Gaussian 09 GINC-KIMIK2027 CBGUSER 000104074 EM64L-G09RevD.01 29-Jul-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 196.07069999999993 0 1 AuxInfo=1/0/N:14,11,10,9,12,8,13,6,4,3,2,5,7,1/CRV:7.3,13.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s5s10;s1s7s12;s6s11;s8;s9;s10;s11;s12;s14;s14;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15865.inp" -scrdir="/scratch/" chk=000104074.chk nprocshared=4 mem=7GB #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 000104074 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 14 14 8 13 9 22 10 23 11 24 12 25 14 26 13 9 11 15 10 16 12 17 14 18 13 19 20 21 1.4454 1.3607 1.4299 0.9727 1.431 0.9726 1.4258 0.9725 1.4201 0.9726 1.4237 0.9724 1.2261 1.5324 1.5245 1.0986 1.5339 1.0955 1.5264 1.0968 1.5222 1.0958 1.5125 1.0954 1.094 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 11 12 14 1 1 1 9 9 11 2 2 2 8 8 10 3 3 3 9 9 12 4 4 4 8 8 14 5 5 5 10 10 13 1 1 7 6 6 6 11 11 20 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 22 23 24 25 26 9 11 15 11 15 15 8 10 16 10 16 16 9 12 17 12 17 17 8 14 18 14 18 18 10 13 19 13 19 19 7 12 12 11 20 21 20 21 21 118.7377 107.8489 107.3677 108.0478 108.2266 107.544 109.9407 107.304 108.2567 112.8918 109.2869 109.0437 108.8287 108.3499 106.6538 111.4025 110.4371 111.006 107.7592 108.0285 106.3755 112.4673 110.7406 111.1822 108.7508 108.4017 107.6016 111.3627 111.608 108.9924 108.5494 109.2231 106.6659 111.1558 112.2193 108.8923 122.0448 114.2994 123.6338 108.8404 108.1315 107.114 112.4635 111.3716 108.7293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 13 13 13 8 8 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 1 1 1 11 11 11 15 15 15 1 1 1 9 9 9 15 15 15 2 2 2 8 8 8 16 16 16 3 3 3 9 9 9 17 17 17 4 4 4 8 8 8 18 18 18 5 5 10 10 19 19 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 13 13 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 9 11 15 7 12 8 10 16 9 12 17 8 14 18 10 13 19 11 20 21 2 10 16 2 10 16 2 10 16 4 14 18 4 14 18 4 14 18 3 12 17 3 12 17 3 12 17 5 13 19 5 13 19 5 13 19 6 20 21 6 20 21 6 20 21 1 7 1 7 1 7 50.2289 173.3523 -69.0898 -179.4329 2.2152 -58.8226 62.463 -177.9711 179.6993 57.9477 -61.5046 -59.6239 61.5981 179.3323 -57.5162 63.8272 -178.6353 61.8184 -60.6309 -177.6545 66.8245 -52.5755 -176.4194 -52.9544 -172.3544 63.8018 -174.4884 66.1117 -57.7322 -179.0348 61.5756 -60.4835 -57.7493 -177.139 60.8019 63.922 -55.4676 -177.5267 127.5387 -113.5066 11.5728 -112.7772 6.1775 131.2569 10.7437 129.6985 -105.2221 -77.3576 162.4939 40.2776 163.8454 43.6968 -78.5195 39.008 -81.1406 156.6431 61.6711 -178.5342 -56.1958 -178.7318 -58.9371 63.4013 -55.1718 64.623 -173.0386 -170.4363 11.2415 -50.6879 130.99 73.4375 -104.8846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5476 LenP2D= 18801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.55D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00355 0.00431 0.00461 0.00786 0.01005 0.01145 0.01220 0.01347 0.01697 0.02725 0.03441 0.04112 0.04260 0.04371 0.04802 0.05079 0.05281 0.05457 0.05659 0.06021 0.06145 0.06545 0.06781 0.07215 0.07509 0.08199 0.08313 0.11506 0.11756 0.13689 0.14636 0.15910 0.15977 0.16232 0.16352 0.16716 0.17204 0.17734 0.18106 0.19195 0.19553 0.19832 0.21172 0.22216 0.24843 0.27411 0.28171 0.29668 0.30479 0.31167 0.32130 0.33832 0.34036 0.34093 0.34174 0.34240 0.34267 0.34472 0.35074 0.38514 0.41252 0.41560 0.42167 0.43795 0.44129 0.52743 0.52837 0.52889 0.53020 0.54999 0.90569 RFO step: Lambda=-1.96848646D-07. 1 2 3 0.00136514 0.00000113 0.00000000 0.00000230 0.00000216 0.00000216 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 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.86444 2.63971 2.77627 1.87697 2.76207 1.87405 2.77156 1.88215 2.73915 1.88314 2.79619 1.87171 2.35874 2.91512 2.89284 2.09158 2.93251 2.07895 2.94215 2.09459 2.91260 2.10006 2.89193 2.10201 2.08809 2.08433 2.01518 1.90718 1.89602 1.85148 1.89054 1.91268 1.87897 1.85535 1.90426 1.99468 1.92787 1.89971 1.92847 1.94569 1.84143 1.93264 1.90746 1.90562 1.87840 1.91108 1.94139 1.95049 1.89717 1.88593 1.81853 1.91064 1.92093 1.98179 1.91207 1.91748 1.92024 1.94456 1.90349 1.95340 1.85984 1.87930 2.11725 2.01301 2.15291 1.88873 1.95561 1.82479 1.94793 1.92958 1.91346 0.92386 3.06846 -1.16876 -3.07806 0.05733 -0.90409 1.25290 -2.96380 -3.08672 1.07293 -1.01032 -2.80017 -0.67487 1.43435 -2.28469 -0.10771 1.96442 1.42630 -0.72873 -2.79979 1.08712 -1.07739 3.10594 -0.96940 -3.13391 1.04942 -3.11847 1.00021 -1.09965 3.00028 0.92278 -1.22813 -1.21294 2.99275 0.84184 0.95128 -1.12621 3.00606 2.30711 -1.87726 0.20262 -1.82146 0.27735 2.35724 0.27949 2.37831 -1.82499 -1.36128 2.75001 0.69993 2.84233 0.67043 -1.37964 0.75580 -1.41609 2.81702 0.90192 3.06158 -1.08688 2.92585 -1.19767 0.93705 -1.20939 0.95027 3.08500 -3.04578 0.08948 -0.88749 2.24776 1.15088 -1.99706 0.00015 -0.00006 0.00002 0.00002 -0.00006 0.00000 -0.00005 -0.00004 0.00000 -0.00001 0.00004 -0.00001 0.00008 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00002 -0.00007 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00004 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00004 -0.00005 -0.00004 0.00004 -0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00046 0.00016 0.00010 -0.00009 0.00002 -0.00027 0.00014 -0.00007 -0.00002 0.00028 0.00002 0.00022 0.00000 0.00006 -0.00001 0.00012 0.00000 0.00003 0.00006 -0.00036 0.00013 0.00035 -0.00010 0.00002 0.00002 -0.00021 -0.00022 -0.00004 -0.00004 -0.00004 -0.00009 -0.00010 0.00008 -0.00020 0.00001 0.00007 0.00011 0.00000 -0.00008 -0.00004 0.00012 -0.00003 0.00003 0.00014 0.00006 0.00017 0.00006 -0.00029 -0.00014 0.00010 0.00021 0.00001 0.00006 -0.00015 -0.00021 -0.00031 -0.00015 0.00020 -0.00027 0.00011 0.00046 -0.00004 0.00045 -0.00042 -0.00025 0.00024 -0.00032 -0.00020 0.00029 0.00024 0.00067 0.00068 0.00075 -0.00082 -0.00097 0.00008 0.00018 0.00014 0.00214 0.00195 0.00198 -0.00156 -0.00132 -0.00145 -0.00222 -0.00290 -0.00229 0.00126 0.00153 0.00131 0.00020 0.00023 0.00014 0.00016 0.00018 0.00010 -0.00005 -0.00003 -0.00012 0.00032 -0.00003 0.00031 0.00026 -0.00009 0.00025 0.00045 0.00010 0.00044 -0.00092 -0.00072 -0.00104 -0.00089 -0.00069 -0.00102 -0.00084 -0.00064 -0.00096 -0.00016 0.00046 -0.00002 -0.00041 0.00021 -0.00027 0.00000 0.00062 0.00014 0.00042 0.00042 0.00079 0.00072 0.00072 0.00109 0.00042 0.00041 0.00078 0.00130 0.00115 0.00058 0.00043 0.00084 0.00070 0.00038 0.00011 -0.00002 -0.00002 -0.00013 -0.00001 0.00000 -0.00017 0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00008 -0.00012 -0.00002 0.00009 0.00001 0.00007 0.00001 -0.00003 -0.00001 -0.00012 0.00002 0.00001 0.00002 -0.00004 -0.00009 0.00009 0.00027 0.00009 0.00000 -0.00007 -0.00004 -0.00002 0.00003 0.00009 0.00002 -0.00008 0.00016 -0.00014 0.00000 0.00010 -0.00004 -0.00004 -0.00006 0.00005 0.00005 0.00008 -0.00008 -0.00002 0.00020 -0.00014 0.00005 -0.00020 0.00010 0.00005 -0.00005 0.00003 -0.00011 0.00005 0.00004 0.00009 -0.00006 -0.00003 -0.00007 0.00003 -0.00007 0.00008 0.00012 -0.00010 0.00050 0.00047 0.00045 -0.00052 -0.00057 -0.00026 -0.00021 -0.00026 -0.00013 -0.00013 -0.00003 -0.00018 -0.00003 0.00013 0.00118 0.00104 0.00108 0.00078 0.00071 0.00085 0.00052 0.00037 0.00036 0.00060 0.00046 0.00045 0.00049 0.00035 0.00033 -0.00054 -0.00080 -0.00081 -0.00065 -0.00090 -0.00092 -0.00050 -0.00076 -0.00077 -0.00077 -0.00084 -0.00085 -0.00076 -0.00083 -0.00084 -0.00066 -0.00073 -0.00074 0.00066 0.00077 0.00075 0.00072 0.00083 0.00081 0.00064 0.00075 0.00073 0.00006 0.00010 0.00012 0.00019 0.00024 0.00025 0.00004 0.00008 0.00010 0.00007 0.00002 0.00001 -0.00004 0.00003 -0.00001 0.00059 -0.00035 0.00014 0.00008 -0.00022 0.00000 -0.00027 -0.00003 -0.00003 0.00000 0.00030 -0.00001 0.00020 -0.00009 -0.00006 -0.00002 0.00021 0.00001 0.00010 0.00008 -0.00039 0.00011 0.00023 -0.00008 0.00003 0.00003 -0.00025 -0.00031 0.00004 0.00023 0.00005 -0.00009 -0.00017 0.00004 -0.00022 0.00004 0.00016 0.00013 -0.00008 0.00007 -0.00018 0.00013 0.00007 -0.00002 0.00010 0.00000 0.00022 0.00012 -0.00021 -0.00022 0.00007 0.00041 -0.00013 0.00011 -0.00035 -0.00011 -0.00027 -0.00020 0.00023 -0.00037 0.00015 0.00051 0.00005 0.00040 -0.00045 -0.00032 0.00027 -0.00039 -0.00012 0.00041 0.00014 0.00117 0.00114 0.00121 -0.00134 -0.00154 -0.00018 -0.00003 -0.00012 0.00201 0.00181 0.00195 -0.00174 -0.00136 -0.00131 -0.00104 -0.00186 -0.00121 0.00204 0.00223 0.00216 0.00072 0.00060 0.00050 0.00076 0.00064 0.00054 0.00044 0.00032 0.00022 -0.00022 -0.00083 -0.00050 -0.00039 -0.00099 -0.00067 -0.00005 -0.00066 -0.00033 -0.00169 -0.00155 -0.00189 -0.00165 -0.00152 -0.00185 -0.00150 -0.00137 -0.00170 0.00051 0.00124 0.00073 0.00031 0.00104 0.00054 0.00064 0.00137 0.00086 0.00048 0.00052 0.00091 0.00091 0.00095 0.00134 0.00045 0.00049 0.00088 0.00136 0.00117 0.00059 0.00039 0.00088 0.00068 2.86503 2.63936 2.77641 1.87706 2.76185 1.87406 2.77129 1.88211 2.73912 1.88314 2.79648 1.87169 2.35894 2.91504 2.89278 2.09155 2.93273 2.07897 2.94225 2.09466 2.91221 2.10017 2.89216 2.10192 2.08812 2.08436 2.01493 1.90687 1.89606 1.85171 1.89059 1.91259 1.87880 1.85539 1.90404 1.99472 1.92802 1.89984 1.92838 1.94576 1.84125 1.93277 1.90752 1.90560 1.87849 1.91108 1.94161 1.95061 1.89697 1.88571 1.81860 1.91105 1.92079 1.98190 1.91172 1.91737 1.91998 1.94436 1.90372 1.95303 1.85999 1.87981 2.11730 2.01341 2.15245 1.88841 1.95588 1.82440 1.94781 1.92999 1.91360 0.92503 3.06960 -1.16756 -3.07941 0.05579 -0.90427 1.25287 -2.96391 -3.08471 1.07474 -1.00837 -2.80191 -0.67623 1.43303 -2.28573 -0.10956 1.96322 1.42834 -0.72650 -2.79764 1.08784 -1.07679 3.10644 -0.96864 -3.13327 1.04996 -3.11803 1.00052 -1.09943 3.00006 0.92195 -1.22863 -1.21332 2.99176 0.84118 0.95123 -1.12687 3.00573 2.30542 -1.87881 0.20074 -1.82311 0.27584 2.35539 0.27799 2.37694 -1.82670 -1.36078 2.75124 0.70067 2.84264 0.67147 -1.37910 0.75644 -1.41473 2.81788 0.90240 3.06210 -1.08598 2.92677 -1.19672 0.93839 -1.20894 0.95077 3.08587 -3.04441 0.09065 -0.88691 2.24815 1.15175 -1.99637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000023 0.007294 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.252652e-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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 14 14 8 13 9 22 10 23 11 24 12 25 14 26 13 9 11 15 10 16 12 17 14 18 13 19 20 21 1.5158 1.3969 1.4691 0.9933 1.4616 0.9917 1.4666 0.996 1.4495 0.9965 1.4797 0.9905 1.2482 1.5426 1.5308 1.1068 1.5518 1.1001 1.5569 1.1084 1.5413 1.1113 1.5303 1.1123 1.105 1.103 -DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 8 9 10 11 12 14 1 1 1 9 9 11 2 2 2 8 8 10 3 3 3 9 9 12 4 4 4 8 8 14 5 5 5 10 10 13 1 1 7 6 6 6 11 11 20 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 22 23 24 25 26 9 11 15 11 15 15 8 10 16 10 16 16 9 12 17 12 17 17 8 14 18 14 18 18 10 13 19 13 19 19 7 12 12 11 20 21 20 21 21 115.4612 109.2734 108.6338 106.0817 108.3197 109.5886 107.6573 106.3037 109.1061 114.2868 110.4586 108.8454 110.4929 111.4797 105.5062 110.7321 109.2892 109.184 107.6242 109.4968 111.2336 111.7549 108.6999 108.0558 104.1941 109.4715 110.0609 113.5481 109.5537 109.8633 110.0219 111.4153 109.0617 111.9216 106.5608 107.676 121.3097 115.3369 123.3524 108.2165 112.0483 104.5526 111.6079 110.557 109.633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 13 13 13 8 8 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 1 1 1 11 11 11 15 15 15 1 1 1 9 9 9 15 15 15 2 2 2 8 8 8 16 16 16 3 3 3 9 9 9 17 17 17 4 4 4 8 8 8 18 18 18 5 5 10 10 19 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 8 8 13 13 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 9 11 15 7 12 8 10 16 9 12 17 8 14 18 10 13 19 11 20 21 2 10 16 2 10 16 2 10 16 4 14 18 4 14 18 4 14 18 3 12 17 3 12 17 3 12 17 5 13 19 5 13 19 5 13 19 6 20 21 6 20 21 6 20 21 1 7 1 7 1 52.933 175.8096 -66.9653 -176.36 3.2847 -51.8004 71.7858 -169.8131 -176.8561 61.4741 -57.887 -160.4379 -38.6671 82.182 -130.9032 -6.1711 112.553 81.7212 -41.753 -160.4162 62.2875 -61.7296 177.9573 -55.5426 -179.5598 60.1272 -178.6751 57.3077 -63.0053 171.9034 52.8714 -70.3664 -69.4961 171.472 48.2341 54.5046 -64.5273 172.2348 132.1878 -107.5592 11.6095 -104.3619 15.8912 135.0598 16.0138 136.2669 -104.5645 -77.9959 157.5637 40.1033 162.8534 38.413 -79.0474 43.3043 -81.1361 161.4035 51.6759 175.4155 -62.2739 167.639 -68.6214 53.6892 -69.293 54.4467 176.7573 -174.5101 5.1266 -50.8495 128.7871 65.9404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.07069999999993 AuxInfo=1/0/N:14,11,10,9,12,8,13,6,4,3,2,5,7,1/CRV:7.3,13.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s5s10;s1s7s12;s6s11;s8;s9;s10;s11;s12;s14;s14;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.900770 0.000000 4.073054 3.436873 0.000000 3.643400 3.319918 4.833082 0.000000 3.614917 4.445000 2.953606 6.344971 0.000000 4.164272 5.098155 7.057947 2.798349 7.661115 0.000000 2.263969 4.322844 4.739089 5.883986 2.688216 6.217306 0.000000 1.445353 2.409790 3.434659 2.398889 4.079313 3.754248 3.555873 0.000000 2.438833 1.429899 2.395756 2.903878 3.750220 4.943840 4.014246 1.532366 0.000000 2.865269 2.403872 1.430965 4.361186 2.392874 6.251798 3.535118 2.533104 1.533935 0.000000 2.392488 2.864580 4.734412 1.425841 5.569289 2.396608 4.651201 1.524516 2.547500 3.898461 0.000000 2.415216 3.456967 2.393688 4.953775 1.420080 6.301270 2.417784 2.680875 2.544133 1.526449 4.189546 0.000000 1.360735 3.396369 3.718681 4.796297 2.391403 5.507197 1.226149 2.414926 2.859296 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2.528878 5.769205 1.956144 2.582206 6.609567 4.613077 4.692902 2.240047 5.919867 2.836927 6.348220 6.859479 3.841292 2.953376 6.705811 0.000000 4.210505 4.902103 7.284955 3.123863 7.781134 0.972424 6.183351 3.960259 5.020156 6.350784 2.559401 6.469709 5.558777 1.951227 4.469533 5.296604 6.892636 2.335842 6.589963 2.286411 2.837316 4.899546 8.117072 3.681244 7.901872 0.000000 1.1346876 0.4447211 0.3635632 -18.77913 -18.76307 -10.05441 -9.99692 -9.99628 -9.98891 -9.98315 -9.97459 -9.95275 -1.06572 -1.00172 -0.99200 -0.97662 -0.97197 -0.96687 -0.94776 -0.75973 -0.74668 -0.68176 -0.64433 -0.60849 -0.59265 -0.55583 -0.53525 -0.51407 -0.50782 -0.48274 -0.47841 -0.46597 -0.43944 -0.43540 -0.42820 -0.42011 -0.40449 -0.39510 -0.38801 -0.37059 -0.35269 -0.32941 -0.31820 -0.30992 -0.30367 -0.29241 -0.28827 -0.27136 -0.26529 -0.25146 -0.24590 -0.23746 -0.22170 -0.07642 0.00139 0.00915 0.01787 0.03571 0.04672 0.05652 0.06408 0.08127 0.09000 0.10403 0.10953 0.11943 0.12504 0.14686 0.15614 0.16573 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4.287717 5.311163 2.202459 4.991639 3.921114 1.104972 3.349958 4.857878 5.946163 2.511653 4.954536 0.000000 3.153951 4.984048 5.826632 2.737512 6.298059 2.055768 5.143168 2.787825 4.278317 5.234886 2.187689 4.933741 4.318705 1.102981 2.618132 4.568297 6.121748 3.103674 4.517122 1.804584 0.000000 2.475921 0.993251 4.090351 4.108930 4.352662 5.294086 3.567227 2.598696 2.026876 2.777084 3.140805 3.386557 2.889885 4.276083 3.631083 2.886532 2.652123 2.647526 4.159715 4.163413 4.953956 0.000000 4.748196 4.330912 0.991707 5.649672 2.753639 7.905717 5.010769 4.206448 3.301664 2.011498 5.586147 2.645972 4.123688 6.710639 3.985969 3.379553 2.381252 6.010089 2.736643 7.041181 6.602712 4.740168 0.000000 4.368854 4.428677 5.668172 0.995988 7.274277 2.197977 6.669407 3.206335 3.956289 5.348181 1.988049 5.831308 5.601591 2.438600 3.346392 3.639836 6.132397 2.498811 5.574435 3.478234 2.745280 4.858507 6.631539 0.000000 3.761631 4.898281 4.003646 6.838833 0.996515 7.992972 2.198548 4.520081 4.364691 3.180819 5.959812 2.000529 2.373618 6.533887 4.577876 5.260220 3.159418 6.255089 2.698706 6.266691 6.493542 4.505071 3.738794 7.714330 0.000000 4.555021 5.286920 7.490156 3.308826 8.196926 0.990464 6.630341 4.246723 5.318854 6.696068 2.807338 6.809694 5.947945 2.037933 4.714460 5.500073 7.301666 2.739122 6.752211 2.334782 2.872480 5.233097 8.390618 2.758567 8.315646 0.000000 1.0814678 0.4282199 0.3558349 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5451 LenP2D= 18642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.91D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -799.165253421255 -799.261212225466 -0.095958804211 -799.372251068379 -0.111038842913 -798.418118660119 0.954132408260 -799.402519390969 -0.984400730850 -799.499502544083 -0.096983153115 -799.503020776781 -0.003518232698 -799.503457898190 -0.000437121409 -799.503494119539 -0.000036221349 -799.503495191562 -0.000001072022 -799.503403405209 0.000091786353 -799.503403272189 0.000000133019 -799.503403555007 -0.000000282817 -799.503403604336 -0.000000049329 -799.503403619478 -0.000000015142 -799.503403619820 -0.000000000342 -799.503403619829 -0.000000000009 -799.503403619837 -0.000000000008 -799.503403620 18 7.972806577604e+02 -3.927393138979e+03 1.305751262831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.08682226e-01 1.90730373e-01 1.49825494e-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 26 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.021880255 -0.020375875 -0.016005892 -0.011182065 0.017342483 -0.019480694 -0.008395480 0.020777838 0.013401634 -0.003286065 0.025528080 -0.015202337 0.024831468 0.001405612 0.023118132 -0.027707263 0.001421094 0.011751561 0.005843175 -0.022392920 -0.014100783 -0.002308218 0.017738835 0.008101723 0.003603077 -0.000178661 0.002418521 -0.010143144 0.009126735 0.017997397 0.004416712 -0.015633046 0.008216008 -0.000175710 -0.005734139 -0.014433396 0.009363413 -0.000217671 0.011998356 0.006898228 -0.011842599 -0.003808157 -0.000358393 0.001157879 0.009699754 0.001022177 0.001996225 0.000712017 -0.001215753 -0.007773929 -0.013670019 0.002250584 0.004783569 -0.004978843 -0.001487751 0.005658667 0.005237661 0.011907955 -0.007463504 0.000490322 -0.000437056 0.001691936 0.007035994 0.002305530 -0.014639319 -0.011716133 0.017869267 0.000549548 0.006495660 -0.003171202 0.003802531 0.018057494 0.007381280 -0.005641628 -0.015524171 -0.005944513 -0.001087742 -0.015811808 0.027707263 0.011682228 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.541727438550 -799.541756626240 -0.000029187690 -799.541752630698 0.000003995541 -799.541757346559 -0.000004715861 -799.541757492244 -0.000000145685 -799.541757503297 -0.000000011054 -799.541757504227 -0.000000000930 -799.541757504259 -0.000000000032 -799.541757504244 0.000000000015 -799.541757504 9 7.961153401279e+02 -3.889789393110e+03 1.288018928541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V -18.843402 -18.797982 -18.791320 -18.786661 -18.783461 -18.780958 -18.770742 -10.062736 -9.995006 -9.994062 -9.981589 -9.978974 -9.975038 -9.966582 -1.043381 -0.980772 -0.965793 -0.962133 -0.949980 -0.944371 -0.934275 -0.750466 -0.733410 -0.675551 -0.632073 -0.590340 -0.574717 -0.533087 -0.522751 -0.502456 -0.488816 -0.475678 -0.461822 -0.450050 -0.433109 -0.426472 -0.416094 -0.404340 -0.401476 -0.384244 -0.374640 -0.367791 -0.351504 -0.313397 -0.311516 -0.305937 -0.303059 -0.298279 -0.288803 -0.271649 -0.261827 -0.255174 -0.245462 -0.235291 -0.229417 -0.083423 -0.015155 0.009300 0.020369 0.035738 0.053301 0.067997 0.077949 0.085981 0.087869 0.100655 0.105490 0.114549 0.123229 0.126635 0.149257 0.151487 0.155449 0.168691 0.172172 0.179755 0.192481 0.209203 0.222028 0.237550 0.254603 0.270579 0.280379 0.295143 0.302827 0.328880 0.336163 0.342243 0.345938 0.358436 0.360202 0.383376 0.387525 0.391096 0.425089 0.439052 0.443968 0.447718 0.461279 0.479823 0.492424 0.525791 0.577097 0.583673 0.611567 0.630404 0.639795 0.643754 0.679137 0.698715 0.708291 0.726322 0.754170 0.780849 0.783504 0.793997 0.809975 0.818930 0.831829 0.842643 0.859472 0.871869 0.896842 0.914799 0.924320 0.945799 0.954634 0.965438 0.977309 1.007667 1.022614 1.038106 1.050000 1.066152 1.085312 1.120424 1.135561 1.181320 1.198412 1.217708 1.249591 1.326239 1.472909 1.585810 1.601057 1.655056 1.657959 1.715801 1.776963 1.781973 22.350394 22.443104 22.527972 22.548730 22.559950 22.611439 22.649633 41.442627 41.468693 41.483497 41.487299 41.506567 41.517941 41.546159 29.115441 29.117106 29.119214 29.117811 29.118077 29.118091 29.118456 15.955766 15.957293 15.956828 15.958470 15.957784 15.958020 15.958561 2.456722 2.590753 2.452657 2.456709 2.661177 2.640061 2.644566 1.837549 1.755974 1.777620 1.713102 1.886400 1.696248 1.728825 1.441760 1.439504 1.314764 1.684650 1.715075 1.666268 1.835087 1.456154 1.803278 1.753370 2.027551 1.668977 1.643226 1.691241 1.963282 2.308849 2.242063 2.059305 2.245745 2.255486 2.249257 2.339376 2.278762 2.294801 2.289715 2.290107 2.274734 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105.842881 7.961153401279D+02 PT2730.700S 2017-07-29T01:34:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O C C C C C C C H H H H H H H H H H H H -0.195897 -0.400865 -0.428069 -0.384281 -0.390027 -0.391689 -0.164764 -0.201038 -0.137099 -0.179345 -0.123379 -0.279415 0.112290 -0.378760 0.238149 0.313465 0.252689 0.266170 0.313786 0.233317 0.204707 0.339490 0.364122 0.331422 0.345622 0.339399 0.00000 -18.78096 -18.77074 -10.06274 -9.99501 -9.99406 -9.98159 -9.97897 -9.97504 -9.96658 -1.04338 -0.98077 -0.96579 -0.96213 -0.94998 -0.94437 -0.93427 -0.75047 -0.73341 -0.67555 -0.63207 -0.59034 -0.57472 -0.53309 -0.52275 -0.50246 -0.48882 -0.47568 -0.46182 -0.45005 -0.43311 -0.42647 -0.41609 -0.40434 -0.40148 -0.38424 -0.37464 -0.36779 -0.35150 -0.31340 -0.31152 -0.30594 -0.30306 -0.29828 -0.28880 -0.27165 -0.26183 -0.25517 -0.24546 -0.23529 -0.22942 -0.08342 -0.01516 0.00930 0.02037 0.03574 0.05330 0.06800 0.07795 0.08598 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1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85922 0.95191 0.90862 1.06157 1.10664 1.23751 0.23415 0.31850 0.43101 1.13237 0.85942 0.94813 0.91674 1.33838 1.09524 0.99917 0.52842 0.31621 0.29084 1.13235 0.85945 0.94637 0.91746 1.06638 1.16963 1.20231 0.29130 0.43085 0.42946 1.13235 0.85948 0.94322 0.92561 1.05949 1.10712 1.27202 0.29337 0.39389 0.47578 1.13232 0.85947 0.94266 0.91440 1.00642 1.12132 1.32045 0.31357 0.34748 0.49565 1.13237 0.85949 0.94692 0.90988 1.01005 1.31576 1.10514 0.30293 0.52992 0.33643 1.13256 0.85913 0.97934 0.85732 1.24169 1.08340 1.04353 0.40636 0.25650 0.35662 1.17450 0.81387 0.75100 0.58385 0.89467 0.70094 0.93845 0.03194 0.01269 0.21747 1.17441 0.81397 0.74125 0.57856 0.88310 0.96521 0.71133 0.03471 0.22563 0.02904 1.17445 0.81401 0.74342 0.55651 0.90422 0.77664 0.86435 0.13016 0.02373 0.08327 1.17441 0.81398 0.74251 0.55114 0.86092 0.77776 0.91839 0.10149 0.01612 0.12958 1.17437 0.81399 0.74029 0.57594 0.73906 0.89417 0.94679 0.04465 0.09006 0.21921 1.17460 0.81393 0.80075 0.25575 0.80851 0.87769 0.76188 0.12211 0.08322 0.14562 1.17440 0.81418 0.74250 0.62821 0.69440 0.92235 0.97064 0.04088 0.15587 0.24598 0.51039 0.22955 0.50652 0.17280 0.50851 0.24201 0.51229 0.26079 0.50560 0.23508 0.51174 0.25184 0.51375 0.25377 0.48575 0.16647 0.48236 0.15104 0.47313 0.15379 0.47011 0.15675 0.48631 0.16052 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 O O O O O O O C C C C C C C H H H H H H H H H H H H -0.241562 -0.424930 -0.445561 -0.462324 -0.453746 -0.448887 -0.216441 -0.119372 -0.157225 -0.070770 -0.086321 -0.238546 0.155946 -0.389416 0.260066 0.320680 0.249478 0.226917 0.259323 0.236424 0.232487 0.347780 0.366601 0.373082 0.373145 0.353174 0.00000 -3.69765024e-01 -5.52430007e-01 -1.35510017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9398 -1.4041 -0.3444 1.7244 -77.3436 -95.9617 -82.7312 5.7018 6.6504 0.5969 8.0019 -10.6162 2.6143 5.7018 6.6504 0.5969 -22.4140 -10.0876 -2.4638 -5.8913 1.7312 -39.5593 -0.5853 -16.1035 8.0911 -8.7116 -2450.7579 -975.4476 -336.5184 -17.8345 205.9253 17.4364 -22.4164 50.2856 14.8710 -516.6125 -481.0809 -231.0134 50.6094 39.0022 3.0668 0 -799.5417575 6.073E-9 5.054E-5 5.9491877,-7.892874,1.9436863,4.2391568,4.9444278,0.443792 C01 [X(C7H12O7)] -0.369765 -0.55243 -0.13551 @ 0.000106562 -0.000150735 -0.000089423 -0.000038052 0.000038136 -0.000027196 -0.000008611 -0.000065466 -0.000022321 -0.000031722 -0.000058731 -0.000051945 -0.000007280 -0.000000236 -0.000034471 -0.000038603 0.000062756 0.000009897 0.000050827 -0.000064579 0.000001014 -0.000071583 0.000152923 0.000033539 -0.000019675 -0.000041806 0.000008482 0.000041388 0.000068154 0.000051143 -0.000067472 -0.000011576 0.000130656 0.000039229 -0.000010387 0.000089932 -0.000143222 0.000085578 -0.000004704 0.000118661 0.000008646 -0.000058304 0.000007595 -0.000007581 -0.000004787 0.000003371 0.000004744 -0.000015404 0.000003906 -0.000026547 -0.000023244 0.000012895 0.000019359 -0.000018434 0.000003357 0.000006610 -0.000009652 0.000024553 0.000001250 -0.000003010 -0.000044209 -0.000011497 0.000019702 0.000009405 -0.000026199 0.000008652 0.000000973 0.000016308 -0.000018221 0.000036571 0.000026400 0.000000415 0.000005424 0.000005173 0.000007814 0.000005713 -0.000020697 0.000019869 196.07069999999993 AuxInfo=1/0/N:14,11,10,9,12,8,13,6,4,3,2,5,7,1/CRV:7.3,13.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s5s10;s1s7s12;s6s11;s8;s9;s10;s11;s12;s14;s14;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000104074 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H12O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.07069999999993 0 1 AuxInfo=1/0/N:14,11,10,9,12,8,13,6,4,3,2,5,7,1/CRV:7.3,13.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s5s10;s1s7s12;s6s11;s8;s9;s10;s11;s12;s14;s14;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16780.inp" -scrdir="/scratch/" chk=000104074-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 000104074 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 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000214 0.000065 0.032088 0.008420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.757315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.1133194937 164 384 164 55 55 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 26 26 26 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 0 196.07069999999993 AuxInfo=1/0/N:14,11,10,9,12,8,13,6,4,3,2,5,7,1/CRV:7.3,13.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s5s10;s1s7s12;s6s11;s8;s9;s10;s11;s12;s14;s14;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909515 0.000000 4.145368 3.574907 0.000000 3.687552 3.615480 4.683424 0.000000 3.723994 4.546132 3.070730 6.352894 0.000000 4.292642 5.270118 7.012636 2.773239 7.810466 0.000000 2.306811 4.263649 4.838686 5.950723 2.764956 6.440233 0.000000 1.515796 2.474849 3.387160 2.365492 4.144993 3.826063 3.632901 0.000000 2.468972 1.469140 2.432689 2.995592 3.819899 5.028204 4.012182 1.542618 0.000000 2.952664 2.497226 1.461627 4.365540 2.463811 6.344667 3.589958 2.546107 1.551818 0.000000 2.438009 2.980883 4.684817 1.466648 5.654343 2.447622 4.741627 1.530825 2.581796 3.938341 0.000000 2.474433 3.502107 2.465635 4.921772 1.449497 6.396614 2.449553 2.704598 2.573537 1.556919 4.222969 0.000000 1.396872 3.380970 3.791279 4.820496 2.462287 5.662128 1.248194 2.463617 2.862639 2.558318 3.732021 1.530344 0.000000 2.871798 4.355855 5.880035 2.456345 6.380682 1.479678 5.008372 2.569871 3.954411 5.110393 1.541280 4.989371 4.213375 0.000000 2.149645 3.434365 3.221778 2.538257 4.100962 4.086664 3.980945 1.106817 2.190499 2.774978 2.159413 2.686883 2.792063 2.844490 0.000000 3.429174 2.057389 2.405773 2.673513 4.589551 5.152265 5.082221 2.170525 1.100134 2.177252 2.830459 3.397630 3.899317 4.299329 2.536424 0.000000 3.515027 2.477514 2.130354 5.164787 2.573095 7.072588 3.726921 3.368478 2.177071 1.108407 4.646030 2.173086 2.962227 5.863888 3.796898 2.806690 0.000000 2.758689 2.554565 5.110750 2.122314 6.017177 2.774935 4.920962 2.171906 2.747692 4.202805 1.111302 4.658590 4.034725 2.185063 3.078397 3.050222 4.676138 0.000000 2.776082 4.150619 2.523087 4.704720 2.095579 6.194105 3.106224 2.718535 2.937415 2.156045 4.194131 1.112333 2.147781 4.807851 2.247158 3.542495 3.048689 4.866923 0.000000 2.622632 4.491058 6.284036 3.426191 6.282274 2.153586 4.474569 2.919961 4.287717 5.311163 2.202460 4.991639 3.921114 1.104972 3.349958 4.857878 5.946162 2.511653 4.954536 0.000000 3.153951 4.984047 5.826632 2.737512 6.298059 2.055768 5.143168 2.787824 4.278316 5.234885 2.187688 4.933740 4.318704 1.102980 2.618131 4.568296 6.121747 3.103673 4.517122 1.804584 0.000000 2.475921 0.993251 4.090352 4.108930 4.352662 5.294086 3.567227 2.598696 2.026876 2.777084 3.140805 3.386557 2.889885 4.276083 3.631083 2.886532 2.652123 2.647526 4.159715 4.163412 4.953955 0.000000 4.748196 4.330913 0.991706 5.649671 2.753639 7.905717 5.010769 4.206448 3.301663 2.011497 5.586147 2.645972 4.123687 6.710640 3.985969 3.379553 2.381251 6.010089 2.736643 7.041181 6.602711 4.740168 0.000000 4.368855 4.428677 5.668172 0.995989 7.274277 2.197977 6.669407 3.206335 3.956289 5.348181 1.988048 5.831307 5.601591 2.438600 3.346392 3.639836 6.132397 2.498811 5.574436 3.478234 2.745280 4.858507 6.631539 0.000000 3.761630 4.898282 4.003646 6.838834 0.996515 7.992972 2.198548 4.520081 4.364691 3.180819 5.959812 2.000530 2.373618 6.533887 4.577876 5.260220 3.159419 6.255089 2.698706 6.266691 6.493541 4.505072 3.738795 7.714331 0.000000 4.555022 5.286920 7.490157 3.308827 8.196926 0.990464 6.630342 4.246723 5.318854 6.696068 2.807338 6.809694 5.947946 2.037933 4.714460 5.500073 7.301666 2.739122 6.752212 2.334782 2.872480 5.233097 8.390618 2.758567 8.315646 0.000000 C7H12O7 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 0 196.07069999999993 AuxInfo=1/0/N:14,11,10,9,12,8,13,6,4,3,2,5,7,1/CRV:7.3,13.1/rA:26OOOOOOO1CCCCCC3CHHHHHHHHHHHH/rB:;;;;;;s1;s2s8;s3s9;s4s8;s5s10;s1s7s12;s6s11;s8;s9;s10;s11;s12;s14;s14;s2;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0814677 0.4282199 0.3558349 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= 5886 NPrTT= 30220 LenC2= 5451 LenP2D= 18642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.91D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -799.231942854374 -799.317143151896 -0.085200297522 -799.411739396721 -0.094596244825 -798.508101593191 0.903637803529 -799.447965145315 -0.939863552123 -799.537279201439 -0.089314056124 -799.541126268172 -0.003847066733 -799.541827788287 -0.000701520114 -799.541865559947 -0.000037771660 -799.541869070547 -0.000003510600 -799.541791843157 0.000077227390 -799.541791831401 0.000000011756 -799.541791957147 -0.000000125746 -799.541792021040 -0.000000063893 -799.541792040044 -0.000000019004 -799.541792040650 -0.000000000605 -799.541792040665 -0.000000000015 -799.541792040661 0.000000000003 -799.541792041 18 7.961151778223e+02 -3.889789012073e+03 1.288018722716e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.40D-15 1.23D-09 XBig12= 1.14D+02 4.06D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.40D-15 1.23D-09 XBig12= 4.58D+01 1.89D+00. 78 vectors produced by pass 2 Test12= 7.40D-15 1.23D-09 XBig12= 1.14D-01 3.25D-02. 78 vectors produced by pass 3 Test12= 7.40D-15 1.23D-09 XBig12= 5.92D-05 6.96D-04. 55 vectors produced by pass 4 Test12= 7.40D-15 1.23D-09 XBig12= 6.00D-09 9.41D-06. 5 vectors produced by pass 5 Test12= 7.40D-15 1.23D-09 XBig12= 4.85D-13 5.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 372 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.751 6.145 98.339 -2.297 6.618 76.201 174.094 21.366 175.985 -0.381 22.590 130.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1173.300S 2017-07-29T01:40:09.000+02:00 -18.84341 -18.79799 -18.79132 -18.78666 -18.78346 -18.78097 -18.77074 -10.06274 -9.99501 -9.99407 -9.98159 -9.97898 -9.97504 -9.96658 -1.04338 -0.98077 -0.96580 -0.96213 -0.94998 -0.94437 -0.93427 -0.75047 -0.73341 -0.67555 -0.63207 -0.59034 -0.57472 -0.53309 -0.52275 -0.50246 -0.48882 -0.47568 -0.46182 -0.45005 -0.43311 -0.42647 -0.41610 -0.40434 -0.40148 -0.38425 -0.37464 -0.36779 -0.35151 -0.31340 -0.31152 -0.30594 -0.30306 -0.29828 -0.28881 -0.27165 -0.26183 -0.25517 -0.24546 -0.23529 -0.22941 -0.08343 -0.01516 0.00930 0.02037 0.03574 0.05330 0.06799 0.07795 0.08598 0.08787 0.10065 0.10549 0.11455 0.12323 0.12663 0.14925 0.15149 0.15545 0.16869 0.17217 0.17975 0.19248 0.20920 0.22203 0.23755 0.25459 0.27057 0.28038 0.29514 0.30282 0.32888 0.33616 0.34223 0.34593 0.35843 0.36021 0.38338 0.38752 0.39109 0.42508 0.43905 0.44396 0.44771 0.46127 0.47981 0.49242 0.52579 0.57709 0.58367 0.61156 0.63040 0.63979 0.64375 0.67913 0.69871 0.70828 0.72632 0.75417 0.78085 0.78350 0.79400 0.80997 0.81893 0.83183 0.84264 0.85946 0.87187 0.89684 0.91480 0.92432 0.94580 0.95464 0.96544 0.97731 1.00766 1.02262 1.03810 1.04999 1.06615 1.08531 1.12043 1.13555 1.18131 1.19841 1.21770 1.24958 1.32623 1.47291 1.58581 1.60105 1.65505 1.65795 1.71580 1.77696 1.78196 22.35039 22.44310 22.52797 22.54873 22.55995 22.61144 22.64963 41.44263 41.46869 41.48350 41.48730 41.50657 41.51794 41.54615 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 O O O O O O O C C C C C C C H H H H H H H H H H H H -0.241547 -0.424935 -0.445531 -0.462346 -0.453729 -0.448885 -0.216436 -0.119415 -0.157222 -0.070876 -0.086264 -0.238544 0.155940 -0.389437 0.260079 0.320681 0.249511 0.226905 0.259335 0.236429 0.232490 0.347779 0.366604 0.373086 0.373150 0.353178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O O C C C C C C C -0.241547 -0.077156 -0.078927 -0.089261 -0.080578 -0.095707 -0.216436 0.140664 0.163459 0.178635 0.140642 0.020791 0.155940 0.079482 0.00000 -3.72329451e-01 5.51858837e-01 1.30357249e-01 1.17751191e+02 6.14478387e+00 9.83394136e+01 -2.29711743e+00 6.61803128e+00 7.62005782e+01 -9.4363 -6.0314 0.0006 0.0006 0.0007 6.4314 42.2437 63.1458 73.6038 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 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 42.1777 63.1356 73.5895 91.1241 99.4995 135.8396 213.5332 237.4342 247.6457 252.1361 282.6391 301.9648 308.5940 323.6054 335.7433 348.1534 368.9987 404.7903 435.2553 473.8795 495.9845 523.7181 531.4339 581.0713 628.6600 651.0286 761.3286 825.9764 864.9939 880.1175 917.1609 940.7954 983.2091 1002.8043 1017.8620 1026.2683 1039.5265 1053.1424 1080.1856 1093.4076 1130.7456 1161.9670 1185.1860 1205.7030 1226.8121 1248.7684 1263.6437 1270.0916 1283.6257 1296.8153 1312.7953 1328.3867 1329.9471 1348.0679 1360.7099 1367.8281 1384.3708 1416.5485 1453.6779 1657.3410 2951.8937 2969.0425 3008.9938 3019.2082 3030.0350 3097.2698 3106.3564 3475.6130 3490.4540 3526.1184 3557.4888 3570.2557 5.8311 6.8016 4.2706 7.2411 5.5049 4.3912 5.5898 4.7359 4.3438 5.0673 3.5152 1.1895 2.7292 2.5518 2.3089 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