Gaussian 09 GINC-KIMIK2125 CBGUSER 000081549 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 0 1 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1N2NCCCCC3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s3s5;s1s2s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13549.inp" -scrdir="/scratch/" chk=000081549.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 4 9 10 20 6 7 8 9 11 12 13 14 15 16 17 18 19 1.3517 1.366 1.22 1.3545 1.293 1.3738 1.0122 1.5299 1.5306 1.5304 1.5054 1.0965 1.0964 1.0961 1.0963 1.0961 1.0958 1.0961 1.0963 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 3 3 10 6 6 6 7 7 8 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 1 1 3 1 1 2 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 9 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 5 5 2 4 4 103.7654 102.6398 111.373 120.3732 128.2539 110.3853 110.3917 107.9755 110.2414 108.885 108.9039 111.695 111.6866 110.8778 107.6094 107.375 107.3749 111.1619 111.6715 111.1236 107.1576 107.8892 107.6397 111.6761 111.1573 111.13 107.1542 107.6404 107.885 116.1876 116.6722 127.1402 125.3714 106.0342 128.5944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 9 4 4 3 3 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 8 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 10 10 4 4 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 5 2 4 10 20 1 5 1 2 1 2 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 3 1 3 1 3 0.0317 179.9561 179.9685 -0.0174 0.0175 -179.9874 -0.0308 -179.9461 0.0004 -179.9849 -179.9943 0.0204 58.6453 179.2163 -61.0721 -179.2204 -58.6494 61.0622 -60.2742 60.2968 -179.9916 -61.2537 179.1279 58.9233 176.5235 56.9051 -63.2994 57.1109 -62.5076 177.2879 -179.1037 61.2823 -58.8907 -56.8847 -176.4987 63.3283 62.5165 -57.0976 -177.2705 -179.9204 -0.0054 60.21 -119.8751 -60.0321 119.8828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3129 LenP2D= 11379. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.21D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00363 0.00370 0.00383 0.00695 0.01474 0.01991 0.02068 0.02091 0.02579 0.04750 0.05423 0.05495 0.05507 0.05520 0.05615 0.05714 0.05722 0.05723 0.13645 0.15113 0.15178 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16027 0.16206 0.17226 0.25032 0.26640 0.27577 0.29378 0.29427 0.30466 0.31684 0.34074 0.34077 0.34086 0.34095 0.34109 0.34121 0.34126 0.34161 0.34586 0.38295 0.45572 0.47438 0.50574 0.54417 0.67407 0.96444 RFO step: Lambda=-1.21695650D-05. 1 2 3 0.00205611 0.00000359 0.00000000 0.00000339 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.68293 2.76395 2.33953 2.67801 2.50859 2.62611 1.91936 2.92822 2.94634 2.94635 2.84796 2.08545 2.08545 2.08725 2.08762 2.08514 2.08785 2.08514 2.08762 2.08785 1.85543 1.80891 1.99847 2.08666 2.19806 1.92548 1.92547 1.90823 1.91099 1.89658 1.89660 1.94284 1.94287 1.90346 1.88333 1.89509 1.89508 1.93819 1.93955 1.90692 1.89415 1.88925 1.89458 1.93956 1.93821 1.90693 1.89413 1.89457 1.88925 1.97585 2.06741 2.23992 2.18404 1.78613 2.31302 -0.00015 -3.14159 3.14159 0.00008 -0.00009 3.14155 0.00014 3.14157 0.00000 -3.14150 3.14155 0.00005 1.03383 3.13583 -1.05676 -3.13569 -1.03370 1.05690 -1.05092 1.05108 -3.14152 -0.99957 -3.10990 1.08314 -3.12184 1.05102 -1.03913 1.09223 -1.01810 -3.10825 3.11021 0.99989 -1.08283 -1.05071 3.12216 1.03944 1.01840 -1.09192 3.10855 -3.14151 0.00026 1.03917 -2.10224 -1.03900 2.10277 -0.00197 0.00146 0.00018 -0.00013 0.00011 -0.00015 0.00002 -0.00016 -0.00020 -0.00021 0.00052 0.00007 0.00007 0.00009 0.00010 0.00011 0.00002 0.00011 0.00010 0.00002 0.00017 0.00044 -0.00042 0.00014 0.00028 -0.00002 -0.00002 0.00002 0.00009 -0.00003 -0.00003 0.00007 0.00007 0.00017 -0.00007 -0.00012 -0.00012 0.00006 0.00009 0.00015 -0.00012 -0.00008 -0.00011 0.00009 0.00006 0.00014 -0.00012 -0.00011 -0.00008 0.00005 0.00015 -0.00020 -0.00007 -0.00025 0.00032 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 -0.00006 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00005 0.00002 0.00001 0.00005 0.00002 0.00000 0.00000 0.00004 0.00003 -0.00003 -0.00004 0.00005 0.00196 -0.00035 0.00027 -0.00039 -0.00128 -0.00005 0.00003 0.00023 0.00023 -0.00024 -0.00006 -0.00006 -0.00009 -0.00008 -0.00010 -0.00010 -0.00010 -0.00008 -0.00010 -0.00036 -0.00012 0.00069 -0.00050 -0.00019 -0.00003 -0.00003 0.00020 -0.00018 0.00003 0.00003 -0.00003 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00012 -0.00002 -0.00017 0.00015 0.00008 0.00009 -0.00003 -0.00012 -0.00017 0.00015 0.00009 0.00008 0.00019 -0.00006 -0.00013 -0.00053 -0.00041 0.00094 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00014 0.00014 0.00014 -0.00014 -0.00013 -0.00014 0.00000 0.00000 0.00000 0.00147 0.00138 0.00139 0.00165 0.00156 0.00157 0.00171 0.00161 0.00163 -0.00139 -0.00149 -0.00141 -0.00157 -0.00166 -0.00159 -0.00163 -0.00172 -0.00165 -0.00002 -0.00001 -0.00011 -0.00010 0.00008 0.00009 -0.00364 0.00420 -0.00006 -0.00007 0.00015 -0.00064 0.00011 -0.00056 -0.00060 -0.00061 0.00145 0.00019 0.00019 0.00025 0.00024 0.00026 0.00006 0.00026 0.00024 0.00006 -0.00033 0.00140 -0.00131 0.00007 0.00124 -0.00008 -0.00008 -0.00013 0.00073 -0.00021 -0.00023 0.00035 0.00035 0.00087 -0.00033 -0.00065 -0.00064 0.00017 0.00026 0.00093 -0.00083 -0.00015 -0.00041 0.00027 0.00017 0.00092 -0.00083 -0.00041 -0.00015 0.00019 0.00057 -0.00076 -0.00132 0.00005 0.00128 0.00033 0.00006 0.00004 -0.00019 0.00018 0.00006 -0.00031 0.00000 0.00001 -0.00025 0.00015 -0.00011 -0.00045 -0.00040 -0.00042 0.00036 0.00041 0.00039 -0.00006 -0.00001 -0.00003 -0.00514 -0.00438 -0.00463 -0.00546 -0.00470 -0.00496 -0.00548 -0.00472 -0.00497 0.00427 0.00502 0.00452 0.00459 0.00535 0.00485 0.00463 0.00538 0.00488 0.00013 -0.00020 0.00043 0.00011 -0.00019 -0.00052 -0.00359 0.00616 -0.00041 0.00020 -0.00024 -0.00192 0.00006 -0.00053 -0.00037 -0.00038 0.00121 0.00013 0.00013 0.00016 0.00016 0.00016 -0.00003 0.00016 0.00016 -0.00004 -0.00069 0.00129 -0.00062 -0.00043 0.00105 -0.00011 -0.00011 0.00006 0.00055 -0.00018 -0.00021 0.00032 0.00032 0.00085 -0.00030 -0.00063 -0.00063 0.00005 0.00024 0.00076 -0.00068 -0.00007 -0.00032 0.00024 0.00005 0.00075 -0.00068 -0.00032 -0.00007 0.00039 0.00051 -0.00089 -0.00185 -0.00036 0.00221 0.00031 0.00005 0.00004 -0.00018 0.00017 0.00005 -0.00029 0.00001 0.00001 -0.00023 0.00014 -0.00011 -0.00031 -0.00026 -0.00028 0.00023 0.00028 0.00025 -0.00006 -0.00001 -0.00003 -0.00367 -0.00300 -0.00324 -0.00381 -0.00314 -0.00338 -0.00377 -0.00310 -0.00334 0.00288 0.00354 0.00311 0.00302 0.00368 0.00326 0.00300 0.00366 0.00324 0.00011 -0.00020 0.00032 0.00001 -0.00012 -0.00043 2.67934 2.77011 2.33912 2.67821 2.50836 2.62418 1.91943 2.92769 2.94597 2.94598 2.84917 2.08557 2.08557 2.08741 2.08778 2.08530 2.08781 2.08530 2.08778 2.08782 1.85474 1.81019 1.99784 2.08623 2.19911 1.92537 1.92536 1.90829 1.91154 1.89640 1.89639 1.94316 1.94318 1.90431 1.88302 1.89446 1.89446 1.93824 1.93978 1.90769 1.89347 1.88918 1.89426 1.93980 1.93826 1.90768 1.89346 1.89425 1.88918 1.97624 2.06792 2.23903 2.18219 1.78576 2.31523 0.00016 -3.14154 -3.14156 -0.00010 0.00008 -3.14158 -0.00015 3.14157 0.00002 3.14146 -3.14150 -0.00006 1.03352 3.13557 -1.05704 -3.13547 -1.03342 1.05715 -1.05098 1.05107 -3.14155 -1.00324 -3.11290 1.07990 -3.12565 1.04787 -1.04251 1.08846 -1.02121 -3.11159 3.11309 1.00343 -1.07972 -1.04768 3.12584 1.04270 1.02140 -1.08826 3.11178 -3.14140 0.00006 1.03949 -2.10224 -1.03912 2.10234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001970 0.000274 0.006558 0.002056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.092028e-05 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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 4 9 10 20 6 7 8 9 11 12 13 14 15 16 17 18 19 1.4197 1.4626 1.238 1.4171 1.3275 1.3897 1.0157 1.5495 1.5591 1.5591 1.5071 1.1036 1.1036 1.1045 1.1047 1.1034 1.1048 1.1034 1.1047 1.1048 -DE/DX = -0.002|-DE/DX = 0.0015|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 9 4 3 3 10 6 6 6 7 7 8 5 5 5 11 11 12 5 5 5 14 14 15 5 5 5 17 17 18 1 1 3 1 1 2 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 9 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 5 5 2 4 4 106.3084 103.6426 114.5037 119.5568 125.9395 110.3219 110.3215 109.3333 109.4917 108.6663 108.6671 111.3166 111.318 109.06 107.9067 108.5808 108.5803 111.0502 111.128 109.2587 108.527 108.2463 108.5514 111.1287 111.0512 109.2591 108.5258 108.5507 108.2461 113.2078 118.4539 128.3382 125.1364 102.3375 132.5261 -DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003 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 10 10 9 9 9 9 4 4 3 3 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 7 7 8 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 10 10 4 4 9 9 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 5 2 4 10 20 1 5 1 2 1 2 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 1 3 1 3 1 -0.0085 -179.9998 -180.0002 0.0045 -0.0052 -180.0025 0.0082 179.9985 0.0002 180.0055 -180.0027 0.0026 59.2343 179.67 -60.5478 -179.6621 -59.2264 60.5558 -60.2135 60.2222 -179.9956 -57.2713 -178.1842 62.0592 -178.8681 60.2189 -59.5377 62.58 -58.3329 -178.0895 178.2019 57.2893 -62.0418 -60.201 178.8865 59.5553 58.3503 -62.5622 178.1066 -179.995 0.0152 59.5402 -120.4497 -59.5302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1N2NCCCCC3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s3s5;s1s2s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.298679 0.000000 2.245360 3.437278 0.000000 2.188633 2.338166 1.354496 0.000000 2.433107 4.679691 2.507664 3.549693 0.000000 3.710894 5.774305 2.790666 4.110779 1.529934 0.000000 2.935506 5.107925 3.518951 4.371372 1.530559 2.512897 0.000000 2.934203 5.106593 3.519179 4.370960 1.530420 2.512882 2.511101 0.000000 1.351712 3.325099 1.293013 2.067128 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13232 0.85922 0.96112 0.86508 1.03404 1.19714 1.23930 0.11263 0.32647 0.44100 1.13247 0.85923 0.97597 0.82231 1.09336 1.23766 1.07280 0.23909 0.38226 0.37582 1.15988 0.83008 0.90331 0.77756 0.84065 1.12638 0.92696 -0.07861 0.19554 0.26846 1.15907 0.83119 0.83176 0.70411 0.93992 0.99340 1.20669 0.10122 0.21393 0.45718 1.17430 0.81396 0.73227 0.45723 0.83306 0.89209 0.88128 0.05129 -0.03692 -0.02320 1.17421 0.81425 0.72550 0.70187 0.90730 0.88194 0.93614 0.20391 0.13008 0.24071 1.17422 0.81427 0.72586 0.69817 0.92982 0.91530 0.88000 0.22363 0.20343 0.14792 1.17422 0.81427 0.72585 0.69818 0.92992 0.91522 0.88007 0.22362 0.20329 0.14802 1.17434 0.81386 0.79019 0.29291 0.92007 0.79690 0.84549 -0.06899 0.08841 0.23687 1.17430 0.81417 0.79233 0.11076 0.85502 0.85611 0.84208 0.11243 0.14922 0.14525 0.51283 0.25999 0.51284 0.26000 0.51398 0.27132 0.51392 0.26361 0.51295 0.24953 0.51331 0.26113 0.51295 0.24948 0.51389 0.26371 0.51334 0.26106 0.48423 0.14964 2.8250 1.9566 0.0008 3.4364 -64.4082 -61.2128 -58.3977 -10.8022 -0.0005 0.0003 -3.0687 0.1268 2.9419 -10.8022 -0.0005 0.0003 12.9623 4.3875 -0.0017 -15.3476 28.7081 0.0043 -10.2012 0.6749 -0.0013 -0.0053 -1404.0742 -392.0362 -228.2102 -85.4145 0.0148 -20.7888 0.0005 0.0025 -0.0032 -268.2863 -257.6715 -104.8945 -0.0046 -0.0070 6.4143 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1N2NCCCCC3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s3s5;s1s2s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.399218 0.000000 2.294190 3.573283 0.000000 2.222398 2.406179 1.417144 0.000000 2.515122 4.860766 2.552546 3.645825 0.000000 3.823282 5.989584 2.874504 4.253442 1.549548 0.000000 3.011072 5.282577 3.582064 4.472828 1.559135 2.551489 0.000000 3.011002 5.282532 3.582280 4.472939 1.559144 2.551489 2.546385 0.000000 1.419746 3.502200 1.327491 2.158233 1.507074 2.493716 2.491236 2.491257 0.000000 1.462622 1.238025 2.360740 1.389675 3.733792 4.774935 4.309270 4.309248 2.306764 0.000000 4.113566 6.093318 2.820608 4.187428 2.205047 1.103570 2.804978 3.523054 2.761796 4.875294 0.000000 4.113596 6.093379 2.820921 4.187627 2.205066 1.103571 3.523063 2.804932 2.761886 4.875374 1.784558 0.000000 4.665359 6.941579 3.969851 5.331666 2.176900 1.104525 2.781631 2.781695 3.447547 5.754126 1.792942 1.792937 0.000000 3.378740 5.412881 3.563486 4.433911 2.211028 2.788357 1.104722 3.519203 2.773265 4.435667 2.587773 3.810617 3.117813 0.000000 2.695153 4.816962 3.955881 4.539763 2.211024 3.519310 1.103407 2.802301 2.739471 4.037752 3.814977 4.382261 3.801532 1.792364 0.000000 4.019486 6.334335 4.517716 5.512329 2.188132 2.799828 1.104842 2.768731 3.448420 5.370236 3.165548 3.812775 2.574249 1.790361 1.792737 0.000000 2.695251 4.817127 3.956272 4.540103 2.211042 3.519323 2.802169 1.103409 2.739645 4.037949 4.382262 3.815034 3.801514 3.825800 2.605659 3.131800 0.000000 3.378395 5.412520 3.563744 4.433907 2.211047 2.788514 3.519211 1.104721 2.773157 4.435376 3.810699 2.587889 3.118146 4.384416 3.825825 3.781994 1.792351 0.000000 4.019530 6.334385 4.517832 5.512407 2.188145 2.799688 2.768888 1.104844 3.448445 5.370279 3.812701 3.165247 2.574161 3.782027 3.132245 2.531286 1.792731 1.790361 0.000000 3.217160 2.824060 2.111860 1.015683 4.563070 4.973113 5.408041 5.408196 3.114947 2.149344 4.790509 4.790756 6.074040 5.267763 5.517509 6.441238 5.517903 5.267851 6.441334 0.000000 2.6927516 0.8696102 0.7714004 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3118 LenP2D= 11281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.57D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.654840647414 -493.530228790337 0.124611857077 -493.848984700550 -0.318755910213 -493.896506850906 -0.047522150356 -493.936516867492 -0.040010016586 -493.941404633266 -0.004887765775 -493.941734455126 -0.000329821859 -493.941801437875 -0.000066982750 -493.941806968487 -0.000005530612 -493.941755153335 0.000051815153 -493.941754841241 0.000000312094 -493.941755373758 -0.000000532516 -493.941755414217 -0.000000040460 -493.941755428318 -0.000000014101 -493.941755428636 -0.000000000318 -493.941755428660 -0.000000000025 -493.941755428675 -0.000000000014 -493.941755428674 0.000000000000 -493.941755429 18 4.926421172401e+02 -2.275924893404e+03 7.282226052582e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27407336. IVT= 63470 IEndB= 63470 NGot= 4160749568 MDV= 4134328669 LenX= 4134328669 LenY= 4134313828 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11144974e+00 7.69775775e-01 3.02900859e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008156519 -0.030721972 -0.000044492 -0.035759946 -0.021286383 0.000015699 0.026125725 0.036224638 -0.000043636 -0.030814302 0.013029116 0.000020393 -0.001375335 0.009234082 -0.000119839 0.005610199 0.006600883 0.000002724 -0.000878958 -0.005794278 -0.008431251 -0.000983967 -0.005778942 0.008514701 0.085140444 -0.003675383 0.000117546 -0.057204235 0.005504172 -0.000010942 -0.002081460 0.002668581 -0.003717757 -0.002082256 0.002684615 0.003736658 0.005585252 -0.003587470 -0.000001229 -0.000337818 0.003708679 -0.005241136 -0.002972317 -0.004955247 0.000826985 0.005913793 -0.000123108 0.001185513 -0.002969851 -0.004952006 -0.000837687 -0.000332688 0.003669025 0.005214943 0.005980500 -0.000127697 -0.001187411 -0.004719299 -0.002321305 0.000000216 0.085140444 0.016902753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -493.961010322666 -493.961125607073 -0.000115284407 -493.961064908994 0.000060698079 -493.961170309509 -0.000105400515 -493.961174401878 -0.000004092369 -493.961180123985 -0.000005722108 -493.961180079779 0.000000044207 -493.961180233796 -0.000000154017 -493.961180308360 -0.000000074564 -493.961180312085 -0.000000003725 -493.961180312249 -0.000000000165 -493.961180312349 -0.000000000100 -493.961180312358 -0.000000000009 -493.961180312 13 4.917071178763e+02 -2.246841056966e+03 7.144133134394e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27404699. IVT= 63470 IEndB= 63470 NGot= 4160749568 MDV= 4134328669 LenX= 4134328669 LenY= 4134313828 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 O O O O O O O O O O O O O O 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 -18.841112 -18.770071 -14.087579 -14.062390 -10.065786 -10.010124 -9.949722 -9.898436 -9.898427 -9.895644 -1.065918 -0.972641 -0.929979 -0.803239 -0.749776 -0.634767 -0.631148 -0.615545 -0.602888 -0.529294 -0.501149 -0.454247 -0.433654 -0.402253 -0.401702 -0.390139 -0.377788 -0.361096 -0.350756 -0.334622 -0.331017 -0.327207 -0.321977 -0.306989 -0.302143 -0.287743 -0.248354 -0.223938 -0.051963 -0.023060 0.023004 0.050843 0.074728 0.090461 0.104792 0.111295 0.114042 0.134493 0.147582 0.152403 0.153161 0.162287 0.166328 0.191780 0.199339 0.202274 0.222625 0.230581 0.233749 0.246092 0.255902 0.278188 0.280594 0.289674 0.302394 0.315033 0.321831 0.348903 0.368424 0.375388 0.403546 0.408628 0.408857 0.440203 0.451887 0.482311 0.492671 0.501223 0.537225 0.571942 0.583396 0.601845 0.613053 0.660093 0.725945 0.731521 0.758205 0.793071 0.793327 0.816554 0.878385 0.886284 0.940602 0.956284 1.000267 1.044183 1.075002 1.078055 1.083620 1.124993 1.131471 1.140154 1.188449 1.203185 1.253881 1.298952 1.358643 1.416177 1.612057 1.699300 22.368800 22.410414 22.574296 22.616315 22.630490 22.679318 31.377942 31.481864 41.486722 41.508478 29.115113 29.117420 22.045326 22.047368 15.957949 15.953914 15.959848 15.956025 15.957088 15.956373 2.201345 2.678035 2.456081 1.993918 1.611388 1.446204 1.339660 1.689773 1.848333 1.754317 1.684867 1.396843 1.171125 1.053886 1.585586 1.929661 2.390473 1.126627 1.093595 1.576300 1.152519 1.352393 1.810582 1.327694 1.497265 2.111340 2.413119 2.094205 2.161912 2.465014 2.277249 2.152839 1.784824 1.642760 1.206383 1.174261 1.112357 1.876140 1.340047 1.072416 1.212501 0.814522 1.492091 1.743007 1.248301 1.354886 1.373896 1.487758 1.877356 2.214502 1.257085 1.290806 1.207470 1.161628 2.486747 1.529279 1.132288 2.155810 2.461545 0.935224 1.920676 1.761460 3.037596 1.886948 2.972042 2.031888 3.114993 2.816861 1.837172 2.090927 1.917097 2.023102 2.090665 2.205722 2.356017 2.646195 2.641502 2.630802 2.733305 3.061365 3.104132 2.586344 3.186966 3.129778 2.674018 2.722192 2.641288 2.727918 2.712672 2.743230 2.589088 2.582408 2.913825 3.556494 2.581359 3.327517 2.994989 3.963926 5.080482 5.400663 57.396479 57.408827 57.398294 57.398015 57.396892 57.385272 80.088588 80.054486 105.845863 105.845341 4.917071178763D+02 PT449.600S 2017-06-13T07:59:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C H H H H H H H H H H -0.168319 -0.190981 0.049802 -0.438482 0.224642 -0.715913 -0.712629 -0.712657 0.109937 0.148336 0.227179 0.227151 0.214704 0.222463 0.237519 0.225559 0.237568 0.222396 0.225593 0.366132 0.00000 -10.01012 -9.94972 -9.89844 -9.89843 -9.89564 -1.06592 -0.97264 -0.92998 -0.80324 -0.74978 -0.63477 -0.63115 -0.61554 -0.60289 -0.52929 -0.50115 -0.45425 -0.43365 -0.40225 -0.40170 -0.39014 -0.37779 -0.36110 -0.35076 -0.33462 -0.33102 -0.32721 -0.32198 -0.30699 -0.30214 -0.28774 -0.24835 -0.22394 -0.05196 -0.02306 0.02300 0.05084 0.07473 0.09046 0.10479 0.11129 0.11404 0.13449 0.14758 0.15240 0.15316 0.16229 0.16633 0.19178 0.19934 0.20227 0.22262 0.23058 0.23375 0.24609 0.25590 0.27819 0.28059 0.28967 0.30239 0.31503 0.32183 0.34890 0.36842 0.37539 0.40355 0.40863 0.40886 0.44020 0.45189 0.48231 0.49267 0.50122 0.53722 0.57194 0.58340 0.60184 0.61305 0.66009 0.72594 0.73152 0.75820 0.79307 0.79333 0.81655 0.87839 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0.25369 -0.27331 0.26831 -0.09742 0.05627 0.01320 -0.00251 -0.00056 0.00000 0.00327 -0.00473 0.00067 0.00693 0.00044 -0.00584 0.00030 -0.00035 -0.00050 0.00015 -0.00124 -0.00017 0.00036 0.00000 0.00024 0.00019 0.01957 0.02893 -0.01651 0.00858 0.00091 -0.02179 0.00000 0.04307 0.02679 -0.01478 -0.07512 0.00001 0.07309 0.00001 -0.04483 -0.05949 0.14138 0.00000 -0.00462 0.00000 0.00000 -0.04352 0.00000 0.02210 0.00000 -0.06419 0.05444 -0.00001 0.00003 0.00006 -1.02878 0.07600 1.63273 -0.34069 -0.36734 -0.00210 -0.00015 0.50214 -0.44832 -0.39857 0.00052 -0.00022 -0.39861 -0.64194 -0.00014 0.03068 0.37561 -0.00100 -0.28281 -0.00550 -0.00003 -0.02308 -0.00003 -0.67649 -0.00158 -0.14117 0.00006 0.00017 0.17336 0.00028 0.26735 -0.00365 0.18804 -0.19181 -0.07615 -0.00001 0.09897 -0.07862 -0.00032 0.17354 0.58793 0.00091 -0.96967 -0.20895 -1.04306 0.00021 0.41117 0.01042 -1.22794 2.95570 0.01059 0.78634 -0.00004 0.16278 -0.24842 0.26029 -0.00004 -0.21040 0.18773 0.15568 -0.00030 -0.00019 -0.09257 0.66918 -0.00015 -0.54599 -0.16960 -0.58882 -0.05614 -0.03953 0.04445 -0.02154 -0.01865 0.00000 -0.00431 -0.02384 0.00121 -0.04296 -0.01002 0.00882 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13248 0.85915 0.96201 0.90622 0.99203 1.17150 1.23314 0.17121 0.35983 0.46650 1.13255 0.85914 0.98256 0.83244 1.08176 1.21356 1.08121 0.25048 0.37053 0.38370 1.16006 0.82996 0.91104 0.81153 0.79335 1.10843 0.92540 -0.04630 0.21502 0.28784 1.15918 0.83118 0.83252 0.71605 0.92055 0.97980 1.19516 0.13755 0.20613 0.46833 1.17437 0.81398 0.72990 0.49323 0.82012 0.88418 0.87244 0.05051 -0.02929 -0.00245 1.17425 0.81428 0.72480 0.71085 0.89910 0.87487 0.93358 0.19411 0.12914 0.23845 1.17426 0.81429 0.72524 0.70747 0.92401 0.90794 0.86980 0.21420 0.20278 0.14893 1.17426 0.81429 0.72524 0.70747 0.92402 0.90784 0.86989 0.21420 0.20264 0.14906 1.17454 0.81385 0.79349 0.33630 0.90047 0.77384 0.81350 -0.08044 0.07117 0.23520 1.17448 0.81428 0.79183 0.15038 0.82769 0.83836 0.81197 0.09220 0.13256 0.15322 0.50967 0.26359 0.50967 0.26360 0.50996 0.27931 0.51020 0.26895 0.50925 0.25029 0.50995 0.27178 0.50925 0.25030 0.51020 0.26895 0.50995 0.27178 0.48423 0.15723 Mulliken charges: 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 C C C C C C H H H H H H H H H H -0.254057 -0.187922 0.003670 -0.446440 0.193011 -0.693434 -0.688904 -0.688909 0.168069 0.213042 0.226742 0.226735 0.210728 0.220846 0.240454 0.218270 0.240452 0.220847 0.218268 0.358533 0.00000 1.17121998e+00 7.87567998e-01 7.29148094e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9769 2.0018 0.0019 3.5874 -63.0527 -61.7538 -58.7955 -10.8473 -0.0071 -0.0043 -1.8520 -0.5532 2.4052 -10.8473 -0.0071 -0.0043 17.1549 4.1937 0.0077 -12.9002 30.3403 0.0282 -8.0959 0.8621 0.0015 0.0047 -1494.9021 -404.4146 -231.6903 -99.8905 -0.2127 -25.2854 -0.0499 -0.1253 -0.0443 -284.5375 -273.7386 -107.2881 -0.0336 -0.0611 5.9460 0 -493.9611803 7.68E-9 5.342E-4 -1.3769187,-0.4112778,1.7881965,-8.0647003,-0.0053031,-0.0031601 C01 [X(C6H10N2O2)] 1.17122 0.787568 0.0007291 @ 0.002592746 0.001052693 0.000014081 -0.000073375 -0.000231727 0.000003935 -0.000162786 -0.000325224 0.000015062 -0.000073396 0.000197180 -0.000003927 0.000719337 -0.000210555 0.000002625 -0.000279694 -0.000447148 -0.000000854 0.000015492 0.000369701 0.000440944 0.000012419 0.000370298 -0.000443425 -0.001627316 -0.001576081 -0.000018280 -0.001216961 0.000869651 -0.000010893 0.000058183 0.000084990 -0.000046217 0.000057561 0.000085056 0.000047003 0.000122410 0.000114915 0.000000247 -0.000081713 -0.000040484 -0.000125735 -0.000017145 -0.000118388 -0.000086674 0.000006728 -0.000050075 -0.000107775 -0.000017444 -0.000118153 0.000087004 -0.000081575 -0.000040436 0.000126336 0.000005777 -0.000049448 0.000106573 0.000040752 0.000063236 -0.000000031 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1N2NCCCCC3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s3s5;s1s2s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000081549 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 0 1 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1N2NCCCCC3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s3s5;s1s2s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11856.inp" -scrdir="/scratch/" chk=000081549-Freq.chk nprocshared=8 mem=31GB #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 000081549 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 0 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 (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| 0.002596 0.000534 0.017546 0.006569 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.475451e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 546.7594507412 120 280 120 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1N2NCCCCC3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s3s5;s1s2s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.399218 0.000000 2.294190 3.573283 0.000000 2.222398 2.406180 1.417145 0.000000 2.515122 4.860766 2.552545 3.645825 0.000000 3.823283 5.989584 2.874504 4.253442 1.549547 0.000000 3.011072 5.282577 3.582064 4.472828 1.559135 2.551488 0.000000 3.011002 5.282531 3.582279 4.472939 1.559144 2.551489 2.546385 0.000000 1.419746 3.502200 1.327491 2.158234 1.507073 2.493716 2.491236 2.491256 0.000000 1.462622 1.238025 2.360740 1.389675 3.733791 4.774935 4.309270 4.309248 2.306765 0.000000 4.113566 6.093318 2.820608 4.187428 2.205047 1.103570 2.804978 3.523054 2.761795 4.875294 0.000000 4.113596 6.093380 2.820920 4.187628 2.205065 1.103572 3.523063 2.804931 2.761886 4.875374 1.784559 0.000000 4.665359 6.941579 3.969851 5.331667 2.176900 1.104525 2.781631 2.781695 3.447547 5.754127 1.792943 1.792937 0.000000 3.378740 5.412882 3.563487 4.433911 2.211028 2.788357 1.104722 3.519203 2.773265 4.435668 2.587774 3.810617 3.117813 0.000000 2.695153 4.816962 3.955881 4.539763 2.211024 3.519310 1.103408 2.802302 2.739470 4.037752 3.814977 4.382261 3.801532 1.792364 0.000000 4.019486 6.334335 4.517716 5.512329 2.188133 2.799828 1.104842 2.768732 3.448420 5.370237 3.165549 3.812775 2.574249 1.790361 1.792737 0.000000 2.695250 4.817126 3.956272 4.540103 2.211043 3.519323 2.802169 1.103410 2.739645 4.037949 4.382263 3.815034 3.801514 3.825800 2.605660 3.131800 0.000000 3.378395 5.412520 3.563743 4.433907 2.211048 2.788514 3.519211 1.104721 2.773156 4.435376 3.810699 2.587888 3.118146 4.384416 3.825825 3.781994 1.792352 0.000000 4.019530 6.334385 4.517832 5.512407 2.188146 2.799689 2.768887 1.104844 3.448444 5.370279 3.812701 3.165247 2.574161 3.782028 3.132245 2.531287 1.792731 1.790361 0.000000 3.217160 2.824060 2.111861 1.015683 4.563070 4.973114 5.408041 5.408196 3.114948 2.149344 4.790509 4.790757 6.074041 5.267764 5.517509 6.441238 5.517903 5.267851 6.441334 0.000000 C6H10N2O2 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 0 132.07639999999998 AuxInfo=1/0/N:6,7,8,9,10,5,3,4,2,1/E:(1,2,3)/CRV:4.3,5.3,7.2,9.1/rA:20OO1N2NCCCCC3C3HHHHHHHHHH/rB:;;s3;;s5;s5;s5;s1s3s5;s1s2s4;s6;s6;s6;s7;s7;s7;s8;s8;s8;s4;/rC:;;;;;;;;;;;;;;;;;;;; 2.6927520 0.8696103 0.7714004 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= 3240 NPrTT= 16530 LenC2= 3118 LenP2D= 11281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.57D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -493.688574589683 -493.512791317874 0.175783271809 -493.850996934772 -0.338205616898 -493.899378241632 -0.048381306860 -493.947623476301 -0.048245234669 -493.959961756868 -0.012338280567 -493.960995821627 -0.001034064758 -493.961164754800 -0.000168933173 -493.961175971590 -0.000011216790 -493.961179517551 -0.000003545961 -493.961177211694 0.000002305857 -493.961179890462 -0.000002678768 -493.961179924576 -0.000000034114 -493.961179943905 -0.000000019329 -493.961179945316 -0.000000001411 -493.961179945622 -0.000000000306 -493.961179945640 -0.000000000018 -493.961179945642 -0.000000000002 -493.961179946 18 4.917071180239e+02 -2.246841064300e+03 7.144133155891e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27404899. IVT= 63670 IEndB= 63670 NGot= 4160749568 MDV= 4134328469 LenX= 4134328469 LenY= 4134313628 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27401052. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 1.39D+02 6.19D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 9.26D+01 2.39D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 3.76D-01 8.08D-02. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 2.57D-04 1.86D-03. 33 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 4.58D-08 2.47D-05. 6 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 4.80D-12 3.87D-07. 2 vectors produced by pass 6 Test12= 4.95D-15 1.59D-09 XBig12= 1.02D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 281 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.791 -1.281 79.859 0.000 0.000 60.554 180.861 -5.134 159.013 0.001 0.001 91.590 (Enter /mnt/data/applications/G09/g09/l716.exe) PT382.400S 2017-06-13T08:00:02.000+02:00 -18.84111 -18.77007 -14.08758 -14.06239 -10.06579 -10.01012 -9.94972 -9.89844 -9.89843 -9.89564 -1.06592 -0.97264 -0.92998 -0.80324 -0.74978 -0.63477 -0.63115 -0.61554 -0.60289 -0.52929 -0.50115 -0.45425 -0.43365 -0.40225 -0.40170 -0.39014 -0.37779 -0.36110 -0.35076 -0.33462 -0.33102 -0.32721 -0.32198 -0.30699 -0.30214 -0.28774 -0.24835 -0.22394 -0.05196 -0.02306 0.02300 0.05084 0.07473 0.09046 0.10479 0.11129 0.11404 0.13449 0.14758 0.15240 0.15316 0.16229 0.16633 0.19178 0.19934 0.20227 0.22262 0.23058 0.23375 0.24609 0.25590 0.27819 0.28059 0.28967 0.30239 0.31503 0.32183 0.34890 0.36842 0.37539 0.40355 0.40863 0.40886 0.44020 0.45189 0.48231 0.49267 0.50122 0.53722 0.57194 0.58340 0.60184 0.61305 0.66009 0.72595 0.73152 0.75820 0.79307 0.79333 0.81655 0.87839 0.88628 0.94060 0.95628 1.00027 1.04418 1.07500 1.07806 1.08362 1.12499 1.13147 1.14015 1.18845 1.20318 1.25388 1.29895 1.35864 1.41618 1.61206 1.69930 22.36880 22.41041 22.57430 22.61632 22.63049 22.67932 31.37794 31.48186 41.48672 41.50848 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 O O N N C C C C C C H H H H H H H H H H -0.254057 -0.187925 0.003668 -0.446441 0.193009 -0.693441 -0.688900 -0.688904 0.168071 0.213047 0.226744 0.226737 0.210729 0.220844 0.240453 0.218269 0.240451 0.220845 0.218266 0.358533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.254057 -0.187925 0.003668 -0.087908 0.193009 -0.029230 -0.009333 -0.009342 0.168071 0.213047 0.00000 -1.16811836e+00 7.92181346e-01 -3.51551268e-05 1.07791086e+02 -1.28093217e+00 7.98591749e+01 1.32860635e-04 8.88349022e-05 6.05535589e+01 -14.0623 -8.2497 -7.7433 0.0006 0.0008 0.0010 47.6416 108.2202 158.5263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.9955 108.1595 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