Gaussian 09 GINC-KIMIK2031 CBGUSER 000252490 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 134.1137 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.1/rA:20N1CCCC3C2C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s7;s8;s9s10;s2;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11015.inp" -scrdir="/scratch/" chk=000252490.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000252490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 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 R21 1 2 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 6 3 4 5 12 4 6 13 14 15 7 8 9 16 10 17 11 18 11 19 20 1.1559 1.5366 1.5159 1.4887 1.1028 1.5246 1.4383 1.1051 1.0896 1.0901 1.403 1.4024 1.3972 1.0888 1.3977 1.0885 1.3989 1.0892 1.3984 1.0891 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 14 2 2 7 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 12 5 12 12 6 13 6 13 13 14 15 14 15 15 7 8 8 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 119.4605 117.6387 121.0592 117.8641 111.9017 119.2857 118.0956 119.6557 118.12 112.6685 119.5408 119.9507 119.6776 118.5195 110.5895 119.9226 120.0956 119.9605 119.8671 120.025 120.1077 119.8605 120.0387 120.1006 120.1998 119.8406 119.9596 120.2071 119.8213 119.9715 119.9046 120.0319 120.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 1 1 6 6 3 3 12 12 -1 -2 180.5535 estimate D2E/DX2|estimate D2E/DX2 180.4888 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 5 5 12 12 5 5 12 12 3 3 4 4 12 12 6 6 13 13 2 2 8 8 2 2 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 6 13 6 13 14 15 14 15 7 8 7 8 7 8 14 15 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 20 -139.9506 3.2088 1.2536 144.413 142.1078 -0.3645 -2.0811 -144.5534 58.2208 -123.4585 128.848 -52.8313 -85.0361 93.2846 0.8493 141.2329 -142.9654 -2.5818 178.5728 -1.2526 0.2498 -179.5755 -178.5346 1.2852 -0.2145 179.6053 -0.1061 179.9734 179.7191 -0.2014 0.0354 179.9883 -179.7843 0.1686 -0.0729 -179.9797 179.8475 -0.0593 0.1084 -179.9848 -179.8444 0.0624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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= 3570 NPrTT= 18403 LenC2= 3391 LenP2D= 12264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 9.35D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.01574 0.01773 0.01928 0.02084 0.02099 0.02108 0.02112 0.02114 0.02118 0.02141 0.02346 0.02523 0.03251 0.03516 0.04024 0.05652 0.07052 0.08408 0.10253 0.11064 0.14749 0.15986 0.16000 0.16000 0.16046 0.16121 0.16576 0.18752 0.22004 0.22031 0.23918 0.24476 0.25730 0.26356 0.28136 0.33111 0.33403 0.34337 0.34821 0.34890 0.34913 0.34924 0.34968 0.34997 0.35181 0.39706 0.41651 0.41867 0.45372 0.45856 0.46095 0.49245 1.12401 RFO step: Lambda=-2.82711372D-09. 1 2 0.00052544 0.00000012 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.25973 2.94773 2.87857 2.84465 2.07360 2.92877 2.72968 2.06957 2.06479 2.06701 2.68293 2.67828 2.66715 2.07278 2.67200 2.07166 2.67464 2.07059 2.67081 2.07072 2.07048 2.08844 1.98206 2.13326 2.01230 2.00365 2.09612 2.02136 2.09949 2.02483 2.00155 2.06649 2.07073 2.04873 2.02033 2.00673 2.09182 2.11618 2.07464 2.10546 2.08354 2.09419 2.10472 2.08538 2.09303 2.09657 2.09208 2.09454 2.09707 2.09184 2.09427 2.08791 2.09729 2.09798 3.13825 3.14378 -2.41381 0.11240 0.04366 2.56987 2.51929 -0.05310 -0.06065 -2.63304 1.26968 -1.90797 2.52089 -0.65676 -1.17982 1.92572 0.00111 2.46326 -2.53670 -0.07455 3.10980 -0.03485 0.00341 -3.14125 -3.10989 0.02113 -0.00400 3.12702 -0.00096 3.14009 -3.13947 0.00158 0.00216 3.13979 -3.12882 0.00881 -0.00094 3.14122 3.14119 0.00017 0.00035 3.14137 -3.13727 0.00374 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00003 0.00002 -0.00005 -0.00002 -0.00004 0.00003 0.00004 0.00001 0.00002 -0.00005 -0.00004 0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00008 -0.00010 0.00013 0.00001 -0.00001 -0.00013 0.00077 0.00081 0.00074 0.00078 0.00088 0.00092 0.00008 0.00000 0.00001 -0.00008 0.00005 -0.00001 0.00001 -0.00005 -0.00004 -0.00005 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00007 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00004 0.00001 -0.00003 -0.00006 -0.00002 -0.00003 -0.00001 0.00007 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00006 0.00003 0.00005 -0.00004 -0.00002 0.00001 -0.00004 -0.00002 -0.00007 0.00007 0.00003 0.00011 0.00006 0.00015 0.00010 0.00006 0.00004 -0.00001 -0.00003 -0.00001 0.00007 0.00004 0.00011 0.00002 -0.00005 -0.00003 -0.00010 -0.00001 -0.00003 -0.00008 -0.00011 -0.00001 0.00001 0.00006 0.00008 -0.00003 -0.00008 0.00000 -0.00005 0.00004 0.00008 0.00002 0.00006 -0.00001 0.00003 0.00005 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00006 0.00004 0.00000 -0.00010 -0.00004 -0.00007 0.00002 0.00012 0.00002 0.00003 -0.00008 -0.00004 0.00003 -0.00004 0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00005 0.00003 0.00002 -0.00012 -0.00013 0.00013 -0.00003 -0.00004 -0.00020 0.00084 0.00084 0.00085 0.00084 0.00103 0.00103 0.00014 0.00004 0.00000 -0.00011 0.00004 0.00006 0.00004 0.00006 -0.00002 -0.00010 -0.00003 -0.00011 -0.00003 -0.00002 -0.00005 -0.00004 0.00000 0.00001 0.00008 0.00009 0.00001 -0.00004 0.00000 -0.00006 0.00001 0.00006 0.00000 0.00005 2.25972 2.94776 2.87861 2.84464 2.07361 2.92878 2.72967 2.06956 2.06478 2.06701 2.68294 2.67828 2.66715 2.07277 2.67200 2.07166 2.67464 2.07059 2.67081 2.07072 2.07048 2.08844 1.98197 2.13331 2.01234 2.00365 2.09602 2.02132 2.09942 2.02484 2.00167 2.06651 2.07077 2.04866 2.02029 2.00676 2.09178 2.11623 2.07463 2.10547 2.08353 2.09418 2.10472 2.08539 2.09302 2.09657 2.09208 2.09454 2.09707 2.09184 2.09427 2.08791 2.09730 2.09798 3.13818 3.14373 -2.41378 0.11243 0.04354 2.56975 2.51942 -0.05313 -0.06068 -2.63324 1.27052 -1.90713 2.52174 -0.65591 -1.17879 1.92674 0.00126 2.46330 -2.53670 -0.07466 3.10985 -0.03479 0.00345 -3.14119 -3.10991 0.02103 -0.00403 3.12691 -0.00100 3.14007 -3.13952 0.00154 0.00216 3.13980 -3.12874 0.00890 -0.00094 3.14118 3.14118 0.00011 0.00036 3.14143 -3.13727 0.00380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001592 0.000525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.452245e-09 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 1 2 2 2 2 3 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 6 3 4 5 12 4 6 13 14 15 7 8 9 16 10 17 11 18 11 19 20 1.1958 1.5599 1.5233 1.5053 1.0973 1.5498 1.4445 1.0952 1.0926 1.0938 1.4197 1.4173 1.4114 1.0969 1.414 1.0963 1.4154 1.0957 1.4133 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 5 2 2 4 4 6 2 2 3 3 14 2 2 7 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 12 5 12 12 6 13 6 13 13 14 15 14 15 15 7 8 8 9 16 16 10 17 17 11 18 18 11 19 19 10 20 20 119.659 113.5639 122.2267 115.2962 114.8008 120.0991 115.8152 120.292 116.014 114.6806 118.4012 118.6443 117.3839 115.7563 114.9771 119.8524 121.248 118.8681 120.6338 119.3778 119.9882 120.5915 119.4837 119.922 120.1246 119.8673 120.008 120.153 119.8537 119.993 119.6287 120.1661 120.2052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 1 6 3 12 -1 179.8084 -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 5 5 12 12 5 5 12 12 3 3 4 4 12 12 6 6 13 13 2 2 8 8 2 2 7 7 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 3 3 3 3 4 4 4 4 5 5 5 5 5 5 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 6 13 6 13 14 15 14 15 7 8 7 8 7 8 14 15 14 15 9 16 9 16 10 17 10 17 11 18 11 18 11 19 11 19 10 20 10 20 9 20 9 -138.3009 6.4402 2.5018 147.2429 144.3447 -3.0426 -3.4747 -150.862 72.7472 -109.3186 144.4364 -37.6293 -67.5989 110.3354 0.0639 141.1345 -145.3422 -4.2715 178.1787 -1.997 0.1953 -179.9804 -178.1835 1.2108 -0.2294 179.1649 -0.0551 179.914 -179.8784 0.0908 0.1236 179.8966 -179.268 0.5049 -0.054 179.9788 179.9769 0.0097 0.02 179.9872 -179.7526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 134.1137 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.1/rA:20N1CCCC3C2C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s7;s8;s9s10;s2;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.608387 0.000000 2.594146 1.536639 0.000000 3.605320 1.515909 1.524612 0.000000 4.881074 1.488700 2.612982 2.615877 0.000000 1.155896 2.567528 1.438295 2.561857 3.818157 0.000000 5.181177 2.503661 3.197499 3.737714 1.402982 4.216737 0.000000 6.086119 2.505311 3.706877 3.177939 1.402364 4.997601 2.429017 0.000000 6.557961 3.785707 4.524253 4.927251 2.423366 5.595673 1.397155 2.799102 0.000000 7.292292 3.787126 4.896916 4.519243 2.423210 6.204024 2.798916 1.397687 2.421418 0.000000 7.496265 4.287970 5.231017 5.246558 2.799515 6.456396 2.423902 2.424042 1.398916 1.398442 0.000000 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-0.00078 0.00117 -0.00046 -0.00122 -0.00364 -0.00555 0.00303 0.00014 0.00631 0.01105 0.00236 0.00798 -0.00592 -0.04251 -0.08672 0.00544 -0.01112 0.02697 0.07846 -0.11303 0.02558 0.06044 -0.02240 0.10030 -0.10066 0.01303 0.00898 -0.00726 -0.00039 -0.00358 0.00909 0.00383 0.00557 0.00951 0.15985 0.10283 0.12250 -0.69748 -0.01102 -0.07194 -0.61280 0.14156 0.05001 -0.54766 0.07489 0.40465 0.22356 -0.17023 0.25168 0.58055 1.07201 -0.31126 -0.25036 0.09159 0.10413 -0.09877 -0.08454 0.19022 -0.52272 0.09348 -0.95041 0.35448 -0.91413 -0.49579 2.66000 -0.59288 -0.69707 -0.50217 -0.15785 0.04721 0.08286 -0.22928 -0.03553 -0.19847 0.17702 -0.18064 0.17994 0.46371 -0.60010 -0.01755 -0.88033 3.62382 1.01672 -0.16154 -0.17308 -0.71749 -0.81167 0.16518 0.23690 -0.23706 0.26138 -0.64064 0.09548 0.23521 -0.03347 -0.11693 1.20657 -0.04035 0.01393 1.99015 1.49653 -0.72451 -0.22793 -2.98123 -1.54870 -0.76186 0.42047 -0.56525 -2.28692 -0.08822 0.05209 -0.11215 -0.00026 -0.03973 -0.05972 -0.02260 0.06803 0.01872 -0.02625 0.00000 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.16034 0.82969 0.94585 0.72749 1.02787 0.87086 0.85215 0.17236 0.20642 0.20510 1.17422 0.81414 0.73536 0.55206 0.86784 0.89321 0.90109 0.03696 0.13923 0.15607 1.17414 0.81431 0.73157 0.52624 0.86887 0.89612 0.92796 0.06397 0.05522 0.14053 1.17422 0.81434 0.73574 0.62284 0.92622 0.83872 0.92294 0.20775 0.08427 0.20473 1.17435 0.81395 0.75759 0.38795 0.89971 0.92972 0.77991 -0.13898 -0.27017 0.19203 1.17458 0.81377 0.78485 0.28342 0.92073 0.82223 0.81262 0.14907 0.20888 0.21112 1.17435 0.81401 0.75199 0.54391 0.93418 0.92783 0.76994 0.12184 0.14649 0.23276 1.17436 0.81401 0.75173 0.55049 0.92312 0.93704 0.77039 0.06385 0.21150 0.24016 1.17439 0.81412 0.75627 0.51148 0.91999 0.94068 0.76026 -0.01740 0.13143 0.23782 1.17439 0.81412 0.75668 0.50677 0.92899 0.93194 0.76028 0.06156 0.05501 0.23164 1.17439 0.81415 0.75605 0.51952 0.93991 0.91572 0.76498 0.14308 -0.01945 0.23442 0.50883 0.21855 0.50328 0.22265 0.51243 0.23085 0.51232 0.23772 0.51869 0.23063 0.51901 0.23319 0.51897 0.24744 0.51909 0.24848 0.51896 0.24545 -3.9576 -1.8149 0.9318 4.4525 -80.7878 -58.9678 -65.2894 -7.3433 1.9946 2.0840 -12.4394 9.3805 3.0589 -7.3433 1.9946 2.0840 -133.7395 0.4627 5.1655 -10.7145 -30.1745 20.3331 11.1601 0.6769 4.4628 2.8900 -2672.2955 -432.9000 -120.6548 -152.1249 68.1138 -32.5960 -2.4592 32.2822 -7.9805 -454.6703 -426.7126 -104.0368 26.7811 10.4509 -5.0527 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.1137 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.1/rA:20N1CCCC3C2C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s7;s8;s9s10;s2;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.677525 0.000000 2.640278 1.559873 0.000000 3.674566 1.523271 1.549839 0.000000 4.954179 1.505326 2.650111 2.651784 0.000000 1.195800 2.603784 1.444483 2.597495 3.858750 0.000000 5.291920 2.531666 3.356683 3.860693 1.419748 4.325406 0.000000 6.152486 2.547188 3.669733 3.158387 1.417287 5.008877 2.442813 0.000000 6.670889 3.832845 4.670197 5.057379 2.459639 5.701935 1.411397 2.823312 0.000000 7.374609 3.844770 4.901772 4.545194 2.459208 6.238498 2.822443 1.413961 2.445122 0.000000 7.600898 4.350036 5.314611 5.338976 2.845172 6.533510 2.449577 2.450395 1.415357 1.413334 0.000000 3.558212 1.097302 2.237368 2.225506 2.203593 2.734287 2.952094 3.254789 4.267195 4.483943 4.894590 0.000000 3.254152 2.262843 1.095172 2.256165 2.803186 2.146405 3.291760 3.723565 4.439093 4.769512 5.070424 3.127187 0.000000 3.629028 2.257769 2.270161 1.092638 3.554220 2.794773 4.762337 4.010166 5.998105 5.421619 6.276505 2.512741 3.145729 0.000000 4.576158 2.261462 2.252053 1.093813 2.868145 3.467389 4.145844 2.937933 5.141633 4.228965 5.179428 3.146757 2.506557 1.843800 0.000000 4.695207 2.729916 3.255938 4.118561 2.178690 3.892017 1.096866 3.436184 2.177778 3.919308 3.443254 2.930513 3.239830 4.936083 4.605351 0.000000 6.293645 2.757960 3.816279 2.870484 2.177143 5.152095 3.436717 1.096276 3.919538 2.178886 3.442570 3.452287 3.994367 3.559331 2.460354 4.342035 0.000000 7.164022 4.705985 5.414232 5.991883 3.449878 6.296480 2.175522 3.919015 1.095709 3.439119 2.180599 5.042962 5.122627 6.925585 6.133860 2.505291 5.015237 0.000000 8.300315 4.722931 5.767140 5.211660 3.449169 7.144095 3.918212 2.177738 3.439400 1.095778 2.178673 5.365900 5.626996 6.021484 4.735847 5.015077 2.506284 4.346554 0.000000 8.653640 5.445641 6.382248 6.410197 3.940821 7.596480 3.442699 3.444038 2.182245 2.180842 1.095649 5.969244 6.074345 7.349709 6.189150 4.348633 4.348384 2.513918 2.512329 0.000000 3.0419833 0.5768674 0.5004078 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= 126 126 126 126 126 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 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 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 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= 3570 NPrTT= 18403 LenC2= 3385 LenP2D= 12206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.04D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -440.394725703433 -440.428583111829 -0.033857408396 -440.489690963322 -0.061107851493 -440.284340481637 0.205350481685 -440.534225461281 -0.249884979643 -440.549973695008 -0.015748233727 -440.550026176212 -0.000052481204 -440.550037762669 -0.000011586458 -440.550039744265 -0.000001981595 -440.550014620598 0.000025123667 -440.550014692895 -0.000000072297 -440.550014678204 0.000000014691 -440.550014700784 -0.000000022580 -440.550014703824 -0.000000003040 -440.550014703932 -0.000000000108 -440.550014703951 -0.000000000019 -440.550014703952 -0.000000000001 -440.550014704 17 4.386941908246e+02 -2.059241539538e+03 6.616920024630e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.55704782e+00 -7.14028165e-01 3.66587905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.076494250 0.034278282 -0.028504693 -0.003127033 -0.001281226 -0.009488516 0.005412453 0.011981540 0.008035431 0.000180255 -0.017240584 -0.001355625 0.007158528 -0.001559561 0.001860626 -0.068985872 -0.031416354 0.026650745 0.001898918 0.004251460 -0.000227207 0.000232422 -0.004618552 -0.000965934 -0.002984186 0.010662056 0.001670341 -0.007234027 -0.008364429 -0.000300073 -0.010188615 0.002110140 0.001686362 0.006123928 -0.000899582 0.004595579 -0.001642990 -0.004418508 -0.005491230 0.004638184 0.002906004 -0.003677074 -0.004680699 0.003078336 0.004113513 0.003965329 0.003200975 0.000094673 0.002438639 -0.004573688 -0.000668623 -0.001551939 0.004209950 0.000869089 -0.003339364 -0.003270944 0.000102437 -0.004808181 0.000964686 0.001000180 0.076494250 0.016185335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -440.556804585816 -440.556824155312 -0.000019569496 -440.556824130904 0.000000024408 -440.556824223126 -0.000000092222 -440.556824242316 -0.000000019190 -440.556824247591 -0.000000005275 -440.556824247971 -0.000000000380 -440.556824247978 -0.000000000008 -440.556824247987 -0.000000000008 -440.556824248 9 4.381783217364e+02 -2.046218956071e+03 6.554801454573e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 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 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 -14.012457 -9.960006 -9.949286 -9.943564 -9.932969 -9.930591 -9.917612 -9.917251 -9.917191 -9.916724 -9.915812 -0.840954 -0.817914 -0.782442 -0.694231 -0.685251 -0.620036 -0.584669 -0.554733 -0.530494 -0.499930 -0.481544 -0.440667 -0.416313 -0.409122 -0.386719 -0.382098 -0.359717 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-0.00202 0.00259 -0.00544 0.00291 -0.00002 0.00479 0.00885 0.00271 0.00365 -0.00431 -0.04675 -0.08749 0.01159 -0.01924 0.05349 -0.05105 -0.11549 0.01806 0.06619 -0.03920 0.13620 -0.04466 0.01124 0.00489 0.00818 -0.00070 0.00162 -0.00647 0.00180 0.01204 -0.00793 0.17859 -0.10640 -0.01333 -0.71693 0.01414 0.02960 -0.55389 0.30596 0.06931 0.52447 0.12309 0.39149 -0.23845 -0.18516 0.29117 -0.26676 1.22469 -0.04028 0.24760 0.10732 -0.03326 0.09470 -0.00716 0.34044 -0.44535 0.03023 -0.47418 -0.35918 -0.19741 1.60154 2.28860 0.61758 -0.44557 -0.49666 -0.33056 0.08412 0.11559 -0.21411 -0.39971 0.08039 0.05776 -0.21659 -0.08640 -0.43742 -0.68746 -0.01584 -0.87273 3.72498 0.33992 -0.00533 -0.23469 -0.67030 -0.32856 0.68376 0.49100 -0.11723 0.34650 -0.61854 0.29956 0.09027 0.25682 0.06523 1.10150 -0.26931 0.13262 -1.44235 1.85107 1.19063 0.41834 -3.07615 -0.95643 0.10008 0.43393 -0.74520 -2.30404 -0.08750 0.06240 -0.10590 -0.00187 -0.03396 -0.04187 -0.01436 0.07188 -0.00885 -0.03323 -0.00181 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.16044 0.82964 0.95270 0.75387 1.00630 0.87388 0.82797 0.18281 0.22101 0.21993 1.17426 0.81414 0.73603 0.56710 0.86213 0.89040 0.89132 0.04091 0.13615 0.15193 1.17418 0.81432 0.73176 0.52548 0.86257 0.89068 0.92290 0.06811 0.07242 0.14511 1.17426 0.81433 0.73614 0.63074 0.92238 0.83224 0.91564 0.20909 0.08400 0.20911 1.17439 0.81397 0.75615 0.41286 0.88799 0.92339 0.77681 -0.13119 -0.26880 0.19761 1.17464 0.81383 0.78913 0.30246 0.90783 0.81363 0.79244 0.13789 0.20207 0.22147 1.17439 0.81405 0.75200 0.55462 0.92463 0.92426 0.76319 0.11203 0.13222 0.23854 1.17440 0.81402 0.75118 0.56983 0.91274 0.93331 0.76381 0.06392 0.19993 0.24631 1.17442 0.81415 0.75593 0.52422 0.91006 0.93792 0.75496 -0.00655 0.12432 0.23838 1.17442 0.81415 0.75630 0.51776 0.91822 0.92859 0.75637 0.06079 0.05296 0.24044 1.17443 0.81417 0.75601 0.53351 0.93252 0.91056 0.75786 0.14108 -0.02258 0.23969 0.51169 0.21673 0.50688 0.21402 0.51089 0.23165 0.51153 0.23744 0.51490 0.24207 0.51583 0.24585 0.51567 0.25411 0.51576 0.25560 0.51551 0.25253 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 N C C C C C C C C C C H H H H H H H H H -0.028545 -0.264378 -0.207528 -0.527922 0.456828 -0.155392 -0.389909 -0.429461 -0.227802 -0.219989 -0.237249 0.271579 0.279104 0.257460 0.251032 0.243027 0.238322 0.230217 0.228647 0.231958 0.00000 -1.60176998e+00 -7.53386648e-01 2.32509643e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0713 -1.9149 0.5910 4.5378 -81.1870 -59.2842 -65.4716 -8.0316 -0.2655 0.5031 -12.5394 9.3634 3.1760 -8.0316 -0.2655 0.5031 -140.2092 -0.0242 0.7875 -13.5895 -31.6723 11.9177 13.1623 0.8954 1.5816 3.1336 -2758.4336 -449.9437 -116.5835 -157.1158 11.2494 -25.5923 -2.8468 17.9997 -2.1214 -472.7774 -431.5842 -108.3599 16.3208 1.2656 -0.2778 0 -440.5568242 6.095E-9 4.602E-6 -9.3227283,6.9614508,2.3612775,-5.9713086,-0.1974263,0.3740623 C01 [X(C10H9N1)] -1.60177 -0.7533866 0.2325096 @ -0.000005337 0.000000909 0.000000570 -0.000011079 0.000007239 0.000005402 0.000003090 0.000004946 0.000008012 0.000004905 -0.000013457 -0.000004878 0.000002997 0.000004116 -0.000001444 0.000003289 0.000000891 -0.000010330 -0.000002221 -0.000001985 0.000002795 -0.000002122 0.000001096 0.000002201 -0.000001607 -0.000002468 0.000005383 0.000004321 -0.000004157 -0.000002702 -0.000001525 0.000000008 -0.000004253 0.000002919 0.000010889 -0.000001007 -0.000006918 -0.000004872 -0.000003586 0.000005696 0.000006366 -0.000000988 0.000003651 0.000000240 0.000000053 -0.000002671 -0.000000290 0.000001289 0.000002665 -0.000000746 -0.000005510 -0.000001433 -0.000001805 0.000005352 0.000001466 -0.000002917 -0.000001389 -0.000000086 -0.000004004 0.000005030 134.1137 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.1/rA:20N1CCCC3C2C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s7;s8;s9s10;s2;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000252490 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H9N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.1137 0 1 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.1/rA:20N1CCCC3C2C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s7;s8;s9s10;s2;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11701.inp" -scrdir="/scratch/" chk=000252490-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252490 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 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 2 0 0 0 0 0 0 0 0 0 0 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| 0.000026 0.000008 0.016574 0.006515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.234333e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 512.0036512833 128 300 128 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 0 134.1137 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.1/rA:20N1CCCC3C2C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s7;s8;s9s10;s2;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.677525 0.000000 2.640278 1.559873 0.000000 3.674565 1.523272 1.549839 0.000000 4.954179 1.505326 2.650111 2.651785 0.000000 1.195800 2.603784 1.444482 2.597495 3.858750 0.000000 5.291920 2.531666 3.356683 3.860694 1.419748 4.325406 0.000000 6.152487 2.547188 3.669733 3.158388 1.417288 5.008877 2.442814 0.000000 6.670889 3.832845 4.670197 5.057380 2.459638 5.701935 1.411397 2.823312 0.000000 7.374609 3.844770 4.901772 4.545194 2.459207 6.238497 2.822443 1.413960 2.445122 0.000000 7.600898 4.350036 5.314611 5.338977 2.845172 6.533510 2.449577 2.450395 1.415357 1.413334 0.000000 3.558212 1.097303 2.237368 2.225506 2.203594 2.734287 2.952094 3.254790 4.267195 4.483943 4.894591 0.000000 3.254152 2.262843 1.095173 2.256165 2.803186 2.146406 3.291759 3.723565 4.439093 4.769511 5.070424 3.127188 0.000000 3.629028 2.257769 2.270161 1.092638 3.554220 2.794772 4.762337 4.010166 5.998105 5.421618 6.276505 2.512741 3.145729 0.000000 4.576158 2.261462 2.252053 1.093814 2.868145 3.467389 4.145845 2.937933 5.141633 4.228964 5.179428 3.146758 2.506558 1.843801 0.000000 4.695206 2.729915 3.255937 4.118561 2.178689 3.892016 1.096866 3.436185 2.177778 3.919308 3.443255 2.930513 3.239830 4.936083 4.605351 0.000000 6.293645 2.757960 3.816279 2.870485 2.177143 5.152094 3.436718 1.096277 3.919538 2.178886 3.442570 3.452287 3.994366 3.559331 2.460353 4.342036 0.000000 7.164021 4.705984 5.414232 5.991883 3.449878 6.296480 2.175522 3.919016 1.095710 3.439119 2.180599 5.042962 5.122627 6.925585 6.133860 2.505291 5.015238 0.000000 8.300315 4.722931 5.767140 5.211661 3.449169 7.144095 3.918212 2.177738 3.439400 1.095779 2.178672 5.365901 5.626996 6.021485 4.735847 5.015077 2.506285 4.346554 0.000000 8.653640 5.445641 6.382248 6.410198 3.940821 7.596480 3.442699 3.444039 2.182245 2.180843 1.095648 5.969244 6.074345 7.349709 6.189150 4.348633 4.348385 2.513918 2.512329 0.000000 C10H9N 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 0 134.1137 AuxInfo=1/0/N:11,9,10,7,8,4,6,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,11.1/rA:20N1CCCC3C2C3C3C3C3C3HHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s7;s8;s9s10;s2;s3;s4;s4;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 3.0419829 0.5768674 0.5004078 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= 3570 NPrTT= 18403 LenC2= 3385 LenP2D= 12206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.04D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -440.414519573913 -440.437332565890 -0.022812991976 -440.481878948736 -0.044546382846 -440.354353401502 0.127525547233 -440.550549472882 -0.196196071380 -440.556613339549 -0.006063866667 -440.556739717874 -0.000126378325 -440.556756639133 -0.000016921259 -440.556759425223 -0.000002786090 -440.556821733600 -0.000062308377 -440.556821696745 0.000000036854 -440.556821790120 -0.000000093375 -440.556821815231 -0.000000025111 -440.556821829541 -0.000000014310 -440.556821830098 -0.000000000557 -440.556821830137 -0.000000000038 -440.556821830138 -0.000000000001 -440.556821830 17 4.381783249971e+02 -2.046218920066e+03 6.554801219551e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164191. 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= 8256 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= 5.43D-15 1.59D-09 XBig12= 2.65D+02 8.67D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.43D-15 1.59D-09 XBig12= 1.18D+02 2.51D+00. 60 vectors produced by pass 2 Test12= 5.43D-15 1.59D-09 XBig12= 6.38D-01 1.08D-01. 60 vectors produced by pass 3 Test12= 5.43D-15 1.59D-09 XBig12= 6.59D-04 4.05D-03. 38 vectors produced by pass 4 Test12= 5.43D-15 1.59D-09 XBig12= 1.00D-07 5.69D-05. 6 vectors produced by pass 5 Test12= 5.43D-15 1.59D-09 XBig12= 9.34D-12 3.60D-07. 2 vectors produced by pass 6 Test12= 5.43D-15 1.59D-09 XBig12= 9.46D-16 2.71D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 286 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.573 -7.218 106.129 7.887 -0.584 57.772 269.716 -27.574 214.589 24.283 -3.287 94.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT591.500S 2018-02-16T01:12:38.000+01:00 -14.01246 -9.96001 -9.94929 -9.94356 -9.93297 -9.93059 -9.91761 -9.91725 -9.91719 -9.91672 -9.91581 -0.84095 -0.81791 -0.78244 -0.69423 -0.68525 -0.62004 -0.58467 -0.55473 -0.53049 -0.49993 -0.48154 -0.44067 -0.41631 -0.40912 -0.38672 -0.38210 -0.35972 -0.34795 -0.32880 -0.32635 -0.31452 -0.30844 -0.29894 -0.27742 -0.26702 -0.23744 -0.22870 -0.05455 -0.04889 -0.01882 -0.01692 0.06429 0.06883 0.07928 0.09268 0.09802 0.10122 0.12081 0.13065 0.13432 0.14673 0.15712 0.17475 0.18911 0.20026 0.21335 0.21940 0.23220 0.24710 0.26149 0.26549 0.26939 0.28405 0.29001 0.31033 0.31525 0.32396 0.33382 0.33568 0.34948 0.35482 0.36412 0.37274 0.38199 0.39301 0.39514 0.40334 0.40989 0.42529 0.43643 0.44321 0.44796 0.47476 0.49456 0.51034 0.52102 0.54213 0.57610 0.60435 0.61665 0.64544 0.65074 0.67643 0.70347 0.70764 0.77147 0.79444 0.88504 0.89805 0.91174 0.92172 0.94491 0.95339 0.99393 1.01393 1.03569 1.08718 1.13085 1.13785 1.18472 1.22741 1.28302 1.29663 1.32164 1.37946 1.47062 22.28341 22.42270 22.52615 22.54489 22.55768 22.61030 22.63248 22.66127 22.67030 22.76536 31.48414 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 N C C C C C C C C C C H H H H H H H H H -0.028543 -0.264364 -0.207508 -0.527944 0.456831 -0.155395 -0.389893 -0.429473 -0.227811 -0.219994 -0.237243 0.271575 0.279090 0.257465 0.251038 0.243027 0.238321 0.230220 0.228647 0.231953 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N C C C C C C C C C C -0.028543 0.007211 0.071582 -0.019441 0.456831 -0.155395 -0.146866 -0.191152 0.002409 0.008653 -0.005290 0.00000 -1.60598258e+00 7.49239590e-01 -2.16289323e-01 1.52573191e+02 -7.21827033e+00 1.06129147e+02 7.88698227e+00 -5.84402645e-01 5.77719532e+01 -10.9223 -5.4787 -0.0007 -0.0005 0.0005 7.2457 21.5834 82.9755 106.6205 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 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