Gaussian 09 GINC-KIMIK2197 CBGUSER 000010425 EM64L-G09RevD.01 17-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 86.07090000000001 1 1 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.3,5.3,7.4/rA:21N4CCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21193.inp" -scrdir="/scratch/" chk=000010425.chk nprocshared=24 mem=100GB #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 000010425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 7 19 20 21 1.5219 1.522 1.5219 1.5219 1.4933 1.0971 1.0967 1.0941 1.0948 1.093 1.0941 1.0941 1.0941 1.0941 1.0935 1.0946 1.3375 1.0864 1.0846 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 7 6 6 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 4 5 4 5 5 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 7 19 19 20 21 21 109.4745 109.4613 109.4795 109.4747 109.4687 109.4687 112.8473 107.1088 107.3902 111.716 109.7108 107.844 108.705 108.0217 109.9126 109.9667 111.1588 109.0201 108.4812 108.5787 108.4387 110.3464 110.5352 110.394 108.5876 109.734 108.0892 110.8993 110.0786 109.4009 123.9107 118.3508 117.6301 120.4521 121.5463 118.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 8 8 9 9 2 2 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 8 9 6 8 9 6 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 7 19 7 19 7 19 20 21 20 21 59.9976 -176.65 -61.0316 179.9977 -56.6498 58.9685 -60.0064 63.346 178.9644 53.3632 172.6557 -68.5047 -66.6287 52.6638 171.5033 173.3738 -67.3337 51.5058 59.9535 179.894 -60.133 179.9536 -60.1059 59.8671 -60.0489 59.8916 179.8646 -55.8335 65.5308 -175.2322 -175.8411 -54.4768 64.7603 64.1578 -174.4779 -55.2409 118.7088 -65.1735 -2.05 174.0677 -121.5913 54.5264 178.105 -2.0303 1.9614 -178.1739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2460 LenP2D= 9107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.92D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00240 0.00311 0.00363 0.00493 0.01758 0.02910 0.03006 0.04310 0.04711 0.05164 0.05258 0.05532 0.05745 0.05765 0.05771 0.05804 0.05814 0.05833 0.08764 0.12830 0.14428 0.14866 0.15222 0.15929 0.15988 0.16000 0.16000 0.16000 0.16000 0.16010 0.16040 0.16084 0.16234 0.16557 0.19920 0.23238 0.28211 0.30194 0.31226 0.31299 0.33901 0.34052 0.34091 0.34268 0.34339 0.34340 0.34343 0.34350 0.34369 0.34448 0.34511 0.35142 0.35424 0.35487 0.36677 0.60152 RFO step: Lambda=-8.40198862D-08. 1 2 0.00109846 0.00000077 0.00000060 0.00000003 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 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.97087 2.88521 2.88649 2.88390 2.84820 2.08476 2.08823 2.08040 2.08048 2.07677 2.07980 2.08016 2.08003 2.08047 2.07754 2.08023 2.56498 2.07384 2.06897 2.07385 1.92494 1.88725 1.91950 1.90765 1.91249 1.91178 1.99246 1.84279 1.83198 1.94430 1.94547 1.89985 1.90548 1.89922 1.90880 1.91609 1.92058 1.91348 1.90501 1.90648 1.90550 1.91516 1.91611 1.91546 1.90342 1.90253 1.90091 1.91551 1.91702 1.92418 2.14623 2.04855 2.08439 2.11527 2.13496 2.03265 0.98338 3.12494 -1.15201 3.06841 -1.07321 0.93302 -1.12790 1.01366 3.01989 0.94747 3.03852 -1.15481 -1.12515 0.96590 3.05575 3.06293 -1.12920 0.96065 0.99401 3.08799 -1.10054 3.08992 -1.09928 0.99537 -1.09772 0.99626 3.09091 -1.09382 0.99727 3.09740 3.07063 -1.12146 0.97866 0.97805 3.06914 -1.11392 1.95792 -1.28052 -0.12730 2.91744 -2.25323 0.79151 3.06850 -0.04574 0.02565 -3.08859 -0.00013 0.00002 0.00006 -0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00005 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 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 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00018 0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00004 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00009 -0.00006 0.00002 -0.00008 0.00005 0.00011 0.00006 0.00001 -0.00012 -0.00012 -0.00002 0.00001 0.00002 -0.00002 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00008 -0.00002 0.00009 -0.00002 -0.00012 0.00020 -0.00007 -0.00012 -0.00008 -0.00002 0.00009 0.00010 0.00023 0.00018 0.00005 0.00018 0.00012 0.00002 0.00015 0.00009 0.00007 0.00003 0.00000 0.00007 0.00004 0.00001 0.00019 0.00016 0.00013 0.00047 0.00048 0.00049 0.00046 0.00046 0.00048 0.00040 0.00040 0.00042 0.00051 0.00066 0.00055 0.00043 0.00058 0.00047 0.00054 0.00069 0.00058 0.00009 0.00015 -0.00011 -0.00005 0.00012 0.00018 0.00002 0.00016 -0.00005 0.00009 -0.00027 0.00005 0.00014 -0.00005 0.00002 0.00007 0.00007 0.00005 0.00000 0.00003 0.00004 0.00003 0.00005 0.00003 0.00004 0.00005 0.00000 0.00012 0.00006 0.00006 -0.00010 0.00009 0.00006 0.00004 -0.00007 -0.00002 -0.00009 -0.00006 0.00011 0.00010 -0.00006 0.00000 -0.00001 -0.00002 -0.00009 0.00004 0.00001 0.00007 0.00007 -0.00002 0.00005 -0.00002 -0.00007 -0.00002 0.00001 -0.00011 -0.00002 -0.00001 0.00004 0.00009 0.00017 -0.00015 -0.00001 -0.00021 0.00007 0.00015 -0.00001 0.00002 0.00005 0.00004 0.00008 0.00010 0.00011 0.00014 0.00016 0.00109 0.00112 0.00114 0.00101 0.00104 0.00106 0.00105 0.00108 0.00110 0.00111 0.00113 0.00112 0.00107 0.00109 0.00108 0.00100 0.00101 0.00101 0.00004 -0.00003 0.00000 0.00017 0.00009 0.00012 0.00017 0.00010 0.00013 -0.00200 -0.00184 -0.00194 -0.00178 -0.00196 -0.00180 0.00045 -0.00031 0.00030 -0.00046 -0.00046 0.00009 0.00015 -0.00002 0.00002 0.00007 0.00008 0.00004 0.00002 0.00002 0.00004 0.00002 0.00004 0.00001 0.00001 0.00008 0.00003 0.00015 0.00005 0.00006 -0.00009 0.00011 0.00015 -0.00001 -0.00005 -0.00010 -0.00004 0.00006 0.00017 0.00012 -0.00018 -0.00012 -0.00003 -0.00001 -0.00007 0.00001 0.00007 0.00002 0.00006 -0.00001 0.00005 -0.00001 -0.00007 -0.00001 -0.00001 -0.00003 -0.00004 0.00008 0.00003 -0.00003 0.00037 -0.00022 -0.00013 -0.00029 0.00005 0.00025 0.00010 0.00026 0.00022 0.00009 0.00026 0.00022 0.00013 0.00029 0.00025 0.00115 0.00115 0.00113 0.00108 0.00108 0.00106 0.00125 0.00124 0.00123 0.00159 0.00160 0.00161 0.00154 0.00155 0.00156 0.00140 0.00142 0.00142 0.00055 0.00063 0.00055 0.00060 0.00067 0.00060 0.00071 0.00079 0.00071 -0.00191 -0.00169 -0.00204 -0.00183 -0.00184 -0.00163 0.00047 -0.00015 0.00025 -0.00037 2.97041 2.88530 2.88664 2.88387 2.84822 2.08483 2.08832 2.08043 2.08050 2.07680 2.07984 2.08018 2.08008 2.08048 2.07755 2.08031 2.56501 2.07398 2.06902 2.07390 1.92485 1.88736 1.91965 1.90763 1.91244 1.91168 1.99242 1.84285 1.83215 1.94441 1.94529 1.89972 1.90545 1.89922 1.90873 1.91610 1.92065 1.91351 1.90507 1.90648 1.90554 1.91514 1.91604 1.91545 1.90342 1.90249 1.90087 1.91559 1.91705 1.92415 2.14660 2.04833 2.08426 2.11498 2.13501 2.03290 0.98348 3.12520 -1.15179 3.06851 -1.07295 0.93324 -1.12777 1.01395 3.02014 0.94863 3.03967 -1.15368 -1.12406 0.96698 3.05681 3.06418 -1.12796 0.96187 0.99560 3.08960 -1.09893 3.09146 -1.09773 0.99693 -1.09632 0.99768 3.09233 -1.09327 0.99790 3.09795 3.07123 -1.12079 0.97926 0.97876 3.06993 -1.11321 1.95601 -1.28221 -0.12935 2.91562 -2.25508 0.78989 3.06897 -0.04590 0.02591 -3.08896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000019 0.004511 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777033e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 2 3 4 5 6 8 9 10 11 12 13 14 15 16 17 18 7 19 20 21 1.5721 1.5268 1.5275 1.5261 1.5072 1.1032 1.105 1.1009 1.1009 1.099 1.1006 1.1008 1.1007 1.1009 1.0994 1.1008 1.3573 1.0974 1.0949 1.0974 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 1 6 6 8 1 1 1 10 10 11 1 1 1 13 13 14 1 1 1 16 16 17 2 2 7 6 6 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 3 4 5 4 5 5 6 8 9 8 9 9 10 11 12 11 12 12 13 14 15 14 15 15 16 17 18 17 18 18 7 19 19 20 21 21 110.2907 108.1317 109.9793 109.3002 109.5777 109.5369 114.1595 105.5841 104.9647 111.4001 111.467 108.8532 109.1758 108.8175 109.3659 109.7838 110.0411 109.6345 109.149 109.2334 109.1769 109.7305 109.785 109.748 109.0581 109.0067 108.9144 109.7507 109.8372 110.2474 122.97 117.3735 119.4266 121.196 122.3243 116.4624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 8 8 9 9 2 2 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 8 9 6 8 9 6 8 9 10 11 12 10 11 12 10 11 12 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 7 19 7 19 7 19 20 21 20 56.3436 179.0461 -66.0055 175.8071 -61.4904 53.458 -64.6238 58.0787 173.0271 54.2863 174.0944 -66.1659 -64.4661 55.342 175.0817 175.4932 -64.6987 55.041 56.9526 176.9291 -63.0563 177.0393 -62.9843 57.0303 -62.895 57.0815 177.0961 -62.6713 57.1396 177.4678 175.934 -64.2551 56.0732 56.038 175.8489 -63.8229 112.1807 -73.3682 -7.2939 167.1572 -129.1008 45.3503 175.812 -2.6209 1.4698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.3,5.3,7.4/rA:21N4CCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.521934 0.000000 1.521976 2.485393 0.000000 1.521859 2.485093 2.485333 0.000000 1.521929 2.485430 2.485299 2.485204 0.000000 2.512195 1.493306 2.964059 3.835075 2.964220 0.000000 3.564549 2.499469 4.207493 4.824327 3.586822 1.337476 0.000000 2.121884 1.097120 3.419778 2.652315 2.709472 2.155464 2.647254 0.000000 2.125265 1.096700 2.693627 2.675861 3.422473 2.130123 3.210526 1.773081 0.000000 2.140409 2.650204 1.094051 2.760117 3.428065 3.214750 4.546760 3.641796 2.393621 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4.304409 5.967561 6.656164 6.236348 4.714399 3.719138 5.467660 2.463796 0.000000 3.837981 2.785275 4.785621 4.914946 3.661408 2.153992 1.097432 2.464656 3.641766 5.223975 5.674662 4.511187 4.704137 5.738587 5.421871 3.465105 3.188632 4.730415 3.116221 1.863835 0.000000 4.1240202 1.6117745 1.5793467 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= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 2485 NPrTT= 12124 LenC2= 2453 LenP2D= 9055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.15D-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= 21 MxSgA2= 21. 1 Closed 1 0 1 -290.952282931115 -290.987217697406 -0.034934766291 -291.094380755704 -0.107163058299 -291.102008591475 -0.007627835771 -291.104628965541 -0.002620374066 -291.105409552805 -0.000780587264 -291.105420668229 -0.000011115424 -291.105406042449 0.000014625780 -291.105406184677 -0.000000142228 -291.105406172684 0.000000011994 -291.105406206459 -0.000000033775 -291.105406210507 -0.000000004048 -291.105406210574 -0.000000000067 -291.105406210581 -0.000000000008 -291.105406211 14 2.898177131427e+02 -1.333286710452e+03 4.176446238455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12770071. IVT= 50344 IEndB= 50344 NGot= 13421772800 MDV= 13409953931 LenX= 13409953931 LenY= 13409943886 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. -1.12781992e+00 1.02317706e-01 -6.82401753e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004941701 0.000471182 -0.007963824 0.008763007 -0.002058508 0.008702520 -0.005313862 0.002586925 -0.000855335 0.003268936 -0.001147511 -0.002221437 -0.005144554 -0.000747687 -0.000971917 -0.004726054 -0.006514686 -0.003005233 0.008309059 0.007876277 -0.000724720 0.001382066 0.003603983 0.001619300 -0.004384912 -0.004333672 0.003686198 0.000157115 -0.004229743 0.001238814 -0.003821032 -0.000939248 -0.002281173 0.002866054 -0.001259095 -0.001228184 -0.000612443 0.003085421 0.003206006 -0.004229106 0.000801081 -0.000746495 -0.001833910 -0.002516415 0.003475092 0.001788133 0.003880188 0.000806051 0.003941551 0.000222321 -0.000364665 -0.003667857 0.001875222 -0.002180095 -0.001946095 -0.007912723 -0.002377846 0.007000256 -0.000337810 -0.001864829 0.003145348 0.007594496 0.004051770 0.008763007 0.003938765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -291.108766080057 -291.108775411704 -0.000009331647 -291.108775363974 0.000000047729 -291.108775461457 -0.000000097483 -291.108775472412 -0.000000010954 -291.108775473353 -0.000000000942 -291.108775473443 -0.000000000090 -291.108775473452 -0.000000000009 -291.108775473 8 2.895030256246e+02 -1.325484048962e+03 4.140056499498e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12769197. IVT= 50344 IEndB= 50344 NGot= 13421772800 MDV= 13409953931 LenX= 13409953931 LenY= 13409943886 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.294382 -10.119513 -10.109979 -10.108441 -10.105636 -10.066486 -10.054321 -1.092716 -0.886412 -0.844685 -0.842800 -0.807621 -0.733971 -0.670537 -0.637968 -0.635050 -0.620671 -0.580076 -0.559222 -0.545284 -0.531265 -0.524333 -0.523211 -0.521851 -0.519833 -0.499283 -0.466022 -0.395801 -0.201651 -0.131097 -0.093370 -0.089297 -0.086783 -0.083309 -0.050396 -0.039880 -0.038759 -0.024377 -0.022023 -0.019291 -0.011572 0.001374 0.014665 0.019119 0.039869 0.056761 0.057702 0.093234 0.099630 0.103399 0.118701 0.133827 0.138070 0.144290 0.148629 0.153601 0.172314 0.192849 0.199425 0.202226 0.230135 0.239133 0.277179 0.287734 0.323222 0.405634 0.415248 0.458037 0.485882 0.539247 0.602158 0.662907 0.732338 0.756973 0.768976 0.786203 0.825916 0.870430 0.877689 0.924907 0.945258 0.956913 0.978832 0.986070 1.009091 1.037452 1.078069 1.088689 1.100968 1.210851 1.353641 22.240609 22.333050 22.401996 22.409083 22.427348 22.529316 31.266018 22.050382 15.957446 15.956057 15.956102 15.956013 15.956331 15.956359 1.787713 1.498494 1.427083 1.429282 1.526092 1.528674 1.304795 1.173605 1.198282 1.241424 1.044027 1.056817 1.111571 1.228629 1.260836 1.178207 1.166343 1.194447 1.278628 1.182646 1.145228 1.450739 1.571926 1.704738 1.680113 1.640426 1.610355 1.145264 1.066823 1.123090 1.089520 1.135913 0.966316 1.251919 1.279873 1.240803 1.421374 1.342440 1.526627 1.553408 1.088984 1.192486 1.309044 1.386594 1.517955 1.606386 1.787720 1.139588 1.321592 1.570410 1.419274 1.290329 1.407260 1.770628 1.409419 1.528510 1.661429 1.603382 2.712475 1.928757 2.243881 2.270990 2.357181 2.540602 2.818932 3.012314 3.079598 3.056218 2.992823 2.982234 2.695748 2.743899 2.622252 2.612148 2.590812 2.581462 2.575445 2.621428 2.625237 2.550672 2.574721 2.632021 2.931217 4.237122 57.394670 57.382214 57.397761 57.398208 57.398395 57.394917 80.070349 2.895030256246D+02 PT1587.600S 2017-04-17T01:14:39.000+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 21 N C C C C C C H H H H H H H H H H H H H H -0.091837 -0.454460 -0.559324 -0.536373 -0.543777 -0.064264 -0.529479 0.275764 0.286822 0.275227 0.267444 0.277959 0.269248 0.267828 0.271008 0.267103 0.288020 0.261771 0.263910 0.263342 0.244071 1.00000 -10.06649 -10.05432 -1.09272 -0.88641 -0.84468 -0.84280 -0.80762 -0.73397 -0.67054 -0.63797 -0.63505 -0.62067 -0.58008 -0.55922 -0.54528 -0.53127 -0.52433 -0.52321 -0.52185 -0.51983 -0.49928 -0.46602 -0.39580 -0.20165 -0.13110 -0.09337 -0.08930 -0.08678 -0.08331 -0.05040 -0.03988 -0.03876 -0.02438 -0.02202 -0.01929 -0.01157 0.00137 0.01466 0.01912 0.03987 0.05676 0.05770 0.09323 0.09963 0.10340 0.11870 0.13383 0.13807 0.14429 0.14863 0.15360 0.17231 0.19285 0.19942 0.20223 0.23014 0.23913 0.27718 0.28773 0.32322 0.40563 0.41525 0.45804 0.48588 0.53925 0.60216 0.66291 0.73234 0.75697 0.76898 0.78620 0.82592 0.87043 0.87769 0.92491 0.94526 0.95691 0.97883 0.98607 1.00909 1.03745 1.07807 1.08869 1.10097 1.21085 1.35364 22.24061 22.33305 22.40200 22.40908 22.42735 22.52932 31.26602 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.29438 -10.11951 -10.10998 -10.10844 -10.10564 -10.06649 -10.05432 -1.09272 -0.88641 -0.84468 -0.84280 -0.80762 -0.73397 -0.67054 -0.63797 -0.63505 -0.62067 -0.58008 -0.55922 -0.54528 -0.53127 -0.52433 -0.52321 -0.52185 -0.51983 -0.49928 -0.46602 -0.39580 -0.20165 -0.13110 -0.09337 -0.08930 -0.08678 -0.08331 -0.05040 -0.03988 -0.03876 -0.02438 -0.02202 -0.01929 -0.01157 0.00137 0.01466 0.01912 0.03987 0.05676 0.05770 0.09323 0.09963 0.10340 0.11870 0.13383 0.13807 0.14429 0.14863 0.15360 0.17231 0.19285 0.19942 0.20223 0.23014 0.23913 0.27718 0.28773 0.32322 0.40563 0.41525 0.45804 0.48588 0.53925 0.60216 0.66291 0.73234 0.75697 0.76898 0.78620 0.82592 0.87043 0.87769 0.92491 0.94526 0.95691 0.97883 0.98607 1.00909 1.03745 1.07807 1.08869 1.10097 1.21085 1.35364 22.24061 22.33305 22.40200 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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 H 1S 2S 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 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 H 1S|2S|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|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15950 0.83083 0.83457 0.76102 0.99220 0.99164 0.99172 0.19623 0.16722 0.17836 1.17441 0.81406 0.74045 0.67257 0.78191 0.97388 0.85371 0.04933 0.26602 0.09966 1.17429 0.81424 0.73825 0.70969 0.97716 0.80062 0.89528 0.20262 0.09237 0.15598 1.17430 0.81422 0.73904 0.70399 0.81532 0.98042 0.87418 0.10275 0.20259 0.13610 1.17430 0.81422 0.73817 0.70893 0.98738 0.79485 0.88987 0.20615 0.08542 0.14733 1.17441 0.81421 0.75475 0.45175 0.87003 0.92182 0.80997 -0.00173 0.07754 0.19062 1.17452 0.81419 0.76666 0.61647 0.91462 0.90358 0.76429 0.15575 0.17530 0.22745 0.51043 0.22002 0.50888 0.21065 0.50732 0.22122 0.50662 0.22538 0.50755 0.21032 0.50705 0.22374 0.50621 0.22451 0.50687 0.22326 0.50725 0.22984 0.50490 0.20970 0.50670 0.22814 0.51223 0.22560 0.50788 0.23059 0.50989 0.25168 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C H H H H H H H H H H H H H H -0.103287 -0.425995 -0.560497 -0.542924 -0.546629 -0.063372 -0.512840 0.269546 0.280465 0.271459 0.268002 0.282127 0.269211 0.269279 0.269876 0.262905 0.285397 0.265155 0.262162 0.261528 0.238430 1.00000 -1.05985709e+00 1.13327387e-01 -5.83072329e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6939 0.2880 -0.1482 2.7133 -28.1428 -36.1990 -38.3380 0.8423 -1.2183 1.1080 6.0838 -1.9724 -4.1114 0.8423 -1.2183 1.1080 7.8996 -0.7936 2.0298 -0.8070 3.5847 -4.8447 -5.9009 0.0029 0.0890 2.5208 -612.1011 -210.3202 -204.8592 7.4643 -19.1360 3.8356 1.2054 2.2913 -1.0775 -151.5303 -149.3845 -64.8443 6.8446 2.0341 0.2910 0 -291.1087755 5.529E-9 3.196E-5 4.5231606,-1.466438,-3.0567226,0.6262348,-0.9057471,0.8237345 C01 [X(C6H14N1)] -0.9117998 0.0976818 -0.0277763 @ 0.000148223 0.000018299 0.000036844 -0.000111403 0.000000230 -0.000092223 -0.000007149 -0.000012834 -0.000028743 -0.000024431 0.000011844 0.000000362 -0.000017238 -0.000008018 -0.000009232 0.000008944 0.000048497 0.000010970 -0.000000683 0.000012632 0.000042012 -0.000008141 0.000024712 0.000027276 -0.000009943 -0.000026550 0.000019327 0.000000926 -0.000014559 0.000017360 0.000005451 0.000003011 -0.000007123 0.000034509 -0.000004535 0.000001770 -0.000014242 0.000016959 0.000003905 -0.000013793 -0.000003633 -0.000022602 -0.000011127 -0.000006394 0.000013111 0.000009337 0.000007553 0.000000478 0.000029923 -0.000010850 -0.000000247 -0.000015015 -0.000009790 -0.000015616 -0.000002170 -0.000054807 0.000003256 0.000010158 -0.000026769 -0.000008971 -0.000012137 0.000035003 0.000008087 86.07090000000001 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.3,5.3,7.4/rA:21N4CCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2201 CBGUSER 000010425 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H14N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 86.07090000000001 1 1 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.3,5.3,7.4/rA:21N4CCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-120461.inp" -scrdir="/scratch/" chk=000010425-Freq.chk nprocshared=24 mem=100GB #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 000010425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000343 0.000092 0.029606 0.009729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.998441e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 330.8665923853 98 224 98 28 28 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.3,5.3,7.4/rA:21N4CCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.572116 0.000000 1.526787 2.543106 0.000000 1.527463 2.509840 2.491151 0.000000 1.526093 2.537720 2.494303 2.494228 0.000000 2.585105 1.507202 3.024727 3.883139 3.099033 0.000000 3.596610 2.518057 4.226189 4.863919 3.638142 1.357329 0.000000 2.149533 1.103206 3.460242 2.693968 2.699315 2.168439 2.654314 0.000000 2.142400 1.105046 2.764870 2.616007 3.449000 2.170677 3.294751 1.796129 0.000000 2.155750 2.718053 1.100898 2.755876 3.447977 3.258331 4.589115 3.718665 2.487466 0.000000 2.151168 3.493994 1.100942 2.674357 2.756885 4.065302 5.190615 4.279124 3.718065 1.801256 0.000000 2.156763 2.819526 1.098980 3.445675 2.684474 2.718230 3.797578 3.781417 3.225169 1.802487 1.798038 0.000000 2.155763 2.696766 3.446260 1.100582 2.746132 4.138383 4.892790 2.413157 2.899627 3.736597 3.701183 4.283601 0.000000 2.156988 3.474871 2.744209 1.100771 2.699270 4.720252 5.683164 3.682186 3.648865 3.158319 2.463281 3.718189 1.800268 0.000000 2.156214 2.749837 2.693765 1.100706 3.448615 4.133505 5.257715 3.091060 2.387784 2.497082 2.962694 3.723913 1.800818 1.800563 0.000000 2.153658 2.779175 3.447456 2.687761 1.100938 3.491711 3.768127 2.479124 3.716935 4.282468 3.730018 3.715723 2.476421 2.980352 3.712778 0.000000 2.151845 2.731216 2.755068 3.445751 1.099387 2.706844 3.026852 3.007405 3.745707 3.727808 3.175103 2.486148 3.722187 3.724949 4.280979 1.799650 0.000000 2.151710 3.492637 2.686141 2.750270 1.100808 4.077812 4.672825 3.715133 4.272115 3.716822 2.487791 2.953948 3.150131 2.493443 3.732006 1.801769 1.805015 0.000000 3.042573 2.235403 2.921394 4.367266 3.720514 1.097426 2.123761 3.128201 2.537061 2.962110 3.982025 2.409774 4.835519 5.128328 4.450067 4.331280 3.260579 4.544515 0.000000 4.529702 3.517272 4.927870 5.875602 4.503225 2.140214 1.094851 3.742158 4.197382 5.264816 5.886050 4.304408 5.967561 6.656163 6.236348 4.714399 3.719137 5.467660 2.463795 0.000000 3.837981 2.785275 4.785621 4.914945 3.661409 2.153993 1.097432 2.464656 3.641766 5.223976 5.674663 4.511187 4.704137 5.738587 5.421871 3.465105 3.188632 4.730415 3.116221 1.863835 0.000000 C6H14N(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:7,3,4,5,6,2,1/E:(2,3,4)/CRV:1.3,5.3,7.4/rA:21N4CCCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s6;s2;s2;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;; 4.1240192 1.6117746 1.5793468 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= 2485 NPrTT= 12124 LenC2= 2453 LenP2D= 9055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.15D-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= 21 MxSgA2= 21. 1 Closed 1 0 1 -290.960522897163 -290.987954141174 -0.027431244011 -291.096748789790 -0.108794648616 -291.105065331840 -0.008316542050 -291.107752985665 -0.002687653825 -291.108761652144 -0.001008666479 -291.108774994363 -0.000013342219 -291.108765489944 0.000009504419 -291.108765705901 -0.000000215958 -291.108765714646 -0.000000008745 -291.108765740954 -0.000000026308 -291.108765741202 -0.000000000248 -291.108765741297 -0.000000000095 -291.108765741305 -0.000000000008 -291.108765741309 -0.000000000004 -291.108765741 15 2.895030946381e+02 -1.325484257108e+03 4.140058043429e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12769365. IVT= 50512 IEndB= 50512 NGot= 13421772800 MDV= 13409953763 LenX= 13409953763 LenY= 13409943718 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 13421772488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12769135. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.97D-15 1.52D-09 XBig12= 9.66D+01 7.18D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.97D-15 1.52D-09 XBig12= 1.38D+01 1.06D+00. 63 vectors produced by pass 2 Test12= 2.97D-15 1.52D-09 XBig12= 3.87D-02 3.01D-02. 63 vectors produced by pass 3 Test12= 2.97D-15 1.52D-09 XBig12= 3.15D-06 2.72D-04. 15 vectors produced by pass 4 Test12= 2.97D-15 1.52D-09 XBig12= 1.68D-10 2.02D-06. 3 vectors produced by pass 5 Test12= 2.97D-15 1.52D-09 XBig12= 3.15D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 270 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 68.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.822 -5.492 63.841 4.039 0.215 56.889 130.854 -17.941 106.416 9.325 -1.397 88.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT255.300S 2017-04-17T01:14:54.000+02:00 -14.29438 -10.11951 -10.10998 -10.10844 -10.10562 -10.06648 -10.05432 -1.09271 -0.88641 -0.84469 -0.84279 -0.80762 -0.73397 -0.67054 -0.63796 -0.63504 -0.62067 -0.58007 -0.55921 -0.54528 -0.53127 -0.52433 -0.52321 -0.52185 -0.51983 -0.49928 -0.46602 -0.39580 -0.20166 -0.13109 -0.09338 -0.08930 -0.08679 -0.08331 -0.05039 -0.03986 -0.03876 -0.02436 -0.02202 -0.01926 -0.01156 0.00138 0.01467 0.01912 0.03986 0.05676 0.05770 0.09323 0.09963 0.10343 0.11871 0.13382 0.13808 0.14429 0.14863 0.15361 0.17232 0.19285 0.19943 0.20223 0.23014 0.23913 0.27718 0.28775 0.32318 0.40565 0.41524 0.45799 0.48585 0.53926 0.60213 0.66291 0.73234 0.75698 0.76900 0.78621 0.82593 0.87044 0.87770 0.92491 0.94526 0.95691 0.97883 0.98607 1.00910 1.03746 1.07805 1.08869 1.10096 1.21085 1.35362 22.24061 22.33305 22.40200 22.40908 22.42734 22.52931 31.26601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N C C C C C C H H H H H H H H H H H H H H -0.103564 -0.425807 -0.560346 -0.543040 -0.546346 -0.063465 -0.512779 0.269497 0.280482 0.271437 0.267968 0.282139 0.269239 0.269298 0.269924 0.262817 0.285359 0.265095 0.262178 0.261497 0.238418 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 N C C C C C C -0.103564 0.124172 0.261197 0.265421 0.266925 0.198713 -0.012865 1.00000 -9.11309361e-01 -8.72342722e-02 6.11105929e-02 8.38224184e+01 -5.49187794e+00 6.38411086e+01 4.03945626e+00 2.14887375e-01 5.68890689e+01 -24.4367 -0.0006 -0.0005 0.0002 5.4834 16.3158 66.2935 100.9001 191.8352 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.1396 100.8569 191.8336 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