Gaussian 09 GINC-KIMIK2154 CBGUSER 000010822 EM64L-G09RevD.01 16-Apr-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 98.08160000000001 0 1 AuxInfo=1/0/N:4,2,5,6,7,8,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:17N2CC3CC3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s5;s1s6;s2;s2;s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30418.inp" -scrdir="/scratch/" chk=000010822.chk nprocshared=12 mem=21GB #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 000010822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 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 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 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 (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 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 8 7 8 3 4 9 10 5 6 11 12 13 7 14 8 15 16 17 1.3519 1.352 1.491 1.5251 1.0973 1.0974 1.3905 1.3904 1.0954 1.0945 1.0953 1.3856 1.0846 1.3856 1.0847 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 3 4 4 9 2 2 5 2 2 2 11 11 12 3 3 7 3 3 8 1 1 5 1 1 6 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 4 9 10 9 10 10 5 6 6 11 12 13 12 13 13 7 14 14 8 15 15 5 16 16 6 17 17 116.3636 112.7324 109.8537 109.8515 109.3006 109.304 105.5447 120.1313 120.1314 119.7373 111.1873 110.2218 111.1868 108.1101 107.8954 108.1196 117.9016 121.6889 120.4094 117.9106 121.692 120.3973 124.0493 115.1675 120.7832 124.0375 115.175 120.7875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 4 4 9 9 10 10 3 3 3 9 9 9 10 10 10 2 2 6 6 2 2 5 5 3 3 14 14 3 3 15 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 16 6 17 5 6 5 6 5 6 11 12 13 11 12 13 11 12 13 7 14 7 14 8 15 8 15 1 16 1 16 1 17 1 17 -0.0126 179.9599 0.0064 -179.9553 -90.0221 89.9974 32.1382 -147.8423 147.8147 -32.1657 -60.129 179.9992 60.1157 177.3997 57.5279 -62.3556 62.342 -57.5299 -177.4134 -179.9858 0.1173 -0.0053 -179.9022 179.9802 -0.1215 -0.0003 179.898 0.0123 -179.9588 179.9106 -0.0605 -0.0003 179.9594 -179.8999 0.0597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2169 LenP2D= 8181. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.63D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00885 0.01650 0.02102 0.02244 0.02246 0.02272 0.02295 0.02302 0.02339 0.04275 0.05220 0.05594 0.05606 0.09316 0.12811 0.15115 0.16000 0.16000 0.16000 0.16002 0.16107 0.16204 0.20091 0.22000 0.23129 0.23194 0.24983 0.29165 0.33787 0.33977 0.34110 0.34204 0.34300 0.34685 0.35397 0.35438 0.35475 0.36437 0.43446 0.45402 0.47442 0.49084 0.53219 0.53947 RFO step: Lambda=-2.02028086D-07. 1 2 0.00059373 0.00000026 0.00000039 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.58357 2.58357 2.87180 2.93441 2.09110 2.09110 2.68082 2.68082 2.08799 2.08834 2.08799 2.67028 2.07180 2.67028 2.07180 2.07169 2.07169 2.03319 1.95492 1.91601 1.91601 1.90356 1.90356 1.86765 2.12131 2.12130 2.04005 1.93651 1.93214 1.93651 1.88849 1.87981 1.88849 2.08879 2.10296 2.09142 2.08879 2.10296 2.09142 2.15777 2.01871 2.10669 2.15778 2.01871 2.10669 -0.00015 -3.13759 0.00015 3.13757 -1.55285 1.55251 0.56454 -2.61328 2.61295 -0.56487 -1.04454 3.14158 1.04451 3.11410 1.01703 -1.08004 1.08001 -1.01706 -3.11413 3.10787 -0.03993 0.00090 3.13628 -3.10787 0.03994 -0.00090 -3.13627 -0.00039 3.13685 -3.13581 0.00143 0.00039 -3.13683 3.13581 -0.00141 0.00005 0.00005 -0.00001 0.00022 -0.00003 -0.00003 0.00004 0.00004 -0.00003 -0.00004 -0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00009 0.00006 0.00006 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00007 0.00007 0.00008 0.00027 -0.00013 -0.00013 0.00004 0.00005 -0.00008 -0.00005 -0.00008 -0.00014 -0.00002 -0.00014 -0.00002 0.00001 0.00001 -0.00006 -0.00027 0.00021 0.00021 -0.00016 -0.00016 0.00020 0.00009 0.00009 -0.00020 -0.00017 0.00011 -0.00017 0.00008 0.00006 0.00008 0.00014 0.00001 -0.00015 0.00014 0.00001 -0.00015 -0.00001 0.00009 -0.00008 -0.00001 0.00009 -0.00009 -0.00006 0.00008 0.00006 -0.00008 0.00013 -0.00012 -0.00011 -0.00036 0.00037 0.00012 0.00007 0.00000 -0.00007 0.00010 0.00003 -0.00004 0.00004 -0.00003 -0.00009 -0.00044 -0.00054 -0.00021 -0.00030 0.00045 0.00054 0.00021 0.00031 0.00014 0.00000 0.00023 0.00009 -0.00014 0.00000 -0.00024 -0.00009 0.00004 0.00004 -0.00020 0.00062 -0.00001 -0.00001 0.00005 0.00005 0.00000 -0.00009 0.00000 0.00015 -0.00005 0.00015 -0.00005 0.00003 0.00003 -0.00014 -0.00038 0.00033 0.00033 -0.00009 -0.00009 -0.00008 0.00001 0.00001 -0.00002 0.00000 -0.00013 0.00000 0.00000 0.00012 0.00000 -0.00002 0.00008 -0.00006 -0.00002 0.00008 -0.00006 0.00010 -0.00025 0.00015 0.00010 -0.00025 0.00016 0.00090 -0.00003 -0.00091 0.00006 0.00006 -0.00001 -0.00009 -0.00016 0.00020 0.00014 -0.00007 0.00000 0.00008 -0.00017 -0.00009 -0.00002 0.00002 0.00010 0.00018 0.00009 0.00007 0.00016 0.00013 -0.00011 -0.00007 -0.00017 -0.00013 -0.00055 0.00043 -0.00052 0.00046 0.00057 -0.00045 0.00054 -0.00048 0.00011 0.00012 -0.00012 0.00089 -0.00014 -0.00014 0.00009 0.00009 -0.00009 -0.00013 -0.00008 0.00001 -0.00007 0.00001 -0.00007 0.00005 0.00005 -0.00020 -0.00065 0.00054 0.00053 -0.00026 -0.00026 0.00012 0.00010 0.00010 -0.00021 -0.00016 -0.00002 -0.00016 0.00009 0.00018 0.00009 0.00012 0.00009 -0.00021 0.00012 0.00009 -0.00021 0.00009 -0.00015 0.00007 0.00009 -0.00015 0.00007 0.00084 0.00004 -0.00085 -0.00002 0.00019 -0.00013 -0.00020 -0.00052 0.00058 0.00026 0.00000 0.00001 0.00002 -0.00007 -0.00006 -0.00006 0.00007 0.00008 0.00009 -0.00035 -0.00047 -0.00005 -0.00018 0.00034 0.00047 0.00004 0.00017 -0.00041 0.00043 -0.00029 0.00055 0.00043 -0.00044 0.00030 -0.00057 2.58368 2.58369 2.87168 2.93530 2.09096 2.09096 2.68091 2.68092 2.08791 2.08820 2.08791 2.67029 2.07173 2.67029 2.07173 2.07173 2.07173 2.03299 1.95426 1.91655 1.91655 1.90331 1.90330 1.86777 2.12141 2.12140 2.03983 1.93635 1.93212 1.93634 1.88858 1.88000 1.88858 2.08891 2.10305 2.09121 2.08891 2.10305 2.09121 2.15786 2.01855 2.10676 2.15786 2.01855 2.10676 0.00069 -3.13755 -0.00070 3.13755 -1.55266 1.55238 0.56433 -2.61380 2.61352 -0.56461 -1.04454 3.14159 1.04453 3.11403 1.01697 -1.08009 1.08008 -1.01698 -3.11404 3.10753 -0.04041 0.00085 3.13610 -3.10753 0.04041 -0.00086 -3.13610 -0.00080 3.13727 -3.13610 0.00198 0.00082 -3.13727 3.13611 -0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000034 0.001721 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.512101e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 7 8 7 8 3 4 9 10 5 6 11 12 13 7 14 8 15 16 17 1.3672 1.3672 1.5197 1.5528 1.1066 1.1066 1.4186 1.4186 1.1049 1.1051 1.1049 1.4131 1.0963 1.4131 1.0963 1.0963 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 3 3 3 4 4 9 2 2 5 2 2 2 11 11 12 3 3 7 3 3 8 1 1 5 1 1 6 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 4 9 10 9 10 10 5 6 6 11 12 13 12 13 13 7 14 14 8 15 15 5 16 16 6 17 17 116.4934 112.0084 109.7794 109.7795 109.0661 109.0659 107.0082 121.5418 121.5415 116.886 110.9539 110.7034 110.9536 108.2024 107.7053 108.2025 119.6789 120.4905 119.8296 119.6788 120.4909 119.8294 123.6314 115.6635 120.7047 123.6315 115.6634 120.7047 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 7 7 4 4 9 9 10 10 3 3 3 9 9 9 10 10 10 2 2 6 6 2 2 5 5 3 3 14 14 3 3 15 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 7 7 8 8 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 16 6 17 5 6 5 6 5 6 11 12 13 11 12 13 11 12 13 7 14 7 14 8 15 8 15 1 16 1 16 1 17 1 -0.0085 -179.7706 0.0085 179.7696 -88.9717 88.9524 32.3457 -149.7302 149.7109 -32.3649 -59.8476 179.9992 59.846 178.425 58.2717 -61.8815 61.88 -58.2732 -178.4264 178.0681 -2.288 0.0516 179.6955 -178.0681 2.2882 -0.0516 -179.6953 -0.0225 179.7281 -179.6688 0.0818 0.0226 -179.727 179.6686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 98.08160000000001 AuxInfo=1/0/N:4,2,5,6,7,8,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:17N2CC3CC3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s5;s1s6;s2;s2;s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.286367 0.000000 2.795362 1.491005 0.000000 5.074768 1.525065 2.511234 0.000000 2.417684 2.497645 1.390541 3.338483 0.000000 2.417672 2.497552 1.390433 3.338186 2.405200 0.000000 1.351931 3.753662 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-0.00973 -0.12914 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 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|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 1.15976 0.83034 0.89384 0.72601 1.16238 0.93336 0.83407 0.28921 -0.12102 0.28474 1.17420 0.81421 0.72415 0.66542 0.87173 0.94107 0.89237 0.08921 0.22925 0.13015 1.17440 0.81398 0.76702 0.32090 0.92334 0.93470 0.73944 -0.17037 -0.20691 0.18114 1.17423 0.81437 0.72879 0.66684 0.90852 0.93116 0.88098 0.19217 0.23745 0.14381 1.17432 0.81401 0.75281 0.52105 0.92895 0.94236 0.78148 0.04834 0.15246 0.23981 1.17432 0.81401 0.75280 0.52109 0.92894 0.94237 0.78149 0.04836 0.15237 0.23981 1.17439 0.81415 0.76982 0.47143 0.92978 0.91945 0.75509 0.16620 0.12653 0.21830 1.17439 0.81415 0.76982 0.47150 0.92974 0.91946 0.75506 0.16616 0.12656 0.21832 0.51738 0.26650 0.51736 0.26652 0.51429 0.25980 0.51526 0.26007 0.51432 0.25974 0.51852 0.23751 0.51851 0.23756 0.52249 0.23494 0.52249 0.23490 -3.1993 0.0000 -0.4776 3.2347 -53.3643 -41.5540 -50.3976 -0.0002 -0.0625 0.0003 -4.9257 6.8846 -1.9589 -0.0002 -0.0625 0.0003 -12.6544 -0.0027 -2.0040 11.4840 0.0006 -4.9735 3.4941 0.0001 -0.6016 0.0006 -1013.1575 -269.9434 -116.5452 0.0072 2.4017 -0.0049 -0.0023 5.9427 0.0016 -188.3639 -182.6518 -72.2988 0.0016 5.7780 0.0009 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:4,2,5,6,7,8,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:17N2CC3CC3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s5;s1s6;s2;s2;s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.393494 0.000000 2.874216 1.519692 0.000000 5.156286 1.552821 2.547423 0.000000 2.450672 2.564674 1.418630 3.399804 0.000000 2.450672 2.564670 1.418630 3.399627 2.417687 0.000000 1.367166 3.853584 2.448333 4.621406 1.413052 2.760072 0.000000 1.367166 3.853580 2.448332 4.621280 2.760069 1.413051 2.325063 0.000000 4.889471 1.106564 2.161499 2.181359 2.714543 3.416217 4.101811 4.578409 0.000000 4.889476 1.106564 2.161501 2.181358 3.416160 2.714623 4.578372 4.101863 1.779132 0.000000 5.101123 2.204371 2.815475 1.104918 3.825647 3.212421 4.833998 4.383714 3.106366 2.544545 0.000000 6.223527 2.201324 3.504553 1.105099 4.357986 4.357857 5.649086 5.648989 2.517581 2.517589 1.790233 0.000000 5.101096 2.204367 2.815458 1.104917 3.212662 3.825408 4.383874 4.833805 2.544552 3.106362 1.784448 1.790234 0.000000 3.426388 2.792326 2.189249 3.498446 1.096349 3.424901 2.177133 3.855455 2.541396 3.769091 4.172339 4.305436 3.104483 0.000000 3.426386 2.792325 2.189253 3.498143 3.424903 1.096349 3.855457 2.177130 3.769194 2.541551 3.104018 4.305207 4.171969 4.354566 0.000000 2.090268 4.747408 3.447916 5.449343 2.186451 3.855966 1.096290 3.302012 4.829600 5.545142 5.739955 6.446314 5.049864 2.518196 4.950851 0.000000 2.090267 4.747403 3.447914 5.449157 3.855964 2.186450 3.302012 1.096290 5.545199 4.829677 5.049608 6.446166 5.739684 4.950849 2.518191 4.172544 0.000000 4.6055885 1.4257685 1.1953179 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2165 LenP2D= 8126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.75D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -326.289675475750 -326.340816851734 -0.051141375983 -326.427149399075 -0.086332547342 -326.427244448297 -0.000095049222 -326.433104336613 -0.005859888316 -326.433483698604 -0.000379361992 -326.433500674500 -0.000016975896 -326.433502183214 -0.000001508714 -326.433426645351 0.000075537862 -326.433426869760 -0.000000224409 -326.433426859354 0.000000010406 -326.433426899200 -0.000000039846 -326.433426899435 -0.000000000235 -326.433426899612 -0.000000000177 -326.433426899622 -0.000000000010 -326.433426899625 -0.000000000004 -326.433426900 16 3.252808374863e+02 -1.445868346801e+03 4.502605946154e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12752489. IVT= 49160 IEndB= 49160 NGot= 2818572288 MDV= 2806754603 LenX= 2806754603 LenY= 2806744558 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25869398e+00 4.20011514e-06 -1.87916218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.012466002 -0.000070449 0.001950614 -0.008195761 -0.000013986 -0.010052373 -0.023196206 0.000076246 -0.007636229 -0.004667997 -0.000056161 0.004790745 -0.001057348 0.008003290 0.000965537 -0.000973199 -0.008142511 0.000975937 0.016744771 0.011359860 0.003906510 0.016684966 -0.011246853 0.003913229 -0.001760512 0.005800920 -0.002527692 -0.001760272 -0.005780350 -0.002513795 0.001138575 -0.004737963 0.003924203 -0.007161614 0.000007487 -0.000173471 0.001140723 0.004781185 0.003956405 -0.003994988 0.005705721 -0.001327643 -0.003992959 -0.005675043 -0.001330365 0.004286206 0.007199919 0.000590934 0.004299613 -0.007211310 0.000587454 0.023196206 0.006867924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -326.439127665108 -326.439145620763 -0.000017955655 -326.439145237382 0.000000383381 -326.439145861955 -0.000000624573 -326.439145908673 -0.000000046718 -326.439145913753 -0.000000005080 -326.439145914185 -0.000000000433 -326.439145914200 -0.000000000014 -326.439145914205 -0.000000000005 -326.439145914 9 3.247355118539e+02 -1.433947017960e+03 4.446459077703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12751561. IVT= 49160 IEndB= 49160 NGot= 2818572288 MDV= 2806754603 LenX= 2806754603 LenY= 2806744558 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= 4851 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 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 -13.994996 -9.934392 -9.934384 -9.932399 -9.914357 -9.914337 -9.911370 -9.895564 -0.860410 -0.752897 -0.690130 -0.682122 -0.587390 -0.570345 -0.534562 -0.453855 -0.442542 -0.420692 -0.389131 -0.386036 -0.379881 -0.356883 -0.334868 -0.325145 -0.314385 -0.302129 -0.246433 -0.238785 -0.198981 -0.057936 -0.048832 0.076692 0.090595 0.096879 0.101694 0.132501 0.140821 0.147246 0.154637 0.156389 0.165604 0.168995 0.191119 0.201989 0.206708 0.237644 0.260360 0.260867 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1.19000 0.06358 1.54225 1.19976 -1.66572 0.28966 0.16990 -0.15924 2.28687 -0.92951 1.23502 -0.08724 -0.95554 -0.18404 0.20462 -1.16495 -0.69543 0.05280 -0.22137 0.07682 -1.85342 0.18244 -2.21606 0.62980 -2.50989 -0.56336 -2.23840 -0.10461 0.06754 0.07510 -0.05817 -0.04108 -0.06896 0.00053 -0.12764 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 H 1S 2S 10 H 1S 2S 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 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 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 H 1S|2S|10 H 1S|2S|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 1.15981 0.83032 0.89502 0.74279 1.15276 0.92491 0.83132 0.29349 -0.10898 0.28862 1.17426 0.81424 0.72240 0.68213 0.85477 0.93647 0.88343 0.09243 0.22842 0.13084 1.17447 0.81403 0.76522 0.36325 0.90754 0.91916 0.73192 -0.15909 -0.20051 0.18308 1.17427 0.81439 0.72724 0.67980 0.90190 0.92588 0.86902 0.19414 0.23732 0.14450 1.17438 0.81406 0.75237 0.54721 0.91437 0.93131 0.77223 0.04329 0.14933 0.24693 1.17438 0.81406 0.75237 0.54720 0.91438 0.93131 0.77223 0.04331 0.14929 0.24693 1.17444 0.81419 0.76933 0.48916 0.91361 0.91032 0.75295 0.16197 0.11567 0.22336 1.17444 0.81419 0.76933 0.48916 0.91360 0.91033 0.75295 0.16197 0.11568 0.22336 0.51288 0.27333 0.51288 0.27332 0.51042 0.26496 0.51093 0.26755 0.51042 0.26496 0.51392 0.25340 0.51392 0.25340 0.51654 0.24634 0.51654 0.24634 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.010051 -0.519399 0.500925 -0.668464 -0.345479 -0.345461 -0.325005 -0.325010 0.213791 0.213794 0.224616 0.221526 0.224617 0.232678 0.232678 0.237123 0.237122 0.00000 -1.27224427e+00 7.81079237e-05 -1.95850367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2337 0.0002 -0.4978 3.2718 -53.1947 -41.5497 -50.7931 0.0007 -0.1098 0.0008 -4.6822 6.9628 -2.2806 0.0007 -0.1098 0.0008 -15.1495 0.0002 -1.6435 11.8632 0.0033 -5.0557 2.6705 0.0004 -0.5836 0.0009 -1049.7571 -274.6644 -122.4406 0.0123 -2.6151 0.0022 -0.0012 2.9403 -0.0014 -193.5521 -190.1077 -74.2605 0.0025 5.7128 0.0023 0 -326.4391459 5.279E-9 7.084E-5 -3.4811004,5.1766435,-1.6955431,0.0005195,-0.0816162,0.0005743 C01 [X(C7H9N1)] -1.2722443 0.0000781 -0.1958504 @ 0.000077284 0.000000683 0.000060275 0.000206824 -0.000000014 -0.000301657 -0.000087954 0.000000450 0.000036044 -0.000136022 0.000000286 0.000230170 -0.000032213 0.000030847 0.000015560 -0.000031282 -0.000031178 0.000015774 -0.000031312 0.000043019 -0.000051230 -0.000031258 -0.000044075 -0.000053032 -0.000042124 -0.000038861 0.000025699 -0.000042087 0.000038627 0.000026045 -0.000003914 0.000013820 -0.000025780 0.000038568 -0.000000032 0.000008827 -0.000003953 -0.000013765 -0.000025868 0.000032997 -0.000021803 0.000002403 0.000032581 0.000021849 0.000002442 0.000027077 0.000004963 0.000016794 0.000026787 -0.000004817 0.000017535 98.08160000000001 AuxInfo=1/0/N:4,2,5,6,7,8,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:17N2CC3CC3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s5;s1s6;s2;s2;s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000010822 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H9N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 98.08160000000001 0 1 AuxInfo=1/0/N:4,2,5,6,7,8,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:17N2CC3CC3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s5;s1s6;s2;s2;s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19316.inp" -scrdir="/scratch/" chk=000010822-Freq.chk nprocshared=12 mem=21GB #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 000010822 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 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 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 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 (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| 0.000307 0.000072 0.002119 0.000889 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.243035e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 338.1264507226 98 228 98 29 29 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:4,2,5,6,7,8,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:17N2CC3CC3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s5;s1s6;s2;s2;s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.393493 0.000000 2.874216 1.519692 0.000000 5.156286 1.552822 2.547422 0.000000 2.450672 2.564674 1.418631 3.399803 0.000000 2.450672 2.564669 1.418631 3.399627 2.417687 0.000000 1.367166 3.853583 2.448334 4.621406 1.413052 2.760072 0.000000 1.367166 3.853580 2.448332 4.621280 2.760070 1.413052 2.325063 0.000000 4.889470 1.106563 2.161498 2.181359 2.714542 3.416217 4.101810 4.578409 0.000000 4.889476 1.106565 2.161502 2.181359 3.416160 2.714624 4.578373 4.101864 1.779132 0.000000 5.101122 2.204371 2.815475 1.104918 3.825647 3.212421 4.833997 4.383714 3.106365 2.544546 0.000000 6.223526 2.201325 3.504552 1.105100 4.357986 4.357857 5.649086 5.648989 2.517581 2.517589 1.790233 0.000000 5.101096 2.204368 2.815458 1.104917 3.212662 3.825409 4.383874 4.833806 2.544552 3.106363 1.784448 1.790234 0.000000 3.426388 2.792326 2.189250 3.498446 1.096349 3.424902 2.177134 3.855456 2.541396 3.769092 4.172339 4.305435 3.104484 0.000000 3.426386 2.792324 2.189253 3.498143 3.424904 1.096349 3.855457 2.177131 3.769193 2.541551 3.104018 4.305207 4.171969 4.354566 0.000000 2.090267 4.747407 3.447916 5.449343 2.186451 3.855966 1.096290 3.302011 4.829600 5.545142 5.739954 6.446313 5.049865 2.518197 4.950851 0.000000 2.090267 4.747403 3.447915 5.449157 3.855965 2.186450 3.302012 1.096291 5.545199 4.829678 5.049609 6.446167 5.739685 4.950850 2.518191 4.172544 0.000000 C7H9N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.08160000000001 AuxInfo=1/0/N:4,2,5,6,7,8,3,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.2/rA:17N2CC3CC3C3C3C3HHHHHHHHH/rB:;s2;s2;s3;s3;s1s5;s1s6;s2;s2;s4;s4;s4;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;; 4.6055874 1.4257687 1.1953180 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= 2211 NPrTT= 11221 LenC2= 2165 LenP2D= 8126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 1.75D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -326.309782667032 -326.355372612091 -0.045589945059 -326.433800722615 -0.078428110524 -326.433772566835 0.000028155780 -326.438852045259 -0.005079478425 -326.439157591231 -0.000305545972 -326.439181437761 -0.000023846530 -326.439182852073 -0.000001414311 -326.439145871991 0.000036980082 -326.439146052182 -0.000000180192 -326.439146041088 0.000000011094 -326.439146077622 -0.000000036534 -326.439146077723 -0.000000000101 -326.439146077894 -0.000000000171 -326.439146077899 -0.000000000005 -326.439146077903 -0.000000000003 -326.439146078 16 3.247355140046e+02 -1.433947016334e+03 4.446459055285e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12751725. IVT= 49324 IEndB= 49324 NGot= 2818572288 MDV= 2806754439 LenX= 2806754439 LenY= 2806744394 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572016 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12747098. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.71D-15 1.85D-09 XBig12= 1.67D+02 8.49D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.71D-15 1.85D-09 XBig12= 6.61D+01 1.92D+00. 51 vectors produced by pass 2 Test12= 3.71D-15 1.85D-09 XBig12= 5.48D-01 1.16D-01. 51 vectors produced by pass 3 Test12= 3.71D-15 1.85D-09 XBig12= 4.79D-04 3.65D-03. 29 vectors produced by pass 4 Test12= 3.71D-15 1.85D-09 XBig12= 6.09D-08 4.69D-05. 4 vectors produced by pass 5 Test12= 3.71D-15 1.85D-09 XBig12= 1.81D-12 1.89D-07. 1 vectors produced by pass 6 Test12= 3.71D-15 1.85D-09 XBig12= 3.14D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 238 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.576 0.000 84.367 -6.122 -0.001 46.653 176.749 0.000 170.351 -20.707 -0.003 71.016 (Enter /mnt/data/applications/G09/g09/l716.exe) PT268.600S 2017-04-16T23:38:47.000+02:00 -13.99500 -9.93439 -9.93438 -9.93240 -9.91436 -9.91434 -9.91137 -9.89556 -0.86041 -0.75290 -0.69013 -0.68212 -0.58739 -0.57034 -0.53456 -0.45385 -0.44254 -0.42069 -0.38913 -0.38604 -0.37988 -0.35688 -0.33487 -0.32515 -0.31439 -0.30213 -0.24643 -0.23878 -0.19898 -0.05794 -0.04883 0.07669 0.09059 0.09688 0.10169 0.13250 0.14082 0.14725 0.15464 0.15639 0.16561 0.16899 0.19112 0.20199 0.20671 0.23765 0.26036 0.26087 0.28092 0.28775 0.29201 0.32178 0.33101 0.33340 0.33475 0.35567 0.35666 0.39807 0.40399 0.40418 0.43392 0.43904 0.46343 0.48266 0.48480 0.54046 0.59036 0.60513 0.62213 0.63310 0.67441 0.67783 0.73617 0.84198 0.86612 0.89659 0.93163 0.95059 0.99432 1.00818 1.06900 1.07917 1.10499 1.10848 1.10895 1.15887 1.24885 1.34010 1.34592 1.48039 22.31960 22.50583 22.53101 22.59338 22.64358 22.65920 22.71906 31.51096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N C C C C C C C H H H H H H H H H -0.010054 -0.519398 0.500922 -0.668461 -0.345481 -0.345464 -0.325003 -0.325007 0.213791 0.213794 0.224615 0.221525 0.224617 0.232679 0.232679 0.237123 0.237122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 N C C C C C C C -0.010054 -0.091813 0.500922 0.002296 -0.112802 -0.112785 -0.087880 -0.087885 0.00000 1.27146000e+00 -5.40434042e-05 -2.00830308e-01 9.75757435e+01 1.87743134e-04 8.43668102e+01 -6.12188579e+00 -1.00791428e-03 4.66526871e+01 -5.6027 -0.0010 -0.0006 -0.0005 15.2918 25.1140 49.5833 132.6776 215.4263 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.4143 132.6542 215.4153 300.7980 347.0498 369.3866 492.1121 568.6039 663.3122 752.2335 769.0524 790.7327 825.2088 886.5274 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