Gaussian 09 GINC-KIMIK2123 CBGUSER 000035161 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.1164 0 1 AuxInfo=1/0/N:6,7,11,12,5,4,9,10,8,3,1,2/E:(1,2)(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:27N2N2N2CCCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6838.inp" -scrdir="/scratch/" chk=000035161.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035161 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 10 11 11 11 12 12 12 8 9 8 10 9 10 5 6 7 13 8 14 15 16 17 18 19 20 21 11 12 22 23 24 25 26 27 1.3345 1.3429 1.3346 1.3428 1.3427 1.3428 1.5413 1.5309 1.5308 1.0969 1.5093 1.0975 1.0977 1.0947 1.095 1.0957 1.0958 1.0946 1.0951 1.4908 1.4909 1.0945 1.0946 1.094 1.0945 1.094 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 9 5 5 5 6 6 7 4 4 4 8 8 14 4 4 4 16 16 17 4 4 4 19 19 20 1 1 2 1 1 3 2 2 3 9 9 9 22 22 23 10 10 10 25 25 26 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 10 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 5 5 3 11 11 3 12 12 22 23 24 23 24 24 25 26 27 26 27 27 112.6627 112.6579 113.3707 112.0207 109.7824 108.0144 109.6633 108.7508 108.5269 113.8524 109.9218 109.0807 109.1491 108.534 105.9969 112.489 110.8686 110.0792 108.5106 107.153 107.5481 110.0381 112.493 111.1062 107.12 107.4252 108.4499 128.0478 115.9781 115.9741 126.6274 116.682 116.6905 126.6333 116.6822 116.6845 110.6743 110.933 109.7401 108.0336 108.73 108.6666 110.5921 109.7391 110.9973 108.7589 108.0463 108.6444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 9 9 8 8 10 10 8 8 10 10 9 9 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 14 14 15 15 1 1 1 3 3 3 2 2 2 3 3 3 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 8 8 9 9 8 8 10 10 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 2 5 3 11 1 5 3 12 1 11 2 12 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 22 23 24 22 23 24 25 26 27 25 26 27 0.0248 -179.9917 -0.0098 179.9853 -0.0364 179.9802 0.0355 -179.9725 0.0096 -179.9855 -0.0238 179.9842 -56.2755 -179.0773 65.1035 65.8115 -56.9903 -172.8095 -176.021 61.1772 -54.642 68.1126 -53.5935 -172.4692 -54.0424 -175.7485 65.3759 -172.5739 65.7201 -53.1556 171.9937 -68.655 53.1475 -64.5258 54.8256 176.6281 54.1443 173.4956 -64.7019 -89.9936 89.9919 33.2302 -146.7843 148.3239 -31.6906 34.0724 153.9805 -85.9309 -145.932 -26.0239 94.0647 -36.4939 83.4928 -156.406 143.4989 -96.5144 23.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5011 LenP2D= 17265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.23D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00038 0.00311 0.00333 0.00540 0.00826 0.01998 0.02315 0.02407 0.02465 0.02547 0.03059 0.03866 0.04294 0.04460 0.04920 0.05306 0.05427 0.05468 0.05510 0.05583 0.07286 0.07303 0.07551 0.07661 0.08764 0.12864 0.15500 0.15920 0.15990 0.15995 0.16002 0.16008 0.16020 0.16044 0.16104 0.16135 0.16371 0.16592 0.17329 0.18439 0.22028 0.23390 0.24772 0.25000 0.25039 0.25220 0.25840 0.27281 0.29399 0.30319 0.32063 0.33357 0.33660 0.33950 0.34055 0.34156 0.34196 0.34215 0.34227 0.34250 0.34278 0.34296 0.34305 0.34356 0.34373 0.34481 0.34883 0.37597 0.51963 0.52276 0.55713 0.56522 0.57741 0.58822 RFO step: Lambda=-2.78939780D-08. 1 2 0.00065994 0.00000029 0.00000028 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.59630 2.59136 2.59603 2.59148 2.59495 2.59479 2.96880 2.92159 2.92144 2.09804 2.84709 2.08745 2.08743 2.08829 2.08827 2.09001 2.09010 2.08812 2.08837 2.84260 2.84264 2.08540 2.07821 2.08988 2.08718 2.08833 2.07795 2.02529 2.02523 2.01823 1.95909 1.95905 1.82958 1.94540 1.88177 1.88186 1.99352 1.89116 1.89134 1.88908 1.88845 1.90927 1.94346 1.94558 1.92454 1.87352 1.88348 1.89096 1.92464 1.94343 1.94546 1.88407 1.89047 1.87349 2.16032 2.06150 2.06134 2.16860 2.05379 2.06074 2.16870 2.05316 2.06132 1.92581 1.92506 1.91940 1.92614 1.86288 1.90349 1.92381 1.92190 1.92464 1.86105 1.91897 1.91249 -0.00487 3.12977 0.00205 3.13254 0.00540 -3.12925 -0.00317 -3.14055 -0.00005 -3.13051 0.00065 3.13801 -1.09770 3.07858 1.00852 1.10966 -0.99724 -3.06730 -3.13557 1.04071 -1.02935 1.15707 -0.93473 -3.03582 -1.05764 3.13375 1.03266 -3.11979 1.07160 -1.02949 3.04741 -1.14470 0.94695 -1.02104 1.07003 -3.12150 1.04105 3.13213 -1.05941 -1.56421 1.57084 0.54385 -2.60429 2.61115 -0.53699 0.85664 2.98926 -1.19383 -2.29535 -0.16273 1.93736 -0.97654 1.07199 -3.09855 2.16900 -2.06566 0.04699 0.00005 -0.00004 -0.00003 0.00004 0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00010 -0.00004 -0.00002 -0.00001 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00003 0.00003 0.00004 -0.00003 -0.00005 -0.00002 0.00000 0.00008 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00004 0.00000 0.00002 -0.00005 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00003 0.00004 -0.00005 0.00004 -0.00003 0.00000 0.00000 0.00006 -0.00007 -0.00012 -0.00005 0.00015 -0.00019 0.00005 -0.00002 -0.00001 0.00022 -0.00010 0.00023 0.00003 -0.00020 -0.00062 -0.00057 -0.00055 -0.00062 -0.00057 -0.00055 -0.00062 -0.00057 -0.00055 -0.00037 -0.00040 -0.00035 -0.00033 -0.00035 -0.00031 -0.00041 -0.00043 -0.00039 -0.00064 -0.00068 -0.00065 -0.00066 -0.00070 -0.00066 -0.00058 -0.00063 -0.00059 -0.00029 -0.00022 -0.00036 -0.00030 -0.00030 -0.00023 -0.00050 -0.00047 -0.00055 -0.00082 -0.00079 -0.00086 0.00088 0.00088 0.00078 0.00110 0.00110 0.00100 0.00007 -0.00006 -0.00005 0.00008 0.00006 -0.00007 -0.00012 0.00003 0.00003 0.00001 0.00004 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00007 0.00000 -0.00008 -0.00003 0.00003 0.00005 0.00007 -0.00002 -0.00010 -0.00003 -0.00002 -0.00003 0.00002 0.00005 -0.00004 0.00002 -0.00001 -0.00007 -0.00003 0.00005 0.00005 0.00001 0.00002 0.00000 -0.00001 0.00004 0.00005 -0.00008 0.00002 0.00002 -0.00004 -0.00005 -0.00001 0.00004 -0.00016 0.00005 0.00013 -0.00007 0.00000 0.00004 0.00012 -0.00005 -0.00003 -0.00014 0.00003 0.00013 0.00018 0.00013 -0.00004 -0.00011 0.00008 -0.00012 -0.00017 0.00011 -0.00008 0.00005 0.00002 -0.00002 0.00008 0.00005 0.00001 0.00010 0.00007 0.00004 0.00014 0.00011 0.00010 0.00009 0.00006 0.00005 0.00017 0.00015 0.00013 -0.00001 0.00000 -0.00005 0.00001 0.00002 -0.00003 -0.00010 -0.00009 -0.00014 0.00041 0.00057 0.00048 0.00064 0.00038 0.00054 0.00138 0.00115 0.00132 0.00143 0.00120 0.00137 0.00005 0.00015 0.00013 0.00023 0.00033 0.00031 0.00008 -0.00009 -0.00008 0.00008 0.00008 -0.00008 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00005 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00003 -0.00005 0.00000 0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00004 0.00006 -0.00003 -0.00003 0.00003 -0.00007 -0.00001 0.00000 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00003 0.00007 -0.00011 0.00002 0.00001 -0.00004 -0.00005 -0.00002 0.00004 -0.00013 0.00009 0.00008 -0.00003 -0.00003 0.00004 0.00012 0.00001 -0.00010 -0.00025 -0.00001 0.00028 -0.00001 0.00018 -0.00006 -0.00012 0.00030 -0.00022 0.00006 0.00014 -0.00029 -0.00057 -0.00055 -0.00056 -0.00054 -0.00052 -0.00053 -0.00052 -0.00050 -0.00051 -0.00024 -0.00029 -0.00026 -0.00024 -0.00029 -0.00026 -0.00023 -0.00028 -0.00025 -0.00065 -0.00069 -0.00070 -0.00065 -0.00068 -0.00070 -0.00069 -0.00072 -0.00074 0.00013 0.00035 0.00012 0.00035 0.00008 0.00031 0.00088 0.00067 0.00078 0.00062 0.00041 0.00051 0.00093 0.00104 0.00091 0.00132 0.00143 0.00131 2.59638 2.59127 2.59595 2.59156 2.59503 2.59471 2.96878 2.92158 2.92145 2.09803 2.84708 2.08745 2.08743 2.08831 2.08827 2.09003 2.09011 2.08815 2.08836 2.84258 2.84260 2.08541 2.07824 2.08985 2.08715 2.08835 2.07798 2.02527 2.02522 2.01819 1.95908 1.95903 1.82961 1.94544 1.88172 1.88187 1.99353 1.89117 1.89138 1.88905 1.88842 1.90926 1.94344 1.94556 1.92458 1.87357 1.88346 1.89092 1.92467 1.94335 1.94545 1.88406 1.89050 1.87352 2.16033 2.06147 2.06137 2.16863 2.05386 2.06064 2.16872 2.05317 2.06128 1.92576 1.92504 1.91943 1.92601 1.86297 1.90357 1.92378 1.92186 1.92468 1.86117 1.91898 1.91239 -0.00513 3.12976 0.00232 3.13253 0.00558 -3.12931 -0.00329 -3.14024 -0.00027 -3.13044 0.00078 3.13772 -1.09827 3.07803 1.00796 1.10912 -0.99776 -3.06784 -3.13610 1.04021 -1.02986 1.15683 -0.93502 -3.03607 -1.05788 3.13346 1.03240 -3.12002 1.07132 -1.02974 3.04676 -1.14539 0.94625 -1.02169 1.06935 -3.12220 1.04036 3.13141 -1.06014 -1.56408 1.57119 0.54397 -2.60394 2.61122 -0.53669 0.85752 2.98993 -1.19305 -2.29473 -0.16232 1.93788 -0.97561 1.07302 -3.09763 2.17032 -2.06422 0.04830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.002956 0.000660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.567336e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 9 10 11 11 11 12 12 12 8 9 8 10 9 10 5 6 7 13 8 14 15 16 17 18 19 20 21 11 12 22 23 24 25 26 27 1.3739 1.3713 1.3738 1.3714 1.3732 1.3731 1.571 1.546 1.546 1.1102 1.5066 1.1046 1.1046 1.1051 1.1051 1.106 1.106 1.105 1.1051 1.5042 1.5043 1.1035 1.0997 1.1059 1.1045 1.1051 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 8 9 5 5 5 6 6 7 4 4 4 8 8 14 4 4 4 16 16 17 4 4 4 19 19 20 1 1 2 1 1 3 2 2 3 9 9 9 22 22 23 10 10 10 25 25 26 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 10 10 6 7 13 7 13 13 8 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 5 5 3 11 11 3 12 12 22 23 24 23 24 24 25 26 27 26 27 27 116.0403 116.0369 115.636 112.2477 112.245 104.8272 111.4634 107.8177 107.8228 114.2206 108.3556 108.3655 108.2362 108.2001 109.3932 111.352 111.4736 110.2682 107.3445 107.9157 108.3438 110.2737 111.3502 111.4666 107.949 108.316 107.3428 123.7774 118.1152 118.1062 124.2514 117.6737 118.0719 124.2573 117.6374 118.1049 110.3411 110.2978 109.9732 110.3594 106.7352 109.062 110.2261 110.1166 110.2737 106.6302 109.9489 109.5778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 9 9 8 8 10 10 8 8 10 10 9 9 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 14 14 15 15 1 1 1 3 3 3 2 2 2 3 3 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 8 8 9 9 8 8 10 10 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 2 5 3 11 1 5 3 12 1 11 2 12 8 14 15 8 14 15 8 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 1 2 1 2 1 2 22 23 24 22 23 24 25 26 27 25 26 -0.2792 179.3228 0.1173 179.4815 0.3092 -179.2929 -0.1814 -179.94 -0.003 -179.3649 0.037 179.7945 -62.8938 176.3895 57.784 63.5787 -57.1379 -175.7435 -179.6552 59.6282 -58.9773 66.295 -53.5561 -173.9395 -60.5985 179.5505 59.1671 -178.7509 61.3981 -58.9853 174.6036 -65.5866 54.2563 -58.5015 61.3083 -178.8488 59.6478 179.4576 -60.6995 -89.6226 90.0023 31.1603 -149.2147 149.6076 -30.7674 49.0818 171.2721 -68.4016 -131.5138 -9.3235 111.0028 -55.9518 61.4204 -177.5337 124.2744 -118.3534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:6,7,11,12,5,4,9,10,8,3,1,2/E:(1,2)(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:27N2N2N2CCCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399538 0.000000 2.399530 2.399554 0.000000 3.287662 3.287660 4.998115 0.000000 2.413206 2.413234 4.171910 1.541264 0.000000 3.963319 3.169083 5.001800 1.530902 2.547257 0.000000 3.195772 4.064342 5.115279 1.530805 2.513148 2.502833 0.000000 1.334545 1.334642 2.662612 2.556334 1.509298 3.028725 3.078674 0.000000 1.342857 2.681132 1.342746 4.439751 3.613116 4.808084 4.293528 2.228294 0.000000 2.681040 1.342782 1.342779 4.439741 3.613039 4.221373 4.932791 2.228249 2.244205 0.000000 2.413207 4.171915 2.413225 5.557020 4.826387 6.050359 5.071335 3.599284 1.490783 3.613033 0.000000 4.171958 2.413264 2.413292 5.557216 4.826471 5.021514 6.197201 3.599409 3.613106 1.490919 4.826491 0.000000 4.218016 4.176622 6.026284 1.096940 2.150460 2.150948 2.147970 3.474324 5.440842 5.410865 6.525486 6.471879 0.000000 2.540650 3.258439 4.649014 2.175514 1.097538 3.493380 2.727878 2.137599 3.845223 4.321780 4.829284 5.629789 2.489519 0.000000 3.258048 2.522833 4.639049 2.164842 1.097692 2.823458 3.458888 2.129825 4.317833 3.829833 5.629379 4.810502 2.434445 1.753153 0.000000 3.599902 2.771562 4.249064 2.196415 2.894053 1.094743 2.731994 2.803261 4.187795 3.549966 5.407168 4.315669 3.079961 3.874050 3.320326 0.000000 4.444567 3.089208 5.239297 2.176448 2.756319 1.094979 3.464243 3.280375 5.238511 4.229913 6.604056 4.803903 2.533953 3.774141 2.591761 1.777240 0.000000 4.885106 4.239676 5.948693 2.167007 3.491551 1.095678 2.787068 4.069855 5.724210 5.221037 6.870995 5.947161 2.441755 4.318998 3.772267 1.762523 1.767188 0.000000 4.252066 4.970320 6.041759 2.166475 3.466236 2.779323 1.095779 4.105470 5.272798 5.830808 5.978641 7.005140 2.443650 3.700710 4.292113 3.099313 3.794900 2.615296 0.000000 2.720604 3.758441 4.375630 2.196284 2.857509 2.737904 1.094620 2.849371 3.575837 4.367623 4.273309 5.638220 3.078351 3.191357 3.870233 2.509837 3.740887 3.119835 1.762130 0.000000 3.222117 4.563754 5.440011 2.179450 2.712313 3.466654 1.095121 3.373799 4.416363 5.410531 4.998700 6.782352 2.527281 2.466880 3.696627 3.741780 4.319216 3.798937 1.765993 1.776577 0.000000 2.569843 4.671902 3.267255 5.377984 4.860906 6.000109 4.615919 3.863061 2.138317 4.337019 1.094471 5.640721 6.299364 4.754179 5.798081 5.418614 6.699035 6.707519 5.435917 3.819097 4.433680 0.000000 3.296068 4.676176 2.540722 6.305111 5.674183 6.593260 5.797897 4.343384 2.141633 3.857106 1.094600 4.830058 7.327786 5.801437 6.446744 5.812614 7.143897 7.370780 6.626802 4.883765 5.848698 1.771372 0.000000 2.896951 4.656645 2.956851 6.152984 5.217831 6.785395 5.757085 4.064532 2.126245 4.117277 1.093985 5.285037 7.046232 5.055270 5.934204 6.236051 7.258240 7.664693 6.722538 5.086510 5.532801 1.778657 1.778056 0.000000 4.670742 2.580201 3.257368 5.381215 4.872039 4.583821 6.157465 3.869031 4.329625 2.137459 5.629132 1.094533 6.233211 5.809202 4.750318 3.915432 4.235182 5.418992 6.852223 5.677619 6.873285 6.330717 5.659292 6.183308 0.000000 4.656605 2.878876 2.974633 6.131162 5.197586 5.716318 6.892791 4.052691 4.129255 2.126353 5.304999 1.093987 6.963778 5.913379 5.013060 5.147700 5.363981 6.694246 7.761941 6.425530 7.386160 6.205139 5.370152 5.561212 1.779031 0.000000 4.677185 3.303208 2.533238 6.323210 5.682590 5.739824 6.776455 4.348844 3.852916 2.142483 4.822088 1.094510 7.299870 6.454320 5.789223 4.897578 5.639161 6.593033 7.544511 6.077798 7.373559 5.674665 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.01066 -14.00998 -14.00993 -9.98408 -9.98407 -9.97884 -9.90145 -9.88980 -9.88976 -9.88883 -9.87106 -9.86924 -0.97331 -0.85321 -0.85155 -0.73537 -0.69505 -0.68117 -0.64685 -0.60900 -0.56997 -0.56459 -0.52068 -0.49879 -0.44488 -0.42872 -0.40976 -0.38867 -0.38552 -0.38265 -0.36441 -0.36146 -0.35218 -0.33938 -0.33664 -0.33035 -0.31081 -0.31038 -0.30173 -0.28410 -0.28222 -0.27823 -0.27203 -0.21804 -0.21462 -0.07705 -0.07508 0.05629 0.09254 0.10048 0.10320 0.11674 0.11877 0.13133 0.14067 0.14975 0.15340 0.15847 0.16237 0.16404 0.17574 0.17735 0.17872 0.18833 0.20019 0.20356 0.20980 0.21721 0.22262 0.23125 0.23940 0.24161 0.24306 0.24998 0.25915 0.26912 0.28087 0.29072 0.29592 0.31409 0.31766 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1.103544 5.680443 6.445834 4.952069 5.987761 5.669826 6.973317 6.900088 5.604334 3.940694 4.624938 0.000000 3.373202 4.743926 2.544831 6.532431 5.818521 6.975524 6.089525 4.474744 2.149393 3.910260 1.099742 4.886061 7.523426 5.902149 6.565229 6.242183 7.545267 7.757400 6.955262 5.184151 6.101794 1.808782 0.000000 2.823226 4.731900 3.137346 6.116533 5.184845 6.915400 5.718927 4.085320 2.149945 4.295724 1.105917 5.533642 6.949177 4.956890 5.941724 6.428437 7.446736 7.759352 6.697721 5.052953 5.446679 1.773049 1.796358 0.000000 4.741688 2.738951 3.220370 5.564517 5.088114 4.809113 6.249737 4.033582 4.359091 2.152090 5.635291 1.104486 6.481219 6.028550 5.018100 3.961037 4.646679 5.622001 6.902206 5.677009 7.001613 6.238491 5.607951 6.341130 0.000000 4.737238 2.774773 3.185038 6.050277 5.132758 5.628536 6.878188 4.056036 4.331921 2.151167 5.588328 1.105098 6.870781 5.904543 4.888885 4.987351 5.319158 6.606523 7.706562 6.407691 7.431387 6.412750 5.598444 6.017704 1.771939 0.000000 4.742954 3.376590 2.539044 6.562336 5.822475 6.127932 7.028572 4.476751 3.906293 2.149008 4.879214 1.099603 7.544039 6.559440 5.896058 5.245139 6.107291 7.010005 7.812056 6.307267 7.600661 5.678933 4.585473 5.502415 1.804922 1.801317 0.000000 1.2897620 0.6729333 0.5001710 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= 148 148 148 148 149 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 5000 LenP2D= 17097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.43D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -515.193669057940 -515.311521750410 -0.117852692470 -515.491800987898 -0.180279237488 -515.497465927988 -0.005664940090 -515.504460559296 -0.006994631309 -515.505098773776 -0.000638214480 -515.505161742927 -0.000062969151 -515.505164640365 -0.000002897438 -515.505233525609 -0.000068885244 -515.505234061470 -0.000000535861 -515.505234018452 0.000000043018 -515.505234092648 -0.000000074196 -515.505234094870 -0.000000002222 -515.505234095152 -0.000000000281 -515.505234095176 -0.000000000025 -515.505234095173 0.000000000003 -515.505234095 16 5.139129867846e+02 -2.633171758840e+03 8.864901309844e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 4160749568 MDV= 4096527890 LenX= 4096527890 LenY= 4096504949 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.25831743e-02 1.24012820e-02 1.28565819e-02 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 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002672087 -0.014321055 0.000577442 -0.003082011 0.014059499 0.000178662 -0.010857520 -0.000299110 0.003038417 -0.008395696 -0.005220249 0.009676590 -0.001219364 0.004908632 -0.012790193 0.006797943 0.005396989 -0.001061485 0.009115495 -0.004365583 0.002081728 0.065816167 0.000694328 -0.028383298 -0.021034611 -0.040989729 0.011277543 -0.022877106 0.040173703 0.010730917 -0.001660395 -0.004995707 0.008209008 -0.002274679 0.004705070 0.008026095 0.005209075 0.000872170 -0.005029668 0.000424476 -0.006723702 0.000433471 -0.000868324 0.006802138 -0.000705643 -0.006007072 -0.000534512 0.001672956 -0.002197070 0.006439183 -0.001897663 0.005574953 0.000055646 0.004720710 0.005651084 -0.000410181 0.005278983 -0.006127240 -0.000485703 0.001225725 -0.001163782 -0.005925428 -0.002965725 0.004397402 -0.004206838 -0.002179219 -0.005325714 0.002178575 0.000757265 -0.003396640 -0.004339318 -0.005691593 0.004266628 0.004577373 -0.002022340 -0.003038395 0.004428024 -0.005833184 -0.005055518 -0.002474215 0.000674500 0.065816167 0.011991306 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -515.519382605709 -515.519534091524 -0.000151485815 -515.519612894719 -0.000078803195 -515.519613323129 -0.000000428409 -515.519613303542 0.000000019586 -515.519613465698 -0.000000162156 -515.519613479362 -0.000000013664 -515.519613480562 -0.000000001200 -515.519613480711 -0.000000000149 -515.519613480718 -0.000000000007 -515.519613481 10 5.130149837317e+02 -2.602733350039e+03 8.718952841150e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 4160749568 MDV= 4096527890 LenX= 4096527890 LenY= 4096504949 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.011238 -14.009929 -14.009897 -9.989071 -9.989063 -9.985363 -9.909036 -9.899225 -9.896880 -9.896855 -9.876520 -9.876414 -0.943861 -0.830902 -0.830789 -0.729180 -0.686288 -0.676096 -0.646164 -0.608171 -0.566595 -0.560655 -0.506418 -0.498234 -0.432828 -0.421355 -0.403606 -0.386457 -0.383585 -0.382634 -0.365692 -0.361449 -0.345785 -0.345480 -0.340601 -0.330808 -0.316102 -0.307744 -0.299219 -0.285196 -0.279258 -0.273882 -0.268275 -0.209426 -0.209312 -0.081584 -0.079437 0.045521 0.092117 0.098698 0.099508 0.113462 0.115864 0.128018 0.134830 0.143404 0.144336 0.155096 0.158506 0.159263 0.169223 0.172473 0.175800 0.179924 0.188357 0.190665 0.198468 0.204443 0.214966 0.228294 0.228887 0.234540 0.242351 0.246120 0.260690 0.267661 0.277632 0.290082 0.291445 0.308503 0.312644 0.330053 0.342426 0.344228 0.346931 0.354237 0.379830 0.381829 0.397682 0.401546 0.414688 0.419703 0.440149 0.442096 0.473126 0.484429 0.499511 0.502675 0.552596 0.560520 0.572983 0.586261 0.590781 0.619690 0.658796 0.685110 0.714347 0.716138 0.771067 0.821964 0.827898 0.854353 0.868260 0.873533 0.913205 0.918093 0.981023 0.988503 1.029192 1.037363 1.054108 1.059343 1.072851 1.080970 1.095435 1.134220 1.138560 1.155872 1.163138 1.196424 1.229826 1.269711 1.301124 1.308898 1.325112 1.394987 1.459178 1.481819 22.423369 22.440908 22.445313 22.552852 22.624879 22.629489 22.641052 22.655284 22.670264 31.474062 31.530766 31.552454 22.044966 22.044446 22.044695 15.956246 15.956296 15.955422 15.960585 15.955708 15.954720 15.954741 15.956942 15.957132 1.784816 2.047531 2.055768 1.399460 1.601308 1.532487 1.445726 1.345681 1.619329 1.693231 1.599050 1.388999 1.059489 1.196850 1.031331 1.067579 1.080016 0.978692 1.053190 1.328990 1.152110 1.207809 1.285150 1.023342 1.107691 1.866836 1.385709 1.269016 1.271792 1.504517 1.472246 1.955152 1.954701 1.765067 1.817375 2.083305 1.115406 1.134324 1.035939 1.131762 0.995896 1.220948 1.084808 1.438413 1.323998 1.096565 1.010464 0.992275 0.985019 1.123825 1.068825 1.290810 1.293507 1.310879 1.291339 1.205995 1.609727 1.592199 1.935851 1.408443 1.203648 1.112035 1.258667 1.079330 1.282150 1.620722 1.313832 1.953281 1.363632 2.007337 1.804718 2.401542 1.337891 2.421221 2.111626 1.357547 1.741114 1.938816 2.398274 2.705743 2.609261 1.688753 2.661480 2.147704 1.785541 3.304124 3.868917 2.010863 2.005971 1.922829 1.951512 1.958052 1.975209 2.145308 2.001896 2.103678 2.293571 2.782959 2.521663 2.578148 2.558572 3.056826 2.882497 2.962637 3.080203 3.057211 2.657912 2.529086 2.866078 2.531581 2.541813 2.580899 2.610919 2.621746 2.653448 2.751599 2.679708 2.630676 2.510690 2.693020 2.601588 3.381147 2.972869 3.570948 3.660977 4.128602 57.406397 57.410274 57.413193 57.407128 57.388013 57.386863 57.397641 57.394961 57.372060 80.075596 80.069412 80.069727 5.130149837317D+02 PT1907.400S Mon May 8 11:57:42 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N C C C C C C C C C H H H H H H H H H H H H H H H 0.023979 0.020898 0.003671 -0.045927 -0.516801 -0.702972 -0.699965 -0.009582 -0.001317 -0.000673 -0.757406 -0.757559 0.219400 0.223889 0.225532 0.214554 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0.83021 0.89240 0.75365 0.96734 1.09038 0.86368 0.02624 0.19868 0.24760 1.15980 0.83021 0.89231 0.75414 0.96006 1.09882 0.86269 0.01186 0.21442 0.24510 1.15983 0.83021 0.89748 0.73761 1.10865 0.92415 0.88178 0.30600 -0.09466 0.29596 1.17439 0.81419 0.72830 0.55258 0.87088 0.86103 0.85689 0.12943 0.01082 0.04284 1.17426 0.81413 0.72487 0.67633 0.84644 0.94936 0.88666 0.07817 0.19358 0.14920 1.17426 0.81433 0.72523 0.69035 0.92049 0.88344 0.89972 0.21919 0.16308 0.20047 1.17426 0.81433 0.72524 0.69016 0.92084 0.88145 0.90140 0.22143 0.15816 0.20298 1.17453 0.81397 0.78859 0.34722 0.91580 0.85168 0.73922 -0.03129 0.16648 0.19433 1.17453 0.81409 0.78925 0.33526 0.85542 0.91906 0.73306 0.12524 0.02616 0.19085 1.17453 0.81409 0.78929 0.33477 0.85783 0.91602 0.73373 0.11780 0.03447 0.18977 1.17417 0.81429 0.72702 0.70917 0.93147 0.88233 0.93040 0.20467 0.16312 0.21363 1.17417 0.81429 0.72697 0.70942 0.92830 0.88600 0.92992 0.20464 0.16590 0.21102 0.51719 0.27474 0.51003 0.26768 0.51006 0.26724 0.51084 0.27003 0.51085 0.27043 0.51100 0.28292 0.51095 0.28326 0.51078 0.26885 0.51090 0.27121 0.50462 0.25323 0.50712 0.24435 0.50351 0.25360 0.50418 0.25412 0.50383 0.25330 0.50723 0.24376 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.029984 -0.029412 -0.046999 -0.041348 -0.492986 -0.690558 -0.690246 0.039453 0.037087 0.037700 -0.750267 -0.750625 0.208067 0.222290 0.222701 0.219132 0.218721 0.206079 0.205786 0.220365 0.217890 0.242146 0.248537 0.242893 0.241702 0.242875 0.249002 0.00000 1.47899253e-01 4.12262872e-03 1.32272428e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3759 0.0105 0.0336 0.3776 -71.2816 -71.4847 -72.7258 0.0451 0.0018 0.0746 0.5491 0.3460 -0.8951 0.0451 0.0018 0.0746 6.1828 -0.1377 -12.5141 -24.1654 1.2910 -8.8150 -2.2658 0.6284 0.8014 -0.5568 -2004.6053 -987.1830 -280.1878 -9.9550 6.2764 -6.2384 -4.3500 -1.6765 -3.2266 -461.8610 -371.2504 -208.4909 -0.0486 -6.4400 -2.5760 0 -515.5196135 9.933E-9 2.326E-5 0.4082368,0.2572512,-0.665488,0.0335101,0.0013409,0.0554509 C01 [X(C9H15N3)] 0.1478993 0.0041226 0.0132272 @ -0.000060138 -0.000045550 -0.000014004 0.000053546 -0.000017901 -0.000033593 -0.000029145 0.000060695 -0.000015453 -0.000036572 -0.000008870 -0.000030201 0.000043320 -0.000001774 0.000022941 0.000010773 0.000010314 -0.000000892 0.000021758 -0.000020000 0.000010162 -0.000006989 0.000070364 0.000021517 0.000088728 -0.000027217 0.000010196 -0.000038137 -0.000031937 0.000043891 -0.000021037 0.000005118 -0.000042389 0.000017249 -0.000000637 -0.000004074 0.000008659 0.000001556 0.000007887 -0.000003141 0.000000154 -0.000001384 -0.000005057 -0.000000403 0.000000524 -0.000006459 -0.000002639 0.000005806 0.000003275 -0.000005435 -0.000000932 -0.000001467 -0.000001048 0.000005261 -0.000005282 0.000003681 -0.000001368 -0.000012301 0.000004912 0.000005695 -0.000005848 0.000005403 0.000000602 -0.000004391 0.000007419 0.000017552 -0.000003711 0.000002358 0.000004387 0.000010235 0.000000346 0.000006134 0.000002530 -0.000008567 -0.000007376 -0.000013520 -0.000006702 -0.000010282 -0.000006877 0.000006357 -0.000000608 150.1164 AuxInfo=1/0/N:6,7,11,12,5,4,9,10,8,3,1,2/E:(1,2)(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:27N2N2N2CCCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000035161 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 150.1164 0 1 AuxInfo=1/0/N:6,7,11,12,5,4,9,10,8,3,1,2/E:(1,2)(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:27N2N2N2CCCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23248.inp" -scrdir="/scratch/" chk=000035161-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 000035161 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 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000112 0.000025 0.118410 0.033302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.789312e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.3034400176 150 348 150 45 45 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:6,7,11,12,5,4,9,10,8,3,1,2/E:(1,2)(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:27N2N2N2CCCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423530 0.000000 2.426050 2.426098 0.000000 3.366048 3.369239 5.097934 0.000000 2.471519 2.471280 4.255670 1.571020 0.000000 4.136043 3.311701 5.211392 1.546038 2.587958 0.000000 3.312660 4.149618 5.222838 1.545962 2.587853 2.555259 0.000000 1.373902 1.373758 2.749099 2.584581 1.506616 3.137101 3.143686 0.000000 1.371287 2.741159 1.373188 4.551870 3.711075 5.037381 4.419770 2.328564 0.000000 2.741050 1.371352 1.373103 4.553941 3.710926 4.414084 5.051889 2.328454 2.324352 0.000000 2.461539 4.245338 2.468286 5.678905 4.932726 6.301432 5.216714 3.705738 1.504237 3.706267 0.000000 4.245296 2.461146 2.468661 5.679456 4.932061 5.210228 6.315196 3.705361 3.706602 1.504262 4.936822 0.000000 4.265320 4.263762 6.119341 1.110235 2.143227 2.161781 2.161781 3.479348 5.530697 5.529417 6.615906 6.611213 0.000000 2.577207 3.316749 4.722476 2.186620 1.104629 3.523137 2.790930 2.128779 3.918918 4.420309 4.906773 5.741347 2.442626 0.000000 3.317930 2.574569 4.721780 2.186745 1.104621 2.796291 3.522788 2.128306 4.420807 3.917051 5.741964 4.904575 2.438272 1.802976 0.000000 3.780727 2.820860 4.438377 2.203529 2.904851 1.105076 2.827707 2.886047 4.426399 3.675926 5.694212 4.411025 3.096321 3.901829 3.237231 0.000000 4.646835 3.317227 5.522576 2.205052 2.806112 1.105065 3.523926 3.431285 5.520296 4.507310 6.897122 5.094811 2.525762 3.802728 2.562128 1.780581 0.000000 5.038897 4.379442 6.139801 2.190458 3.544222 1.105985 2.800097 4.168713 5.928851 5.402821 7.096847 6.134787 2.492267 4.353381 3.780850 1.787830 1.792668 0.000000 4.376403 5.046437 6.143606 2.190496 3.544718 2.794875 1.106033 4.170912 5.402229 5.935936 6.136485 7.102113 2.496754 3.780590 4.353556 3.163916 3.812156 2.583979 0.000000 2.805886 3.796946 4.446726 2.203369 2.898842 2.833287 1.104984 2.886555 3.670308 4.443418 4.402271 5.714154 3.096284 3.220458 3.899922 2.657535 3.849632 3.180761 1.788172 0.000000 3.339895 4.669447 5.552548 2.204934 2.811154 3.523860 1.105115 3.450890 4.535216 5.547899 5.125757 6.922639 2.521097 2.561178 3.803088 3.848406 4.381803 3.812936 1.792433 1.780529 0.000000 2.696953 4.745959 3.259139 5.534345 5.044535 6.233619 4.786439 4.008864 2.152810 4.388584 1.103544 5.680444 6.445833 4.952069 5.987761 5.669826 6.973317 6.900088 5.604334 3.940694 4.624938 0.000000 3.373203 4.743926 2.544831 6.532432 5.818521 6.975525 6.089525 4.474744 2.149394 3.910261 1.099742 4.886061 7.523426 5.902150 6.565230 6.242183 7.545268 7.757401 6.955262 5.184152 6.101795 1.808783 0.000000 2.823226 4.731901 3.137346 6.116534 5.184845 6.915400 5.718927 4.085320 2.149946 4.295725 1.105917 5.533643 6.949177 4.956891 5.941724 6.428437 7.446737 7.759352 6.697721 5.052953 5.446679 1.773049 1.796358 0.000000 4.741688 2.738950 3.220370 5.564517 5.088114 4.809113 6.249737 4.033582 4.359091 2.152090 5.635292 1.104486 6.481220 6.028550 5.018100 3.961037 4.646679 5.622001 6.902207 5.677008 7.001613 6.238491 5.607951 6.341130 0.000000 4.737238 2.774773 3.185038 6.050277 5.132758 5.628537 6.878188 4.056035 4.331920 2.151167 5.588328 1.105098 6.870782 5.904543 4.888885 4.987352 5.319158 6.606524 7.706563 6.407691 7.431387 6.412751 5.598444 6.017704 1.771939 0.000000 4.742954 3.376590 2.539044 6.562335 5.822475 6.127932 7.028572 4.476751 3.906293 2.149008 4.879214 1.099603 7.544039 6.559440 5.896058 5.245139 6.107291 7.010005 7.812056 6.307266 7.600660 5.678934 4.585473 5.502415 1.804922 1.801317 0.000000 C9H15N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1164 AuxInfo=1/0/N:6,7,11,12,5,4,9,10,8,3,1,2/E:(1,2)(3,4)(7,8)(11,12)/CRV:7.3,8.3,9.3,10.2,11.2,12.2/rA:27N2N2N2CCCCC3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s5;s1s3;s2s3;s9;s10;s4;s5;s5;s6;s6;s6;s7;s7;s7;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2897618 0.6729332 0.5001710 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= 5253 NPrTT= 26403 LenC2= 5000 LenP2D= 17097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.43D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -515.226685020605 -515.337258475250 -0.110573454644 -515.502467957030 -0.165209481780 -515.509442107382 -0.006974150352 -515.518846320163 -0.009404212781 -515.519442338980 -0.000596018817 -515.519526219200 -0.000083880220 -515.519529850385 -0.000003631184 -515.519615320840 -0.000085470455 -515.519615817076 -0.000000496236 -515.519615754809 0.000000062267 -515.519615869998 -0.000000115189 -515.519615873231 -0.000000003233 -515.519615873611 -0.000000000380 -515.519615873636 -0.000000000025 -515.519615873629 0.000000000008 -515.519615874 16 5.130149674247e+02 -2.602733267068e+03 8.718952437520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862803. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 1.87D+02 7.60D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 8.80D+01 2.02D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.73D-01 5.75D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 6.18D-05 1.48D-03. 41 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 4.87D-09 8.67D-06. 4 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 8.05D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 3.58D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 370 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.535 -0.063 129.649 8.188 0.140 84.670 224.172 -0.161 232.972 28.484 0.134 142.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1088.400S Mon May 8 12:02:33 2017 -14.01124 -14.00993 -14.00989 -9.98907 -9.98906 -9.98536 -9.90904 -9.89922 -9.89688 -9.89686 -9.87652 -9.87642 -0.94386 -0.83090 -0.83079 -0.72918 -0.68629 -0.67610 -0.64616 -0.60817 -0.56659 -0.56066 -0.50642 -0.49823 -0.43283 -0.42135 -0.40361 -0.38646 -0.38358 -0.38263 -0.36569 -0.36145 -0.34578 -0.34548 -0.34060 -0.33081 -0.31610 -0.30774 -0.29922 -0.28520 -0.27926 -0.27388 -0.26827 -0.20943 -0.20931 -0.08158 -0.07944 0.04552 0.09212 0.09870 0.09951 0.11346 0.11586 0.12802 0.13483 0.14340 0.14434 0.15510 0.15851 0.15926 0.16922 0.17247 0.17580 0.17992 0.18836 0.19067 0.19847 0.20444 0.21496 0.22830 0.22889 0.23454 0.24235 0.24612 0.26069 0.26766 0.27763 0.29008 0.29144 0.30850 0.31264 0.33005 0.34243 0.34423 0.34693 0.35424 0.37983 0.38183 0.39768 0.40155 0.41469 0.41970 0.44015 0.44210 0.47313 0.48443 0.49951 0.50268 0.55260 0.56052 0.57298 0.58626 0.59078 0.61969 0.65879 0.68511 0.71435 0.71613 0.77107 0.82196 0.82790 0.85435 0.86826 0.87353 0.91320 0.91809 0.98102 0.98850 1.02920 1.03736 1.05411 1.05934 1.07285 1.08097 1.09543 1.13422 1.13856 1.15587 1.16314 1.19642 1.22983 1.26971 1.30112 1.30890 1.32511 1.39499 1.45918 1.48182 22.42337 22.44091 22.44531 22.55285 22.62488 22.62949 22.64105 22.65528 22.67026 31.47406 31.53077 31.55245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.029975 -0.029418 -0.046998 -0.041370 -0.492977 -0.690546 -0.690240 0.039445 0.037076 0.037711 -0.750265 -0.750632 0.208072 0.222297 0.222693 0.219128 0.218716 0.206080 0.205782 0.220367 0.217894 0.242149 0.248537 0.242895 0.241701 0.242875 0.249002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N C C C C C C C C C -0.029975 -0.029418 -0.046998 0.166702 -0.047987 -0.046622 -0.046197 0.039445 0.037076 0.037711 -0.016684 -0.017054 0.00000 1.47939144e-01 -1.75015906e-03 -1.32997932e-02 1.35535343e+02 -6.26596632e-02 1.29648754e+02 8.18784018e+00 1.39636835e-01 8.46699041e+01 0.0006 0.0007 0.0008 8.8503 10.2387 12.9078 22.3572 37.1546 42.3492 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4074 36.9742 42.3320 68.5155 81.6937 171.8874 177.3237 192.7598 214.5730 222.4308 243.5166 283.3863 362.2564 367.1374 455.9400 471.6430 547.5903 550.5759 579.1896 586.8378 702.3489 776.7165 829.9333 870.1043 901.7854 920.7035 920.8859 951.9958 957.0540 972.1012 1023.4978 1031.2743 1043.9690 1059.7070 1088.7609 1103.9965 1168.2561 1184.1819 1234.7161 1259.5002 1304.5458 1323.8020 1344.6499 1346.5086 1381.7111 1385.0655 1392.9886 1401.5664 1414.9016 1437.5372 1448.4974 1455.3428 1456.2437 1457.9625 1461.5531 1469.3600 1478.9909 1482.0434 1485.3696 1489.2538 2968.3763 2977.2581 2980.5620 2997.5370 2998.5640 3011.3214 3070.4236 3075.6781 3076.2695 3079.8329 3081.0245 3081.3486 3082.3706 3134.1474 3134.7677 2.8295 1.0245 1.0226 2.4817 4.2714 5.6579 4.0346 1.1475 2.6085 1.2368 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