Gaussian 09 GINC-KIMIK2026 CBGUSER 000282141 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,9,7,6,8,5,4,10,3,2,1/CRV:3.3,6.3,9.3,11.1/rA:25OO1NCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s6;s7s8;s1s2s3;s8;s1;s4;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-866.inp" -scrdir="/scratch/" chk=000282141.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282141 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 11 12 12 12 10 12 10 4 5 10 5 6 13 7 14 8 15 16 9 17 18 9 11 19 20 21 22 23 24 25 1.3857 1.4528 1.2081 1.4976 1.4992 1.4161 1.5327 1.5149 1.0999 1.5161 1.0993 1.5079 1.1168 1.1088 1.4991 1.1093 1.1172 1.3411 1.4968 1.0886 1.0989 1.0981 1.0987 1.0945 1.0955 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 5 3 3 5 5 6 3 3 4 4 7 4 4 4 8 8 15 5 5 5 9 9 17 6 6 9 7 7 8 1 1 2 8 8 8 20 20 21 1 1 1 23 23 24 1 3 3 4 4 4 4 4 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 12 10 10 6 13 6 13 13 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 11 11 8 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 115.836 124.7564 123.5224 115.8255 118.4691 119.3088 119.2544 113.968 115.7508 118.6638 119.1099 119.2599 114.0659 112.9361 109.3288 109.6628 108.4257 110.6215 105.588 112.8142 109.7191 109.4012 110.1432 108.7802 105.7305 123.2408 114.7315 122.0238 124.2683 114.2557 121.4687 123.3589 109.1321 127.2801 111.1487 112.6305 111.4953 106.9712 107.4547 106.8476 108.6903 110.4058 102.5834 110.8385 111.8961 112.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 10 10 10 10 4 4 5 5 6 6 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 14 14 14 4 4 15 15 16 16 5 5 17 17 18 18 6 6 11 11 6 6 6 9 9 9 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 8 8 10 10 12 12 12 4 4 5 5 10 10 10 10 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 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 2 3 23 24 25 6 13 7 14 1 2 1 2 7 14 7 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 11 9 11 9 11 8 19 8 19 8 19 7 19 7 19 20 21 22 20 21 22 7.5571 -167.3023 74.2787 -47.4927 -167.1084 136.966 -3.9131 -135.3032 5.9273 -41.9462 143.4508 -118.262 67.1349 0.0414 -147.8413 148.0798 0.1971 89.7829 -31.0232 -146.3471 22.051 -98.7551 145.921 -127.59 111.6039 -3.72 -89.5894 147.2052 31.6379 -22.0646 -145.27 99.1627 127.4063 4.201 -111.3664 -23.1718 157.5384 98.147 -81.1428 -146.5126 34.1976 23.2673 -157.7039 146.2367 -34.7346 -98.312 80.7168 -0.0582 -179.02 179.181 0.2191 -68.0966 171.8804 51.7711 112.604 -7.419 -127.5283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4545 LenP2D= 15717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.72D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00469 0.00681 0.00820 0.00991 0.01287 0.01537 0.01605 0.01699 0.01882 0.02078 0.02411 0.03690 0.04012 0.04151 0.05583 0.05840 0.06987 0.07108 0.07278 0.09632 0.09791 0.10100 0.10173 0.10618 0.10728 0.11450 0.11625 0.14972 0.15443 0.15972 0.16000 0.16013 0.16058 0.16087 0.16114 0.16705 0.18127 0.22782 0.24285 0.24405 0.24986 0.25160 0.26398 0.28101 0.29683 0.30338 0.31388 0.31566 0.31852 0.31928 0.32652 0.32749 0.32759 0.33411 0.33697 0.33760 0.33837 0.33865 0.34071 0.34249 0.34276 0.34830 0.35533 0.39324 0.40484 0.49349 0.56134 0.88815 RFO step: Lambda=-1.60973989D-07. 1 2 0.00106012 0.00000066 0.00000410 0.00000407 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 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 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 2.66457 2.79449 2.37556 2.81190 2.80678 2.62166 2.91151 2.87146 2.07577 2.87353 2.07619 2.88013 2.09631 2.09966 2.86781 2.09924 2.09444 2.57053 2.86599 2.07683 2.09473 2.08557 2.09455 2.08497 2.08505 2.07786 1.99724 2.24879 2.21430 2.05166 2.01359 2.10160 2.04095 2.01950 2.04972 2.01273 2.09506 2.04348 2.02263 2.00301 1.90325 1.88834 1.91286 1.90265 1.84723 1.98800 1.88715 1.90410 1.91324 1.91770 1.84822 2.14305 2.01042 2.12967 2.19347 2.01935 2.07036 2.16080 1.91529 2.20547 1.94324 1.95154 1.93503 1.88519 1.86060 1.88464 1.92664 1.93220 1.82701 1.90169 1.93670 1.93914 0.04964 -3.03418 1.07655 -1.03063 -3.12151 2.31782 -0.16199 -2.27367 0.20782 -0.92000 2.28120 -2.35131 0.84990 -0.00193 -2.61221 2.60908 -0.00120 0.97536 -1.17788 3.10392 -0.21302 -2.36627 1.91553 -2.83021 1.29972 -0.70166 -0.98212 -3.11336 1.16745 0.20693 -1.92431 2.35650 2.82327 0.69203 -1.31034 0.22786 -2.92370 2.37596 -0.77559 -1.89291 1.23872 -0.21104 2.93146 1.90576 -1.23493 -2.35319 0.78931 -0.01176 3.12891 3.14047 -0.00205 -0.97138 -3.08200 1.09697 2.16034 0.04971 -2.05450 -0.00013 -0.00005 0.00011 -0.00005 0.00001 0.00008 -0.00004 0.00006 -0.00001 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00006 0.00000 0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00004 -0.00002 0.00005 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00005 0.00002 -0.00007 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00029 -0.00009 0.00001 0.00002 0.00017 0.00043 -0.00019 0.00011 -0.00002 0.00013 -0.00003 0.00002 -0.00002 0.00002 0.00011 -0.00003 -0.00004 0.00014 0.00002 0.00006 0.00010 0.00004 0.00002 0.00008 0.00007 0.00003 0.00004 -0.00014 -0.00097 -0.00032 0.00031 0.00002 0.00030 -0.00024 -0.00015 0.00000 0.00010 0.00037 -0.00024 0.00013 -0.00021 -0.00006 0.00007 -0.00006 0.00014 0.00000 0.00009 -0.00030 -0.00005 0.00006 0.00022 -0.00006 0.00001 0.00004 0.00007 0.00006 -0.00013 0.00032 0.00012 -0.00040 -0.00003 -0.00011 0.00009 0.00007 -0.00008 0.00006 0.00004 0.00006 0.00020 0.00000 -0.00016 -0.00015 0.00030 -0.00025 0.00128 0.00121 0.00124 0.00106 0.00151 0.00015 -0.00048 -0.00143 -0.00202 -0.00055 -0.00114 -0.00015 -0.00054 -0.00005 -0.00044 0.00065 0.00062 0.00060 0.00065 0.00063 0.00061 0.00040 0.00038 0.00036 -0.00047 -0.00047 -0.00063 -0.00048 -0.00048 -0.00064 0.00008 0.00008 -0.00008 -0.00057 -0.00109 -0.00069 -0.00121 -0.00053 -0.00105 0.00063 0.00085 0.00071 0.00093 0.00099 0.00120 -0.00008 -0.00031 0.00047 0.00025 0.00043 0.00044 0.00037 -0.00008 -0.00008 -0.00014 -0.00023 -0.00009 0.00011 -0.00006 0.00004 0.00000 -0.00012 0.00014 0.00000 0.00009 0.00001 0.00000 0.00002 -0.00003 -0.00007 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00002 -0.00003 0.00006 -0.00009 0.00032 -0.00019 0.00012 0.00001 0.00004 -0.00002 -0.00008 0.00005 -0.00004 -0.00001 0.00009 -0.00010 0.00001 0.00003 0.00003 -0.00006 -0.00008 0.00004 0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00007 -0.00004 0.00000 0.00002 -0.00002 -0.00007 0.00001 0.00000 0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00011 0.00002 0.00059 0.00061 0.00058 0.00011 0.00040 -0.00021 -0.00017 -0.00072 -0.00058 -0.00054 -0.00040 -0.00009 0.00005 -0.00006 0.00008 0.00012 0.00000 0.00002 0.00010 -0.00002 0.00000 -0.00008 -0.00020 -0.00018 -0.00003 0.00003 0.00000 0.00002 0.00008 0.00005 -0.00010 -0.00004 -0.00007 -0.00003 0.00053 0.00002 0.00057 0.00003 0.00058 0.00006 -0.00028 0.00005 -0.00029 0.00008 -0.00026 -0.00005 0.00030 -0.00064 -0.00029 -0.00011 -0.00011 -0.00017 0.00044 0.00044 0.00038 -0.00052 -0.00017 0.00011 -0.00004 0.00021 0.00042 -0.00030 0.00024 -0.00002 0.00022 -0.00002 0.00002 0.00000 -0.00001 0.00004 -0.00006 -0.00005 0.00011 0.00000 0.00007 0.00007 0.00003 0.00005 0.00008 0.00007 0.00003 0.00004 -0.00025 -0.00097 -0.00035 0.00037 -0.00007 0.00061 -0.00042 -0.00003 0.00001 0.00014 0.00035 -0.00031 0.00017 -0.00025 -0.00008 0.00016 -0.00016 0.00015 0.00002 0.00012 -0.00036 -0.00013 0.00010 0.00027 -0.00005 0.00004 0.00000 0.00003 0.00014 -0.00017 0.00031 0.00013 -0.00042 -0.00010 -0.00010 0.00009 0.00010 -0.00009 0.00009 0.00001 0.00007 0.00020 0.00000 -0.00015 -0.00012 0.00019 -0.00022 0.00188 0.00182 0.00181 0.00118 0.00192 -0.00006 -0.00066 -0.00215 -0.00261 -0.00108 -0.00154 -0.00024 -0.00049 -0.00011 -0.00036 0.00077 0.00063 0.00062 0.00075 0.00061 0.00061 0.00032 0.00018 0.00018 -0.00050 -0.00044 -0.00063 -0.00046 -0.00040 -0.00059 -0.00003 0.00004 -0.00015 -0.00060 -0.00056 -0.00067 -0.00064 -0.00050 -0.00046 0.00069 0.00057 0.00076 0.00064 0.00107 0.00095 -0.00013 0.00000 -0.00017 -0.00004 0.00032 0.00032 0.00021 0.00036 0.00036 0.00024 2.66405 2.79431 2.37567 2.81186 2.80699 2.62209 2.91121 2.87170 2.07575 2.87375 2.07616 2.88015 2.09631 2.09965 2.86785 2.09918 2.09440 2.57064 2.86599 2.07690 2.09480 2.08560 2.09459 2.08505 2.08513 2.07789 1.99728 2.24853 2.21334 2.05131 2.01396 2.10153 2.04156 2.01908 2.04969 2.01274 2.09520 2.04383 2.02231 2.00318 1.90301 1.88826 1.91302 1.90249 1.84737 1.98803 1.88727 1.90374 1.91311 1.91780 1.84849 2.14301 2.01046 2.12967 2.19350 2.01949 2.07019 2.16111 1.91543 2.20505 1.94314 1.95145 1.93512 1.88529 1.86051 1.88473 1.92665 1.93227 1.82721 1.90169 1.93655 1.93901 0.04984 -3.03441 1.07842 -1.02881 -3.11969 2.31900 -0.16007 -2.27373 0.20716 -0.92216 2.27859 -2.35238 0.84836 -0.00217 -2.61270 2.60897 -0.00156 0.97613 -1.17726 3.10454 -0.21227 -2.36566 1.91614 -2.82989 1.29991 -0.70149 -0.98262 -3.11380 1.16683 0.20647 -1.92471 2.35592 2.82325 0.69207 -1.31049 0.22726 -2.92426 2.37529 -0.77623 -1.89340 1.23826 -0.21035 2.93203 1.90653 -1.23429 -2.35212 0.79026 -0.01189 3.12890 3.14030 -0.00210 -0.97106 -3.08168 1.09718 2.16069 0.05007 -2.05426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000026 0.004104 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.265723e-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 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 11 11 11 12 12 12 10 12 10 4 5 10 5 6 13 7 14 8 15 16 9 17 18 9 11 19 20 21 22 23 24 25 1.41 1.4788 1.2571 1.488 1.4853 1.3873 1.5407 1.5195 1.0984 1.5206 1.0987 1.5241 1.1093 1.1111 1.5176 1.1109 1.1083 1.3603 1.5166 1.099 1.1085 1.1036 1.1084 1.1033 1.1034 1.0996 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 10 4 5 3 3 5 5 6 3 3 4 4 7 4 4 4 8 8 15 5 5 5 9 9 17 6 6 9 7 7 8 1 1 2 8 8 8 20 20 21 1 1 1 23 23 24 1 3 3 4 4 4 4 4 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 12 10 10 6 13 6 13 13 7 14 7 14 14 8 15 16 15 16 16 9 17 18 17 18 18 9 11 11 8 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 114.4335 128.8461 126.8703 117.5512 115.3703 120.4126 116.9376 115.7089 117.4403 115.3209 120.038 117.0826 115.8881 114.7638 109.0483 108.1938 109.5987 109.0139 105.8383 113.9042 108.1257 109.0971 109.6208 109.8759 105.8954 122.7879 115.1886 122.0209 125.6766 115.7003 118.6231 123.8045 109.7383 126.3643 111.3392 111.8152 110.869 108.0134 106.6044 107.9818 110.3881 110.7071 104.68 108.9587 110.9649 111.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 10 10 10 10 10 10 10 4 4 5 5 6 6 13 13 3 3 3 5 5 5 13 13 13 3 3 3 4 4 4 14 14 14 4 4 15 15 16 16 5 5 17 17 18 18 6 6 11 11 6 6 6 9 9 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 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 7 7 8 8 8 8 8 8 8 8 8 10 10 12 12 12 4 4 5 5 10 10 10 10 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 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 2 3 23 24 25 6 13 7 14 1 2 1 2 7 14 7 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 9 11 9 11 9 11 8 19 8 19 8 19 7 19 7 19 20 21 22 20 21 2.8444 -173.8458 61.6816 -59.0507 -178.8493 132.8014 -9.2814 -130.2717 11.9072 -52.7124 130.703 -134.72 48.6954 -0.1106 -149.6685 149.4893 -0.0686 55.8842 -67.4878 177.8413 -12.2053 -135.5773 109.7518 -162.1593 74.4687 -40.2022 -56.2712 -178.3825 66.8901 11.8565 -110.2548 135.0178 161.7617 39.6504 -75.077 13.0552 -167.5156 136.1325 -44.4383 -108.4555 70.9737 -12.0915 167.9602 109.1921 -70.7562 -134.8276 45.2241 -0.6738 179.2732 179.9354 -0.1176 -55.6558 -176.5856 62.8518 123.7783 2.8484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,7,6,8,5,4,10,3,2,1/CRV:3.3,6.3,9.3,11.1/rA:25OO1NCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s6;s7s8;s1s2s3;s8;s1;s4;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.284858 0.000000 2.282875 2.353125 0.000000 2.872606 3.653503 1.497644 0.000000 3.479303 3.226108 1.499206 1.532690 0.000000 3.926333 4.876381 2.552403 1.514945 2.630105 0.000000 4.795562 4.243665 2.553629 2.628391 1.516064 3.011826 0.000000 5.204560 5.684336 3.364756 2.519781 2.900524 1.507901 2.511947 0.000000 5.510200 5.444059 3.355809 2.890572 2.511653 2.507815 1.499142 1.341054 0.000000 1.385661 1.208098 1.416070 2.581907 2.568610 3.784560 3.767380 4.758572 4.742923 0.000000 6.446677 7.128715 4.787820 3.837089 4.381193 2.530344 3.893977 1.496785 2.483462 6.155261 0.000000 1.452822 2.703907 3.616313 4.321285 4.812170 5.346915 6.116777 6.643658 6.923832 2.405280 7.865337 0.000000 2.718715 3.930275 2.241275 1.099940 2.281827 2.204259 3.566057 3.337810 3.818426 2.836995 4.477324 4.071430 0.000000 3.736946 3.234912 2.244369 2.281380 1.099313 3.565818 2.205946 3.825776 3.329036 2.819006 5.256485 4.922480 2.607534 0.000000 3.819870 4.818316 2.632368 2.159200 3.204363 1.116754 3.499566 2.141358 3.075151 3.749346 2.951746 5.139761 2.887233 4.227236 0.000000 4.317089 5.639473 3.421194 2.157495 3.485483 1.108756 3.993088 2.163508 3.348387 4.477349 2.639128 5.674400 2.336120 4.265721 1.772551 0.000000 5.566541 4.746453 3.427077 3.482908 2.159624 3.989169 1.109328 3.343937 2.150216 4.460316 4.593185 6.826075 4.264935 2.340201 4.579368 4.880489 0.000000 4.879912 4.026861 2.637222 3.206960 2.161433 3.506205 1.117184 3.085197 2.138669 3.729964 4.403581 6.094830 4.230310 2.888420 3.659774 4.587469 1.775021 0.000000 6.578988 6.356900 4.384484 3.966566 3.453459 3.504169 2.184763 2.123094 1.088558 5.748524 2.724391 7.980543 4.856035 4.133139 4.021349 4.243992 2.406656 2.661328 0.000000 6.732476 7.616843 5.276337 4.084587 4.777016 2.872301 4.503868 2.152876 3.165718 6.582095 1.098920 8.146840 4.479199 5.520480 3.500503 2.582404 5.107894 5.187218 3.415471 0.000000 7.337188 7.780403 5.495000 4.671180 4.934462 3.486369 4.134267 2.170479 2.636986 6.900789 1.098072 8.763873 5.384315 5.767585 3.865890 3.714258 4.660275 4.580659 2.416376 1.765738 0.000000 6.535097 7.377848 5.062669 4.232340 4.965679 2.755020 4.562302 2.157011 3.250933 6.369338 1.098702 7.889233 4.872498 5.932594 2.779667 2.773092 5.391445 4.881947 3.555217 1.771746 1.764153 0.000000 2.080306 2.916600 3.934638 4.838836 5.291013 5.692062 6.435160 6.951463 7.225350 2.779432 8.141838 1.094480 4.783968 5.541598 5.279587 6.101965 7.207662 6.231742 8.257970 8.535336 9.010454 8.053516 0.000000 2.102524 2.499994 3.978081 4.768513 4.976750 5.981440 6.307615 7.176864 7.290496 2.612692 8.487895 1.095482 4.489688 4.861989 5.898166 6.369290 6.867593 6.297652 8.313413 8.761391 9.336335 8.621425 1.803055 0.000000 2.000643 3.726718 4.282328 4.674006 5.413561 5.596128 6.781967 6.999619 7.442946 3.250162 8.107094 1.094891 4.212994 5.519787 5.422920 5.712948 7.517701 6.873655 8.523568 8.268022 9.076799 8.087909 1.813960 1.816876 0.000000 2.2465716 0.4920990 0.4214461 -9.94545 -9.94315 -9.90206 -9.90182 -9.89925 -9.88762 -9.88403 -1.02497 -0.94142 -0.90103 -0.75297 -0.69810 -0.68373 -0.64737 -0.61228 -0.57956 -0.53568 -0.50688 -0.48726 -0.44778 -0.43384 -0.42181 -0.40729 -0.40510 -0.38683 -0.38507 -0.37939 -0.36445 -0.34975 -0.34670 -0.33441 -0.32690 -0.30702 -0.29836 -0.28417 -0.27919 -0.25011 -0.22883 -0.21561 -0.20188 -0.01917 -0.00409 0.04195 0.05222 0.08531 0.09112 0.10146 0.10713 0.10740 0.11690 0.13766 0.14386 0.15584 0.16023 0.17129 0.17589 0.18062 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1.771413 0.000000 5.719625 4.955628 3.484288 3.290080 2.144134 3.698389 1.110871 3.206162 2.160849 4.610611 4.519584 7.006612 4.030091 2.447017 4.720893 4.043748 0.000000 5.071283 3.967986 2.888552 3.449372 2.154863 3.963531 1.108332 3.339920 2.162208 3.823222 4.607941 6.223849 4.367596 2.669099 4.723070 4.710150 1.771115 0.000000 6.205515 5.904631 4.059385 4.016169 3.524197 3.521315 2.226530 2.119066 1.099010 5.335437 2.709995 7.552849 5.063204 4.418662 4.212958 4.092378 2.645028 2.496937 0.000000 6.551892 7.449893 5.118482 4.293627 5.017517 2.821231 4.619128 2.179993 3.270531 6.391468 1.108484 7.974814 4.983485 5.995261 2.970645 2.730261 5.012809 5.415733 3.516242 0.000000 6.816038 7.264936 5.114763 4.736887 4.996436 3.522188 4.168986 2.182235 2.651672 6.394025 1.103635 8.196031 5.676784 6.032199 3.769167 3.871728 4.647759 4.665241 2.373743 1.789796 0.000000 5.747447 6.695691 4.553435 4.197402 4.905896 2.868000 4.586528 2.174005 3.231856 5.665535 1.108386 7.060076 5.022983 5.987856 2.578249 3.369080 5.316231 5.124504 3.457122 1.777483 1.789358 0.000000 2.130937 2.753215 3.958402 5.031300 5.290171 5.932838 6.369560 6.672414 6.837093 2.728150 7.628510 1.103318 5.048329 5.466420 5.566944 6.796510 7.294516 6.263637 7.632084 8.320599 8.328484 7.221472 0.000000 2.134960 2.687242 4.014614 4.793338 5.058413 5.972565 6.397575 6.959180 7.108442 2.713580 8.103687 1.103362 4.465299 4.923470 5.786319 6.637554 7.135821 6.448773 8.037415 8.652094 8.892590 7.877256 1.796031 0.000000 2.054248 3.806488 4.340666 4.926210 5.633562 5.724558 6.906993 6.794970 7.252412 3.314896 7.673042 1.099557 4.625459 5.805040 5.213027 6.376881 7.763721 7.081313 8.176771 8.155151 8.545485 7.238277 1.815065 1.816620 0.000000 1.8409699 0.5261123 0.4541062 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4556 LenP2D= 15749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.50D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.902091461089 -554.879730205190 0.022361255900 -555.077318861761 -0.197588656571 -555.056506277909 0.020812583851 -555.153096776149 -0.096590498239 -555.173964444680 -0.020867668531 -555.174279201448 -0.000314756769 -555.174387888863 -0.000108687414 -555.174393131693 -0.000005242830 -555.174456226869 -0.000063095176 -555.174455865762 0.000000361107 -555.174456533166 -0.000000667404 -555.174456555956 -0.000000022789 -555.174456566850 -0.000000010894 -555.174456568204 -0.000000001354 -555.174456568268 -0.000000000063 -555.174456568262 0.000000000005 -555.174456568 17 5.530148488333e+02 -2.701590442519e+03 8.904094554925e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.45716082e-01 5.38109871e-01 8.51584329e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011547465 0.012176607 0.008203287 0.035028739 -0.051161363 -0.029214820 0.011359330 -0.004889268 0.009563264 0.004681112 0.001963868 0.000669147 -0.000771761 -0.002229250 -0.004906255 0.003668448 0.006334750 -0.003417378 0.003568764 -0.009728660 -0.007431564 -0.007499077 0.012023206 0.004163070 -0.000715683 -0.013996902 -0.003704845 -0.045778016 0.038256751 0.019845902 -0.009452675 0.001227673 -0.001603157 0.001464571 0.003593209 0.005012335 0.003818120 -0.004499606 -0.003557847 0.004741727 0.004679804 0.000221803 0.000511617 -0.002135279 0.004083056 -0.001660735 -0.001711989 -0.000284140 -0.000288236 0.001745381 0.000215577 0.001245172 -0.001097914 0.005141050 -0.008002216 0.001562802 -0.001182347 -0.000284667 0.003278957 0.005764859 -0.002675958 -0.003242104 -0.001649501 0.001133307 0.006026438 -0.001595718 0.005638883 0.001829290 -0.004574034 0.004949595 -0.002619683 -0.000071500 0.006867104 0.002613283 0.000309755 0.051161363 0.011863404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.187281468301 -555.187320110707 -0.000038642406 -555.187319045555 0.000001065152 -555.187320547850 -0.000001502295 -555.187320575919 -0.000000028069 -555.187320613639 -0.000000037719 -555.187320614642 -0.000000001004 -555.187320614661 -0.000000000019 -555.187320614658 0.000000000003 -555.187320615 9 5.525351786212e+02 -2.697978144299e+03 8.889229949486e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 939524096 MDV= 881857251 LenX= 881857251 LenY= 881835494 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.794901 -18.741909 -14.023310 -10.036427 -9.952732 -9.951727 -9.943049 -9.908782 -9.907735 -9.906694 -9.894373 -9.889275 -1.000162 -0.919382 -0.903237 -0.748481 -0.698719 -0.685144 -0.644436 -0.613082 -0.584947 -0.538733 -0.503578 -0.481598 -0.444851 -0.436211 -0.413223 -0.406077 -0.399178 -0.386334 -0.382388 -0.374375 -0.357179 -0.352885 -0.352095 -0.334896 -0.325104 -0.310165 -0.296889 -0.286520 -0.283336 -0.243455 -0.223963 -0.212088 -0.201142 -0.020109 -0.009160 0.040582 0.057279 0.086127 0.095183 0.095646 0.105728 0.110880 0.117249 0.130580 0.136502 0.142275 0.163859 0.169533 0.173784 0.178934 0.182596 0.186887 0.192169 0.198500 0.201391 0.219978 0.230094 0.232304 0.239617 0.254129 0.259693 0.272723 0.284465 0.287660 0.299444 0.320880 0.326540 0.337264 0.347411 0.356497 0.367764 0.372421 0.374100 0.390739 0.403276 0.410790 0.427644 0.433932 0.469009 0.472212 0.494358 0.504641 0.512820 0.530363 0.546849 0.586355 0.623504 0.636647 0.656519 0.688230 0.724365 0.751891 0.778098 0.790739 0.803582 0.851561 0.861291 0.862382 0.876890 0.904838 0.914676 0.938541 0.981098 0.996601 1.021249 1.032260 1.050986 1.057771 1.065176 1.083468 1.095863 1.127181 1.143132 1.165518 1.225062 1.265955 1.297335 1.340872 1.426821 1.525723 1.658842 1.701318 22.351229 22.401949 22.498377 22.513455 22.570768 22.616211 22.648275 22.674099 22.739066 31.497963 41.506283 41.545460 29.116608 29.117584 22.045100 15.959049 15.957777 15.957711 15.958788 15.957384 15.956156 15.956832 15.956095 15.956202 2.405766 2.655960 2.015963 1.518988 1.599600 1.572256 1.512944 1.643601 1.497395 1.445688 1.399041 1.615463 1.264515 1.355578 1.240079 1.178450 1.668609 1.215890 1.127903 1.684308 1.293609 1.186017 1.082499 1.443680 1.265253 1.799680 1.920789 1.453345 1.490150 2.301682 2.191860 1.984468 1.341277 2.316762 1.394584 2.066162 1.748650 1.528666 1.153645 1.244746 1.329976 1.437535 1.290241 1.274552 1.269363 1.079788 1.096935 1.532069 1.183107 1.116560 1.220155 1.347432 1.313843 1.408970 1.776484 1.232216 1.329298 1.167892 1.627468 1.257614 1.434660 1.579810 1.669783 1.901631 1.421456 2.012734 1.711842 1.858389 1.962808 1.826588 1.914175 1.904476 2.070040 1.900850 1.891525 2.094841 2.328668 1.568068 1.622485 1.852374 2.261612 2.125086 2.943088 2.640406 2.247577 1.734268 2.520527 2.257757 2.298449 2.132879 2.423479 2.291814 2.581957 2.568773 2.407153 2.838007 2.771772 2.774511 2.922200 2.717471 3.025514 3.060822 3.012643 2.974878 2.962048 2.709207 2.536919 2.615742 2.726388 2.611566 2.644903 2.713377 2.655213 2.694372 2.772725 2.659062 2.698233 2.814215 3.995511 2.946853 5.078392 5.325306 57.402200 57.407546 57.402834 57.398625 57.401641 57.397040 57.382164 57.390799 57.388464 80.074721 105.849500 105.844132 5.525351786212D+02 PT1584.700S 2018-04-25T06:02:40.000+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 22 23 24 25 O O N C C C C C C C C C H H H H H H H H H H H H H -0.268295 -0.214875 -0.163624 -0.141847 -0.149230 -0.557762 -0.464219 0.463128 -0.408164 0.180549 -0.832856 -0.497162 0.269460 0.263372 0.244372 0.208323 0.203147 0.244861 0.231653 0.224826 0.231230 0.224142 0.235793 0.244364 0.228814 0.00000 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1.02056 -0.49781 0.48292 0.66013 -0.39214 -0.21134 0.96913 -0.07268 0.05897 -0.11891 -0.15012 -0.16676 0.51115 0.46765 -0.39792 -0.21845 -0.27800 -0.42274 -0.34990 -0.92572 -0.00614 0.36681 -0.53970 0.01490 0.42855 -0.35078 0.29764 -0.36789 -0.85553 0.19272 -0.23477 0.24714 0.06535 -0.28931 0.10647 0.50903 -0.06025 -0.00080 -0.09074 0.30749 0.00396 -0.09147 0.14642 0.24124 0.65377 0.53737 0.09963 -1.06804 0.60977 -0.66206 -0.01529 -0.17771 0.04273 0.02717 0.17092 -0.07274 0.06981 -0.20105 -0.12694 0.16353 0.75389 0.25313 2.01177 -0.76693 -0.02296 -1.01973 0.01393 0.04010 0.13574 -0.12584 -0.36506 0.01050 0.29798 0.07691 -0.02980 0.01086 -0.07582 -0.08340 0.00737 -0.00086 -0.00176 -0.00015 -0.00189 -0.03996 0.03838 0.01614 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13240 0.85931 0.95212 0.88715 1.04327 1.11788 1.25254 0.25149 0.32443 0.46168 1.13253 0.85918 0.97549 0.85004 1.19954 1.12513 1.05432 0.36070 0.34351 0.36005 1.15941 0.83075 0.84477 0.75778 0.97220 1.00810 1.04849 0.07135 0.20720 0.24441 1.17437 0.81413 0.75156 0.55874 0.88354 0.87875 0.82989 0.13174 0.01860 0.10451 1.17436 0.81415 0.75065 0.56144 0.88395 0.84950 0.85985 0.12438 0.04312 0.07836 1.17424 0.81415 0.72579 0.66196 0.87182 0.90809 0.90965 0.10140 0.18256 0.14534 1.17424 0.81421 0.72739 0.64742 0.86836 0.90258 0.91716 0.08075 0.15206 0.14448 1.17445 0.81411 0.75415 0.37270 0.83991 0.89561 0.81767 -0.05163 -0.07453 0.02229 1.17441 0.81412 0.74406 0.55651 0.86229 0.88602 0.84586 0.19464 0.10376 0.22083 1.17453 0.81433 0.80288 0.19258 0.85682 0.80764 0.80330 0.10399 0.09441 0.15479 1.17421 0.81431 0.72428 0.73572 0.89874 0.90662 0.92025 0.19152 0.21643 0.23055 1.17437 0.81435 0.75191 0.66567 0.69407 0.96554 0.96832 0.06262 0.19430 0.20189 0.51501 0.23269 0.51462 0.22648 0.50764 0.26755 0.50778 0.28229 0.50776 0.28296 0.50808 0.26240 0.51597 0.27050 0.50843 0.27593 0.51076 0.26203 0.50723 0.26642 0.51022 0.24910 0.51049 0.25147 0.51379 0.25774 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.282283 -0.260504 -0.144454 -0.145820 -0.139753 -0.495001 -0.428660 0.435259 -0.402513 0.194741 -0.812639 -0.493037 0.252296 0.258906 0.224807 0.209932 0.209282 0.229518 0.213532 0.215640 0.227206 0.226349 0.240677 0.238046 0.228474 0.00000 -5.77719481e-01 4.10335052e-01 9.29645221e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4684 1.0430 2.3629 2.9711 -66.0001 -68.8996 -71.4494 6.8531 4.1061 -2.1560 2.7829 -0.1166 -2.6663 6.8531 4.1061 -2.1560 35.9774 0.3862 26.6982 -3.7335 35.0414 9.3069 -1.6672 3.0680 9.7660 -13.6943 -2263.6168 -618.4625 -266.1526 87.2915 77.4421 8.5459 -44.4954 36.6545 -36.7837 -502.2668 -449.3782 -152.3347 -32.1711 23.5871 4.3617 0 -555.1873206 9.079E-9 5.887E-5 2.0690224,-0.0866638,-1.9823586,5.0951372,3.0527963,-1.6029666 C01 [X(C9H13N1O2)] -0.5777195 0.4103351 0.9296452 @ -0.000012831 -0.000114797 -0.000046217 0.000023180 -0.000127169 -0.000036857 -0.000126280 0.000038933 0.000053264 0.000163646 -0.000183161 -0.000038640 0.000032663 0.000079493 0.000045709 -0.000046501 0.000051498 -0.000019620 -0.000052865 -0.000078838 -0.000040050 -0.000032589 0.000068238 0.000025582 0.000011995 -0.000060330 -0.000014299 0.000114326 0.000257405 0.000044910 -0.000002826 0.000002158 -0.000017066 -0.000096866 -0.000020516 0.000028466 -0.000043445 0.000044394 0.000014940 -0.000022052 -0.000025013 -0.000036027 0.000025040 -0.000008895 0.000008581 0.000003929 -0.000022307 -0.000001021 -0.000010622 0.000022864 -0.000010733 0.000020014 0.000029691 0.000006335 -0.000026220 0.000027417 -0.000012646 0.000005038 0.000019193 0.000030904 0.000000748 -0.000001846 0.000000179 0.000011471 0.000026382 0.000012163 0.000011965 0.000005370 -0.000018738 0.000021413 -0.000024570 0.000011030 0.000027670 -0.000005591 0.000009850 154.10179999999997 AuxInfo=1/0/N:11,12,9,7,6,8,5,4,10,3,2,1/CRV:3.3,6.3,9.3,11.1/rA:25OO1NCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s6;s7s8;s1s2s3;s8;s1;s4;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000282141 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,12,9,7,6,8,5,4,10,3,2,1/CRV:3.3,6.3,9.3,11.1/rA:25OO1NCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s6;s7s8;s1s2s3;s8;s1;s4;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1624.inp" -scrdir="/scratch/" chk=000282141-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 000282141 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 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000283 0.000086 0.034445 0.012655 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.635397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.3325986619 146 340 146 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 25 25 25 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,7,6,8,5,4,10,3,2,1/CRV:3.3,6.3,9.3,11.1/rA:25OO1NCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s6;s7s8;s1s2s3;s8;s1;s4;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353892 0.000000 2.287827 2.360729 0.000000 3.010515 3.646666 1.487992 0.000000 3.602912 3.161081 1.485286 1.540704 0.000000 3.964772 4.909345 2.571897 1.519509 2.655735 0.000000 4.853278 4.188152 2.569028 2.651701 1.520609 3.071099 0.000000 4.933977 5.408431 3.115835 2.563578 2.952492 1.524100 2.561489 0.000000 5.258932 5.116733 3.095790 2.920826 2.546657 2.533494 1.517580 1.360267 0.000000 1.410031 1.257092 1.387324 2.593917 2.569719 3.785526 3.755028 4.462638 4.434461 0.000000 5.996368 6.711061 4.456190 3.919048 4.463865 2.567204 3.955109 1.516617 2.517574 5.722054 0.000000 1.478778 2.738419 3.635239 4.458022 4.901648 5.435501 6.153491 6.382932 6.651498 2.428979 7.398669 0.000000 2.947544 3.867822 2.195756 1.098448 2.261353 2.227914 3.570744 3.527425 3.964213 2.835136 4.782644 4.273741 0.000000 3.891259 3.084181 2.192942 2.263219 1.098672 3.575421 2.231186 3.997407 3.513725 2.798507 5.513516 5.010296 2.538520 0.000000 3.698156 5.083341 2.895609 2.154008 3.455230 1.109318 3.969805 2.165109 3.324869 3.870421 2.718017 5.093288 2.661524 4.371610 0.000000 4.735961 5.764696 3.487707 2.144232 3.291026 1.111094 3.691605 2.158896 3.170239 4.645938 2.907890 6.179725 2.446884 4.032836 1.771413 0.000000 5.719625 4.955628 3.484288 3.290080 2.144134 3.698388 1.110871 3.206162 2.160849 4.610611 4.519584 7.006611 4.030091 2.447017 4.720893 4.043747 0.000000 5.071283 3.967986 2.888552 3.449373 2.154864 3.963532 1.108332 3.339921 2.162208 3.823221 4.607941 6.223848 4.367596 2.669100 4.723070 4.710150 1.771115 0.000000 6.205516 5.904632 4.059385 4.016170 3.524197 3.521315 2.226530 2.119066 1.099010 5.335437 2.709995 7.552849 5.063204 4.418662 4.212958 4.092378 2.645028 2.496938 0.000000 6.551893 7.449894 5.118482 4.293627 5.017517 2.821231 4.619128 2.179992 3.270531 6.391468 1.108484 7.974814 4.983485 5.995261 2.970645 2.730262 5.012809 5.415733 3.516242 0.000000 6.816039 7.264937 5.114764 4.736887 4.996437 3.522188 4.168986 2.182235 2.651673 6.394025 1.103635 8.196031 5.676784 6.032200 3.769167 3.871729 4.647759 4.665242 2.373744 1.789795 0.000000 5.747448 6.695691 4.553435 4.197401 4.905896 2.868000 4.586528 2.174005 3.231856 5.665534 1.108385 7.060076 5.022982 5.987856 2.578249 3.369080 5.316230 5.124504 3.457121 1.777482 1.789358 0.000000 2.130937 2.753215 3.958401 5.031299 5.290170 5.932838 6.369559 6.672414 6.837093 2.728150 7.628510 1.103317 5.048328 5.466420 5.566944 6.796510 7.294515 6.263637 7.632084 8.320599 8.328484 7.221471 0.000000 2.134959 2.687242 4.014614 4.793338 5.058413 5.972565 6.397575 6.959181 7.108442 2.713580 8.103687 1.103363 4.465299 4.923470 5.786320 6.637554 7.135820 6.448772 8.037415 8.652094 8.892590 7.877256 1.796030 0.000000 2.054248 3.806489 4.340666 4.926210 5.633562 5.724558 6.906993 6.794970 7.252412 3.314896 7.673042 1.099557 4.625459 5.805041 5.213027 6.376881 7.763721 7.081313 8.176771 8.155150 8.545485 7.238277 1.815066 1.816621 0.000000 C9H13NO2 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 0 154.10179999999997 AuxInfo=1/0/N:11,12,9,7,6,8,5,4,10,3,2,1/CRV:3.3,6.3,9.3,11.1/rA:25OO1NCCCCC3C3C3CCHHHHHHHHHHHHH/rB:;;s3;s3s4;s4;s5;s6;s7s8;s1s2s3;s8;s1;s4;s5;s6;s6;s7;s7;s9;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8409694 0.5261122 0.4541062 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= 4851 NPrTT= 24601 LenC2= 4556 LenP2D= 15749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.50D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -554.921027982200 -554.855799096515 0.065228885685 -555.071752837930 -0.215953741415 -555.027059002838 0.044693835092 -555.157803030211 -0.130744027374 -555.186604166482 -0.028801136270 -555.187070325048 -0.000466158566 -555.187247701637 -0.000177376589 -555.187254994398 -0.000007292761 -555.187287247662 -0.000032253264 -555.187286060515 0.000001187147 -555.187287625232 -0.000001564717 -555.187287614118 0.000000011114 -555.187287641437 -0.000000027318 -555.187287645896 -0.000000004459 -555.187287646010 -0.000000000114 -555.187287646018 -0.000000000008 -555.187287646029 -0.000000000011 -555.187287646 18 5.525353599376e+02 -2.697978602255e+03 8.889233560097e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 939524096 MDV= 881857007 LenX= 881857007 LenY= 881835250 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178135. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.83D-15 1.28D-09 XBig12= 1.77D+02 7.44D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.83D-15 1.28D-09 XBig12= 5.63D+01 2.20D+00. 75 vectors produced by pass 2 Test12= 5.83D-15 1.28D-09 XBig12= 1.48D-01 5.12D-02. 75 vectors produced by pass 3 Test12= 5.83D-15 1.28D-09 XBig12= 3.75D-05 7.92D-04. 44 vectors produced by pass 4 Test12= 5.83D-15 1.28D-09 XBig12= 2.52D-09 4.36D-06. 3 vectors produced by pass 5 Test12= 5.83D-15 1.28D-09 XBig12= 2.95D-13 6.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 347 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.854 -0.537 115.101 0.950 -5.878 78.545 179.606 -8.807 224.087 7.917 -24.417 131.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT915.100S 2018-04-25T06:06:37.000+02:00 -18.79490 -18.74190 -14.02329 -10.03642 -9.95272 -9.95172 -9.94305 -9.90876 -9.90773 -9.90670 -9.89435 -9.88928 -1.00016 -0.91938 -0.90323 -0.74848 -0.69872 -0.68514 -0.64443 -0.61308 -0.58494 -0.53873 -0.50357 -0.48160 -0.44485 -0.43621 -0.41322 -0.40607 -0.39918 -0.38633 -0.38239 -0.37437 -0.35718 -0.35288 -0.35209 -0.33489 -0.32510 -0.31016 -0.29689 -0.28652 -0.28333 -0.24345 -0.22396 -0.21208 -0.20113 -0.02010 -0.00916 0.04058 0.05729 0.08614 0.09518 0.09565 0.10571 0.11091 0.11725 0.13058 0.13650 0.14228 0.16388 0.16954 0.17379 0.17893 0.18259 0.18688 0.19217 0.19851 0.20139 0.21999 0.23009 0.23231 0.23961 0.25416 0.25969 0.27272 0.28447 0.28768 0.29947 0.32089 0.32655 0.33728 0.34742 0.35649 0.36776 0.37244 0.37414 0.39074 0.40327 0.41080 0.42764 0.43392 0.46905 0.47225 0.49440 0.50464 0.51281 0.53037 0.54686 0.58635 0.62351 0.63665 0.65651 0.68822 0.72438 0.75191 0.77812 0.79075 0.80360 0.85159 0.86132 0.86238 0.87688 0.90486 0.91467 0.93855 0.98110 0.99662 1.02125 1.03227 1.05099 1.05777 1.06518 1.08348 1.09587 1.12718 1.14313 1.16554 1.22507 1.26598 1.29734 1.34089 1.42683 1.52573 1.65884 1.70133 22.35124 22.40196 22.49838 22.51346 22.57077 22.61621 22.64828 22.67410 22.73909 31.49799 41.50628 41.54547 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 O O N C C C C C C C C C H H H H H H H H H H H H H -0.282315 -0.260527 -0.144401 -0.145788 -0.139832 -0.494931 -0.428671 0.435501 -0.402869 0.194783 -0.812748 -0.493008 0.252271 0.258904 0.224823 0.209931 0.209299 0.229544 0.213592 0.215669 0.227216 0.226370 0.240671 0.238035 0.228483 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.282315 -0.260527 -0.144401 0.106483 0.119072 -0.060178 0.010172 0.435501 -0.189277 0.194783 -0.143493 0.214181 0.00000 6.03321925e-01 -5.97686161e-01 8.03343058e-01 1.27853602e+02 -5.37010880e-01 1.15101290e+02 9.50098061e-01 -5.87766740e+00 7.85450524e+01 -12.8398 -5.4668 -0.0008 -0.0007 -0.0005 5.7506 47.1684 66.0119 86.5192 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 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 47.1417 65.9751 86.5176 95.1737 115.1260 170.7275 185.4050 235.1411 258.6088 275.5796 311.1740 330.6007 425.3389 468.0186 498.8810 543.4602 573.6289 687.2902 704.0630 733.0317 789.8058 798.7926 844.5805 887.5177 919.7000 939.9037 969.5395 983.1411 1022.1031 1034.9728 1051.8141 1066.8359 1087.6283 1116.0211 1131.7947 1146.6810 1167.2911 1196.7735 1212.2762 1227.6073 1279.3211 1313.3031 1347.3687 1355.9764 1376.6318 1394.5336 1420.7143 1436.9290 1446.6727 1450.0544 1453.4323 1462.0530 1469.2135 1472.0200 1633.5103 1706.2789 2955.5606 2960.2203 2961.1386 2999.7218 3002.6998 3009.8584 3029.9229 3080.4618 3088.9163 3099.6986 3102.0191 3105.3435 3141.1275 3.3494 3.7351 1.2811 3.8645 2.6156 1.3204 2.7668 2.4122 2.9787 3.3188 3.0721 2.3419 2.1985 4.5523 5.2842 5.6529 4.0609 9.1754 5.0988 4.6261 1.6335 2.2055 2.4586 4.2730 2.0160 2.1886 2.6547 2.1629 1.8616 1.4331 1.8222 2.2780 1.9003 1.2589 1.6418 1.4562 2.0599 1.8330 1.2112 1.3373 1.7815 1.5191 1.6251 1.9695 1.7986 1.2410 1.4889 1.6834 1.1263 1.0506 1.2208 1.0475 1.0615 1.0658 10.4982 6.6661 1.0550 1.0435 1.0625 1.0296 1.0969 1.0962 1.0968 1.0981 1.0872 1.1041 1.0912 1.0919 1.1044 0.0044 0.0096 0.0056 0.0206 0.0204 0.0227 0.0560 0.0786 0.1174 0.1485 0.1753 0.1508 0.2343 0.5875 0.7749 0.9837 0.7873 2.5536 1.4892 1.4646 0.6004 0.8291 1.0333 1.9831 1.0047 1.1391 1.4703 1.2317 1.1458 0.9045 1.1877 1.5275 1.3245 0.9238 1.2391 1.1281 1.6537 1.5468 1.0488 1.1874 1.7179 1.5437 1.7382 2.1336 2.0082 1.4219 1.7706 2.0478 1.3888 1.3015 1.5194 1.3193 1.3500 1.3607 16.5047 11.4346 5.4298 5.3878 5.4890 5.4585 5.8270 5.8508 5.9323 6.1393 6.1120 6.2505 6.1863 6.2040 6.4204 0.1809 1.8504 1.6198 1.0053 3.7817 4.0553 1.7901 2.9049 20.4451 4.8647 5.0915 1.0941 5.1135 0.4684 5.3639 2.0941 4.1878 18.0939 4.7044 7.5298 26.6955 3.1422 2.3828 16.5773 3.3252 4.2236 1.9400 0.2232 77.3836 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