8.469573 2.049256 3.757226 6.504614 6.980087 4.575568 8.206698 8.961794 9.496423 0.000000 4.527526 2.487857 3.258932 2.637572 3.218583 1.019471 5.527223 4.859032 4.264209 4.809398 3.175041 2.727120 4.484549 5.239631 3.555126 6.085532 6.397826 6.775599 2.071801 4.403358 5.315311 5.327199 3.854878 6.701358 7.222411 7.801882 1.755493 0.000000 7.752354 6.229694 6.927473 4.704986 2.455064 4.593888 1.016625 3.273082 8.491498 8.940940 7.098032 6.077172 8.132165 9.611870 6.744423 10.362253 10.909598 11.260155 3.841700 2.051802 8.750050 9.554640 6.271501 10.825986 11.768185 12.332523 4.295481 5.545500 0.000000 7.761233 6.698552 7.127517 4.892682 3.261004 5.578387 1.015438 2.622354 8.596389 9.028262 7.253283 6.257152 8.233197 9.701638 6.885003 10.424203 10.977427 11.315359 4.479069 2.113175 8.833738 9.648555 6.418142 10.877614 11.829250 12.374353 5.552592 6.452172 1.762338 0.000000 6.091512 5.621423 5.620397 3.553477 3.327840 5.236512 2.625058 1.017358 6.780011 7.194554 5.579875 4.701667 6.524252 7.848162 5.314859 8.524662 9.051275 9.363079 3.864658 2.108019 7.167956 7.858483 5.041162 9.002999 9.895429 10.391503 5.654862 5.866937 3.629889 2.466131 0.000000 4.685096 4.087308 4.013273 1.772686 2.546439 3.797335 3.275336 1.047853 5.050670 5.488405 3.815082 2.886615 4.868438 6.187300 3.631724 6.864434 7.402508 7.706850 2.431039 2.024242 5.621136 6.270371 3.541891 7.394381 8.286552 8.759081 4.442801 4.269901 4.070028 3.648934 1.821228 0.000000 C12H12N6O2 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 0 260.1673999999998 AuxInfo=1/0/N:18,17,16,14,13,15,10,9,12,11,20,19,7,8,6,4,5,3,1,2/E:(13,14)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,19.1,20.1/rA:32O1O1NN2N2NNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;;;;;;;s9;s3s9;s4s11;s10;s9;s12s13;s10;s14;s16s17;s4s5s6;s5s7s8;s13;s14;s15;s16;s17;s18;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7720763 0.1858864 0.1685427 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9089 LenP2D= 29561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.96D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 216 216 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -941.739630534042 -941.428954963626 0.310675570416 -939.731924754958 1.697030208668 -941.942654018960 -2.210729264003 -941.651919377578 0.290734641382 -942.154859797755 -0.502940420177 -942.197183852454 -0.042324054699 -942.204286494575 -0.007102642121 -942.205611604008 -0.001325109433 -942.205970678238 -0.000359074230 -942.206036534211 -0.000065855973 -942.206043545024 -0.000007010813 -942.206007433130 0.000036111894 -942.206003634870 0.000003798260 -942.206007733430 -0.000004098559 -942.206007910887 -0.000000177457 -942.206007973789 -0.000000062902 -942.206007989553 -0.000000015765 -942.206007990507 -0.000000000954 -942.206007990588 -0.000000000081 -942.206007990610 -0.000000000022 -942.206007991 21 9.378864463309e+02 -5.166266379526e+03 1.802999035420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237443. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.10D-14 1.01D-09 XBig12= 9.14D+02 1.62D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.10D-14 1.01D-09 XBig12= 4.09D+02 7.37D+00. 96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 1.48D+00 1.15D-01. 96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 2.22D-03 5.43D-03. 85 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 4.37D-07 5.36D-05. 15 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 5.20D-11 7.06D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 6.95D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 487 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.303 -1.235 168.655 3.034 -2.523 123.421 627.369 -18.862 388.719 42.743 -17.281 267.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2276.300S 2018-03-21T06:47:31.000+01:00 -18.78584 -18.78548 -14.19380 -14.02582 -14.01223 -14.00184 -13.98093 -13.97238 -10.02257 -10.00379 -9.96360 -9.95619 -9.93428 -9.92498 -9.92015 -9.91441 -9.91221 -9.91083 -9.91006 -9.90637 -1.09194 -0.93566 -0.92001 -0.87872 -0.82175 -0.81097 -0.79181 -0.78375 -0.74938 -0.73252 -0.67770 -0.67730 -0.63028 -0.60238 -0.56872 -0.56604 -0.54066 -0.52667 -0.51627 -0.50192 -0.48084 -0.47912 -0.47293 -0.46573 -0.44352 -0.43848 -0.43430 -0.42797 -0.41856 -0.40959 -0.39279 -0.38440 -0.38212 -0.37403 -0.35792 -0.35002 -0.32491 -0.31766 -0.30976 -0.30647 -0.27131 -0.25660 -0.25331 -0.24138 -0.23451 -0.22412 -0.21942 -0.21298 -0.20429 -0.19265 -0.19157 -0.11975 -0.07248 -0.04791 -0.03217 -0.01278 0.03570 0.04333 0.05534 0.07795 0.08110 0.08779 0.09953 0.10481 0.10977 0.12150 0.12726 0.13161 0.13474 0.14728 0.15236 0.15786 0.17241 0.17945 0.18248 0.20018 0.21331 0.21860 0.22043 0.23577 0.24369 0.24749 0.26047 0.26548 0.26881 0.27621 0.27801 0.29138 0.29384 0.30374 0.30964 0.31402 0.33022 0.33653 0.34329 0.34455 0.35260 0.35877 0.36562 0.36907 0.37485 0.37679 0.38287 0.38952 0.39698 0.40053 0.40762 0.41248 0.41463 0.42485 0.42867 0.43188 0.44507 0.45090 0.46258 0.46570 0.47642 0.49030 0.49527 0.50458 0.50789 0.51411 0.53237 0.53483 0.55051 0.55493 0.57135 0.58320 0.58617 0.60058 0.61744 0.62601 0.63964 0.65301 0.65586 0.67735 0.68551 0.69896 0.70324 0.71399 0.73871 0.75058 0.76405 0.77638 0.78630 0.79490 0.82251 0.83542 0.84614 0.87025 0.87272 0.89460 0.90265 0.92907 0.93506 0.94621 0.95438 0.97438 0.98900 0.99552 1.00760 1.01018 1.02624 1.08203 1.10975 1.11573 1.13262 1.13993 1.16788 1.17395 1.18833 1.22285 1.24101 1.31330 1.31764 1.36135 1.37203 1.41099 1.43143 1.45511 1.47331 1.54552 1.60306 1.73544 22.26175 22.39051 22.45077 22.47395 22.56896 22.57714 22.61095 22.67118 22.68513 22.72826 22.76253 22.78741 31.34933 31.42446 31.48039 31.49144 31.55143 31.59983 41.47345 41.55094 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 O O N N N N 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 -0.210488 -0.212987 0.010433 -0.314232 -0.187790 -0.596026 -0.624750 -0.632679 0.246365 0.427332 0.092978 0.173299 -0.473629 -0.370804 -0.340364 -0.433081 -0.247190 -0.244726 0.184377 0.244267 0.240112 0.277986 0.255719 0.242986 0.231321 0.230976 0.321571 0.334697 0.342736 0.310238 0.298365 0.422991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N N C C C C C C C C C C C C -0.210488 -0.212987 0.010433 -0.314232 -0.187790 0.060242 0.028224 0.088677 0.246365 0.427332 0.092978 0.173299 -0.233517 -0.092818 -0.084645 -0.190096 -0.015869 -0.013749 0.184377 0.244267 0.00000 1.13230779e+00 -1.57774510e+00 -4.30629453e-01 3.36302780e+02 -1.23488876e+00 1.68655087e+02 3.03410576e+00 -2.52343738e+00 1.23421300e+02 -0.0009 -0.0008 -0.0007 2.2997 8.6019 11.9072 21.5411 37.2333 47.9440 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2488 37.2252 47.8851 74.2305 88.2034 101.7188 132.1415 165.0895 181.8462 193.4497 209.7954 255.6469 274.8434 302.8037 311.6339 362.8960 384.7290 404.2385 430.0635 455.5605 460.9096 466.8263 493.8092 508.7348 522.3020 528.1459 546.2388 561.4482 592.5628 630.1670 651.2039 666.3466 684.2107 703.6273 709.7023 735.7692 741.5323 766.8865 792.3035 832.8527 841.4130 854.7504 878.8640 882.8293 936.5237 958.0157 980.1006 992.7016 994.5060 1014.4909 1035.3667 1074.3977 1085.2623 1140.5263 1159.1023 1174.7242 1179.1012 1212.6258 1236.2320 1255.9020 1289.9319 1319.3076 1356.3203 1392.4430 1404.2026 1420.6164 1432.6582 1455.3520 1482.4129 1500.5406 1527.9225 1556.9552 1568.4341 1595.6532 1605.0105 1615.8647 1626.6667 1648.4452 3078.0016 3123.9615 3127.9530 3139.1847 3160.6116 3163.3897 3181.6093 3525.9149 3561.8374 3613.3881 3675.4816 3716.6348 5.2613 5.3026 5.0215 12.2998 4.8846 4.7977 4.8866 6.0359 4.6794 4.4795 7.1224 1.1667 5.9003 6.0111 3.9846 5.7499 4.1044 3.2219 3.2326 1.3472 1.3231 3.6868 3.6199 3.0695 5.5804 1.1917 3.2306 1.4670 3.4802 5.9121 4.9509 5.8921 7.5540 7.0624 6.6369 4.0853 4.6833 1.4866 3.9087 2.4298 2.7908 4.3909 1.2099 1.4552 4.5289 1.3490 1.3996 1.3546 4.1373 2.0319 2.2342 2.2786 1.7713 1.7716 1.3119 1.9827 1.1318 7.2578 1.8318 2.2219 2.5353 3.5641 5.9153 3.4427 4.5978 3.5359 3.5230 2.6230 2.0555 3.3149 2.6000 7.1443 3.6370 4.2142 1.6954 1.5395 4.9904 2.2579 1.0705 1.0874 1.0883 1.0902 1.0972 1.0963 1.0958 1.0446 1.0452 1.0853 1.1032 1.1052 0.0014 0.0043 0.0068 0.0399 0.0224 0.0292 0.0503 0.0969 0.0912 0.0988 0.1847 0.0449 0.2626 0.3247 0.2280 0.4461 0.3579 0.3102 0.3523 0.1647 0.1656 0.4734 0.5201 0.4681 0.8969 0.1959 0.5679 0.2725 0.7200 1.3833 1.2370 1.5414 2.0836 2.0601 1.9696 1.3030 1.5173 0.5151 1.4457 0.9930 1.1641 1.8901 0.5506 0.6682 2.3404 0.7295 0.7921 0.7865 2.4109 1.2321 1.4111 1.5497 1.2292 1.3577 1.0385 1.6120 0.9271 6.2879 1.6494 2.0648 2.4855 3.6550 6.4114 3.9328 5.3415 4.2044 4.2604 3.2733 2.6614 4.3976 3.5763 10.2038 5.2714 6.3218 2.5732 2.3683 7.7800 3.6150 5.9757 6.2523 6.2739 6.3296 6.4575 6.4637 6.5354 7.6512 7.8123 8.3486 8.7808 8.9951 3.1802 0.9193 2.8624 2.0925 0.7383 4.1136 2.2906 8.1963 11.8087 1.5521 0.8259 41.3458 1.8790 7.6546 10.2276 0.6191 4.3285 12.7495 3.0055 103.2075 282.3449 26.1470 11.8313 2.5804 3.5152 3.9278 17.2189 228.8264 20.8287 4.1996 6.4415 19.4730 16.1203 31.4507 8.3930 31.2588 37.9884 49.6536 9.3967 37.9512 34.8517 58.4836 95.6692 26.0060 8.1736 1.8199 2.2907 0.4217 1.9609 14.0559 5.5443 4.1204 1.1778 1.2856 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