Gaussian 09 GINC-KIMIK2079 CBGUSER 000263361 EM64L-G09RevD.01 6-Mar-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 192.08199999999994 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:22O1O1OOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29755.inp" -scrdir="/scratch/" chk=000263361.chk nprocshared=4 mem=3GB #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 000263361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 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 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 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 10 10 11 12 13 21 14 22 13 14 8 11 13 15 12 14 16 10 11 17 18 12 19 20 1.2025 1.2025 1.3665 1.0005 1.3665 1.0005 1.2073 1.2074 1.5324 1.55 1.5145 1.1303 1.5501 1.5145 1.1303 1.5217 1.5047 1.1123 1.1215 1.5047 1.1123 1.1215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 8 8 8 11 11 13 7 7 7 12 12 14 10 10 10 11 11 17 9 9 9 12 12 19 1 1 7 2 2 8 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 22 11 13 15 13 15 15 12 14 16 14 16 16 11 17 18 17 18 18 12 19 20 19 20 20 7 9 9 8 10 10 5 7 7 6 8 8 112.9983 113.0 112.7477 109.8238 109.4002 109.1415 107.3824 108.2207 112.7416 109.8281 109.3992 109.1478 107.3807 108.2189 112.5562 110.6808 110.5976 109.8966 107.9386 104.8563 112.5592 110.679 110.5999 109.8956 107.9357 104.8566 119.7258 124.389 115.8714 119.7248 124.3879 115.8733 121.2357 109.3386 129.424 121.2337 109.3379 129.4266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 11 11 11 13 13 13 15 15 15 8 8 13 13 15 15 8 8 11 11 15 15 7 7 14 14 16 16 7 7 12 12 16 16 11 11 11 17 17 17 18 18 18 10 10 17 17 18 18 9 9 19 19 20 20 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 5 7 6 8 12 14 16 12 14 16 12 14 16 1 9 1 9 1 9 3 5 3 5 3 5 2 10 2 10 2 10 4 6 4 6 4 6 12 19 20 12 19 20 12 19 20 1 7 1 7 1 7 2 8 2 8 2 8 -1.4606 178.9773 -1.458 178.9767 -51.2154 70.7367 -170.6217 70.7297 -167.3182 -48.6766 -170.6285 -48.6764 69.9652 -154.8378 23.8663 82.8329 -98.463 -34.2624 144.4417 109.6704 -69.8449 -126.2592 54.2255 -9.6961 170.7886 -154.8144 23.8847 82.8504 -98.4505 -34.2451 144.454 109.666 -69.8528 -126.2642 54.217 -9.7008 170.7804 -58.1381 178.4481 62.685 178.4476 55.0338 -60.7293 62.6852 -60.7286 -176.4917 -151.4593 29.9044 -27.6092 153.7545 86.2051 -92.4312 -151.4844 29.8846 -27.6352 153.7337 86.1774 -92.4537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4753 LenP2D= 16859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.24D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00436 0.00464 0.00574 0.00909 0.00984 0.01740 0.02133 0.02134 0.02392 0.03253 0.04040 0.04152 0.04426 0.04907 0.04930 0.05222 0.05497 0.06132 0.06639 0.06740 0.09546 0.09809 0.09851 0.11803 0.13273 0.15196 0.16000 0.16678 0.18011 0.20034 0.21249 0.22770 0.24850 0.24999 0.25001 0.25368 0.25558 0.26922 0.27169 0.27276 0.30037 0.30539 0.30816 0.30948 0.31191 0.31428 0.31457 0.31495 0.32136 0.32367 0.32592 0.45022 0.47605 0.47856 0.51663 0.73212 1.00523 1.01215 1.03592 RFO step: Lambda=-2.60115941D-07. 1 2 3 0.00226444 0.00000377 0.00000000 0.00000770 0.00000716 0.00000716 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.36240 2.36243 2.62565 1.88282 2.62566 1.88282 2.36865 2.36865 2.92562 2.96476 2.88227 2.08367 2.96478 2.88224 2.08368 2.91874 2.88234 2.08627 2.09341 2.88230 2.08625 2.09339 1.91857 1.91857 1.97297 1.92456 1.94720 1.88923 1.84784 1.87774 1.97310 1.92441 1.94722 1.88905 1.84794 1.87782 1.99413 1.93913 1.92796 1.88485 1.85059 1.86035 1.99404 1.93924 1.92786 1.88487 1.85062 1.86039 2.09974 2.14771 2.03573 2.09971 2.14775 2.03571 2.14644 1.94012 2.19653 2.14648 1.94013 2.19648 -0.04700 3.08051 -0.04708 3.08045 -0.88921 1.22793 -2.96971 1.22817 -2.93789 -0.85234 -2.96949 -0.85235 1.23319 -2.69946 0.44719 1.44651 -1.69003 -0.56269 2.58396 2.52074 -0.63543 -1.59596 1.53106 0.39356 -2.76260 -2.69899 0.44657 1.44720 -1.69042 -0.56205 2.58351 2.52022 -0.63593 -1.59652 1.53051 0.39306 -2.76308 -0.88725 -3.02507 1.19719 -3.02502 1.12035 -0.94058 1.19730 -0.94052 -3.00145 -2.70602 0.43037 -0.53893 2.59746 1.44959 -1.69721 -2.70651 0.43100 -0.53932 2.59819 1.44927 -1.69641 -0.00012 -0.00014 0.00006 0.00000 0.00005 0.00001 -0.00008 -0.00007 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00003 0.00002 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00014 -0.00014 0.00021 0.00007 0.00021 0.00007 -0.00004 -0.00004 -0.00022 0.00004 -0.00018 0.00014 0.00005 -0.00019 0.00014 -0.00006 0.00004 0.00002 0.00005 0.00003 0.00002 0.00004 -0.00017 -0.00017 -0.00010 -0.00003 0.00015 0.00010 -0.00003 -0.00009 -0.00009 -0.00010 0.00018 0.00004 0.00001 -0.00004 -0.00031 0.00002 0.00009 0.00000 0.00017 0.00005 -0.00034 0.00005 0.00009 0.00003 0.00015 0.00006 0.00014 0.00013 -0.00025 0.00018 0.00019 -0.00024 -0.00018 0.00001 0.00018 -0.00017 0.00002 0.00016 0.00010 0.00023 0.00019 0.00011 -0.00055 -0.00063 -0.00063 -0.00052 -0.00060 -0.00060 -0.00055 -0.00063 -0.00063 0.00074 -0.00059 0.00078 -0.00055 0.00085 -0.00048 0.00110 0.00123 0.00101 0.00115 0.00099 0.00112 0.00004 0.00055 0.00019 0.00071 0.00022 0.00073 0.00111 0.00102 0.00096 0.00088 0.00097 0.00089 -0.00155 -0.00137 -0.00152 -0.00134 -0.00116 -0.00131 -0.00147 -0.00129 -0.00145 0.00021 0.00158 0.00003 0.00140 0.00017 0.00154 0.00095 0.00042 0.00080 0.00027 0.00095 0.00042 -0.00021 -0.00025 0.00013 -0.00002 0.00012 -0.00002 -0.00013 -0.00012 0.00010 0.00018 -0.00009 -0.00012 0.00011 -0.00002 -0.00015 0.00021 -0.00006 -0.00006 -0.00007 -0.00003 -0.00006 -0.00004 -0.00022 -0.00019 0.00015 0.00006 -0.00019 0.00016 -0.00027 0.00008 0.00001 0.00033 -0.00025 0.00038 -0.00045 -0.00004 -0.00071 0.00030 -0.00013 0.00019 0.00040 0.00000 -0.00057 0.00015 -0.00004 0.00015 0.00040 -0.00006 0.00005 0.00024 -0.00030 0.00005 0.00023 -0.00028 -0.00010 -0.00007 0.00016 -0.00017 -0.00006 0.00024 -0.00040 -0.00059 -0.00062 -0.00017 0.00045 0.00118 0.00119 0.00081 0.00154 0.00155 0.00082 0.00155 0.00156 -0.00187 -0.00086 -0.00216 -0.00116 -0.00220 -0.00119 0.00181 0.00162 0.00215 0.00196 0.00196 0.00177 -0.00207 -0.00152 -0.00276 -0.00222 -0.00268 -0.00213 0.00180 0.00227 0.00228 0.00275 0.00193 0.00240 -0.00307 -0.00297 -0.00297 -0.00303 -0.00293 -0.00293 -0.00313 -0.00303 -0.00303 0.00307 0.00204 0.00312 0.00208 0.00339 0.00235 0.00326 0.00270 0.00318 0.00261 0.00338 0.00281 -0.00036 -0.00038 0.00034 0.00005 0.00033 0.00005 -0.00017 -0.00016 -0.00012 0.00022 -0.00027 0.00002 0.00016 -0.00021 -0.00001 0.00015 -0.00002 -0.00004 -0.00002 0.00001 -0.00004 0.00000 -0.00039 -0.00036 0.00005 0.00003 -0.00004 0.00026 -0.00029 -0.00001 -0.00007 0.00023 -0.00007 0.00042 -0.00044 -0.00008 -0.00103 0.00033 -0.00004 0.00019 0.00058 0.00004 -0.00091 0.00020 0.00005 0.00018 0.00056 0.00000 0.00019 0.00037 -0.00057 0.00018 0.00037 -0.00056 -0.00028 -0.00006 0.00034 -0.00035 -0.00005 0.00040 -0.00031 -0.00036 -0.00043 -0.00005 -0.00010 0.00055 0.00056 0.00028 0.00094 0.00095 0.00026 0.00092 0.00093 -0.00113 -0.00146 -0.00139 -0.00171 -0.00135 -0.00167 0.00291 0.00285 0.00316 0.00311 0.00295 0.00289 -0.00203 -0.00097 -0.00257 -0.00151 -0.00246 -0.00139 0.00290 0.00329 0.00324 0.00363 0.00290 0.00328 -0.00462 -0.00434 -0.00449 -0.00437 -0.00409 -0.00424 -0.00461 -0.00432 -0.00448 0.00328 0.00362 0.00314 0.00348 0.00356 0.00389 0.00421 0.00312 0.00397 0.00288 0.00432 0.00323 2.36204 2.36204 2.62599 1.88287 2.62599 1.88287 2.36848 2.36848 2.92551 2.96498 2.88200 2.08369 2.96495 2.88204 2.08367 2.91889 2.88232 2.08623 2.09338 2.88230 2.08621 2.09340 1.91818 1.91820 1.97303 1.92458 1.94716 1.88949 1.84755 1.87773 1.97303 1.92464 1.94715 1.88947 1.84749 1.87774 1.99311 1.93946 1.92793 1.88504 1.85117 1.86039 1.99313 1.93944 1.92791 1.88505 1.85117 1.86039 2.09993 2.14809 2.03516 2.09990 2.14812 2.03516 2.14616 1.94006 2.19687 2.14613 1.94009 2.19687 -0.04730 3.08015 -0.04751 3.08040 -0.88931 1.22848 -2.96915 1.22845 -2.93695 -0.85139 -2.96922 -0.85144 1.23412 -2.70059 0.44573 1.44513 -1.69174 -0.56404 2.58229 2.52364 -0.63258 -1.59279 1.53417 0.39651 -2.75971 -2.70102 0.44561 1.44463 -1.69193 -0.56450 2.58212 2.52312 -0.63264 -1.59328 1.53414 0.39596 -2.75980 -0.89188 -3.02941 1.19269 -3.02939 1.11626 -0.94482 1.19269 -0.94484 -3.00593 -2.70274 0.43398 -0.53579 2.60093 1.45314 -1.69332 -2.70229 0.43412 -0.53535 2.60106 1.45359 -1.69318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000144 0.000028 0.007196 0.002265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.052919e-06 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 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 9 10 10 10 11 12 13 21 14 22 13 14 8 11 13 15 12 14 16 10 11 17 18 12 19 20 1.2501 1.2501 1.3894 0.9963 1.3894 0.9963 1.2534 1.2534 1.5482 1.5689 1.5252 1.1026 1.5689 1.5252 1.1026 1.5445 1.5253 1.104 1.1078 1.5252 1.104 1.1078 -DE/DX = -0.0001|-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 = -0.0001|-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 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 13 14 8 8 8 11 11 13 7 7 7 12 12 14 10 10 10 11 11 17 9 9 9 12 12 19 1 1 7 2 2 8 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 22 11 13 15 13 15 15 12 14 16 14 16 16 11 17 18 17 18 18 12 19 20 19 20 20 7 9 9 8 10 10 5 7 7 6 8 8 109.9261 109.9258 113.0431 110.2689 111.5665 108.2447 105.8733 107.5868 113.0505 110.2607 111.5675 108.2348 105.8789 107.591 114.2555 111.1038 110.4642 107.9937 106.0311 106.5902 114.2499 111.1104 110.4583 107.995 106.0326 106.5927 120.306 123.0548 116.6385 120.3047 123.057 116.6379 122.982 111.1606 125.8519 122.9843 111.1615 125.8488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 22 11 11 11 13 13 13 15 15 15 8 8 13 13 15 15 8 8 11 11 15 15 7 7 14 14 16 16 7 7 12 12 16 16 11 11 11 17 17 17 18 18 18 10 10 17 17 18 18 9 9 19 19 20 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 13 13 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 5 7 6 8 12 14 16 12 14 16 12 14 16 1 9 1 9 1 9 3 5 3 5 3 5 2 10 2 10 2 10 4 6 4 6 4 6 12 19 20 12 19 20 12 19 20 1 7 1 7 1 7 2 8 2 8 2 -2.6928 176.5002 -2.6974 176.4968 -50.9477 70.3551 -170.152 70.3687 -168.3284 -48.8356 -170.139 -48.8361 70.6567 -154.6677 25.6219 82.8791 -96.8314 -32.2396 148.05 144.4275 -36.4076 -91.4416 87.7232 22.5496 -158.2855 -154.6407 25.5866 82.9186 -96.8541 -32.2029 148.0243 144.3978 -36.4361 -91.474 87.692 22.5209 -158.3131 -50.8358 -173.3237 68.5937 -173.3209 64.1912 -53.8915 68.6 -53.888 -171.9706 -155.0436 24.6582 -30.8785 148.8232 83.0551 -97.2431 -155.0714 24.6945 -30.9006 148.8653 83.0372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.08199999999994 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:22O1O1OOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.401804 0.000000 3.810048 5.083858 0.000000 5.084288 3.810334 4.825353 0.000000 3.705487 3.959209 2.244124 5.359916 0.000000 3.960005 3.705796 5.360089 2.244110 5.290609 0.000000 2.386851 3.641298 2.351955 3.343014 2.464510 3.141276 0.000000 3.641440 2.386847 3.342996 2.351955 3.141094 2.464550 1.532376 0.000000 2.398762 3.615234 4.656772 4.637991 3.564775 3.087641 2.588877 2.857627 0.000000 3.615115 2.398760 4.637973 4.656814 3.087524 3.564793 2.857623 2.588915 1.521674 0.000000 1.202486 4.199717 3.488165 4.286601 3.032922 3.191023 1.550047 2.566656 1.504713 2.517192 0.000000 4.199711 1.202489 4.286400 3.488287 3.190561 3.033053 2.566569 1.550053 2.517241 1.504721 2.997504 0.000000 3.122447 4.020088 1.366501 4.485925 1.207347 4.586548 1.514497 2.493183 3.428967 3.293620 2.497173 3.118691 0.000000 4.020576 3.122703 4.485983 1.366504 4.586430 1.207354 2.493255 1.514505 3.293650 3.428985 3.118956 2.497282 3.817393 0.000000 2.561700 4.529347 2.338921 3.173196 3.307687 3.298050 1.130329 2.185519 3.441870 3.933910 2.174199 3.531726 2.154502 2.650361 0.000000 4.529424 2.561590 3.173153 2.338893 3.297826 3.307695 2.185516 1.130342 3.933932 3.441946 3.531780 2.174190 2.650261 2.154494 2.589957 0.000000 2.608682 4.501826 5.333173 5.728486 4.062027 4.044864 3.493885 3.946328 1.112268 2.179012 2.154174 3.480452 4.114259 4.378615 4.300307 4.996681 0.000000 2.894907 3.784234 5.375958 4.302517 4.539964 2.363741 3.097285 3.051627 1.121527 2.184969 2.135773 2.812787 4.240134 2.946963 3.747003 4.175104 1.770491 0.000000 4.501734 2.608742 5.728496 5.333085 4.044825 4.061826 3.946297 3.493846 2.178994 1.112276 3.480407 2.154174 4.378618 4.114125 4.996616 4.300328 2.499605 2.539338 0.000000 3.784012 2.894678 4.302688 5.376121 2.363825 4.540086 3.051799 3.097467 2.184990 1.121517 2.812758 2.135733 2.947137 4.240271 4.175257 3.747235 2.539396 3.121582 1.770494 0.000000 4.554519 5.633748 1.000472 5.721830 2.386201 6.308123 3.259564 4.172877 5.372361 5.218550 4.283344 4.932659 1.984078 5.411708 3.335873 3.897996 5.954206 6.187078 6.267671 4.696112 0.000000 5.634335 4.554885 5.721869 1.000477 6.307988 2.386202 4.172938 3.259582 5.218610 5.372420 4.932943 4.283503 5.411690 1.984104 3.898090 3.335848 6.267683 4.695993 5.954110 6.187246 6.640695 0.000000 0.8557701 0.5970812 0.5918164 -18.78147 -10.06610 -10.06608 -10.01480 -10.01480 -9.95886 -9.95876 -9.92174 -9.92163 -1.06516 -1.06434 -1.01085 -1.00960 -0.97747 -0.97731 -0.80479 -0.73944 -0.69835 -0.64005 -0.60998 -0.58549 -0.53218 -0.52009 -0.48158 -0.46923 -0.45836 -0.44662 -0.44170 -0.43008 -0.42743 -0.41029 -0.40165 -0.39472 -0.38379 -0.37963 -0.37770 -0.36244 -0.35366 -0.34638 -0.33861 -0.31774 -0.30572 -0.30561 -0.26788 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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 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 -18.83241 -18.83241 -18.79413 -18.79413 -18.78147 -18.78147 -10.06610 -10.06608 -10.01480 -10.01480 -9.95886 -9.95876 -9.92174 -9.92163 -1.06516 -1.06434 -1.01085 -1.00960 -0.97747 -0.97731 -0.80479 -0.73944 -0.69835 -0.64005 -0.60998 -0.58549 -0.53218 -0.52009 -0.48158 -0.46923 -0.45836 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AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:22O1O1OOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541559 0.000000 3.381045 5.466313 0.000000 5.466033 3.381671 5.720771 0.000000 4.084194 3.696632 2.323311 5.236341 0.000000 3.696388 4.084085 5.236274 2.323334 5.151138 0.000000 2.450232 3.721041 2.405589 3.662954 2.477270 2.929448 0.000000 3.721021 2.450240 3.663199 2.405592 2.929549 2.477220 1.548174 0.000000 2.443221 3.719061 4.454988 4.661642 3.746529 3.183526 2.633185 2.925434 0.000000 3.719032 2.443241 4.661460 4.455358 3.183823 3.746259 2.925418 2.633167 1.544530 0.000000 1.250127 4.291637 3.215034 4.518375 3.270703 2.998422 1.568885 2.599943 1.525267 2.578291 0.000000 4.291621 1.250144 4.518798 3.215222 2.999084 3.270230 2.600063 1.568896 2.578192 1.525246 3.041622 0.000000 3.169092 4.103944 1.389435 4.799495 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5.243394 2.579669 4.669593 3.159917 3.146198 2.192900 1.107777 2.915901 2.118217 3.082212 4.266572 4.254143 3.778801 2.510663 3.108960 1.773263 0.000000 4.161022 5.936036 0.996345 6.531337 2.414517 6.171818 3.279756 4.416232 5.121768 5.173533 4.013904 5.087906 1.966427 5.668540 3.399503 4.386065 5.477039 6.006209 6.235625 4.646629 0.000000 5.935715 4.161566 6.531293 0.996345 6.171881 2.414554 4.415992 3.279751 5.173671 5.122088 5.087396 4.013958 5.668477 1.966425 4.385594 3.399506 6.235873 4.647216 5.477865 6.006250 7.387094 0.000000 0.8791097 0.5909509 0.5420698 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4750 LenP2D= 16760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.22D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -759.709367546610 -759.814771000241 -0.105403453632 -759.953608945098 -0.138837944856 -759.087789969675 0.865818975422 -759.999813012865 -0.912023043189 -760.081749475586 -0.081936462722 -760.084770536188 -0.003021060601 -760.085190229007 -0.000419692819 -760.085242805391 -0.000052576385 -760.085245358896 -0.000002553505 -760.085408039344 -0.000162680448 -760.085408228995 -0.000000189651 -760.085408168421 0.000000060575 -760.085408273273 -0.000000104852 -760.085408281213 -0.000000007941 -760.085408281322 -0.000000000109 -760.085408281372 -0.000000000050 -760.085408281361 0.000000000010 -760.085408281 18 7.577413740927e+02 -3.675386103579e+03 1.211376331936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24993412e-06 -6.90581941e-01 2.67784598e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.052375777 -0.000166620 0.060174045 0.052350621 -0.000204640 -0.060188404 -0.011752403 -0.028955037 0.005355096 0.011734004 -0.028968730 -0.005351601 -0.014373109 0.051433371 -0.045923033 0.014400628 0.051433969 0.045902216 -0.000970948 -0.011891277 0.015310155 0.000964546 -0.011892903 -0.015306681 0.003668563 0.018504971 0.011383301 -0.003648223 0.018511554 -0.011382430 0.043711202 -0.000518901 -0.045518016 -0.043679661 -0.000491311 0.045533759 0.011537894 -0.036199624 0.035185482 -0.011557633 -0.036188031 -0.035171172 -0.002311684 0.012427654 -0.011130512 0.002316945 0.012433516 0.011132958 -0.000545381 -0.005712646 -0.000485439 -0.006364601 -0.002976855 -0.004837381 0.000538852 -0.005715939 0.000484184 0.006358552 -0.002977163 0.004836268 0.004335283 0.004054248 0.001673511 -0.004337670 0.004060394 -0.001676305 0.060188404 0.024791521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.105833304658 -760.106613768979 -0.000780464321 -760.106600285623 0.000013483356 -760.106619724526 -0.000019438903 -760.106620831174 -0.000001106648 -760.106779370380 -0.000158539205 -760.106779496577 -0.000000126198 -760.106779465073 0.000000031504 -760.106779528955 -0.000000063882 -760.106779536937 -0.000000007983 -760.106779537216 -0.000000000279 -760.106779537236 -0.000000000019 -760.106779537226 0.000000000010 -760.106779537 13 7.568400093676e+02 -3.649730397953e+03 1.199178188070e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -18.838487 -18.838480 -18.795790 -18.795784 -18.783070 -18.783063 -10.069069 -10.069055 -10.022206 -10.022197 -9.963764 -9.963682 -9.931427 -9.931343 -1.047361 -1.046542 -0.983413 -0.982031 -0.966552 -0.966240 -0.797150 -0.738470 -0.700431 -0.642374 -0.605858 -0.575972 -0.539929 -0.515885 -0.473993 -0.465868 -0.457941 -0.446109 -0.433830 -0.428102 -0.421555 -0.412704 -0.400421 -0.387552 -0.380887 -0.380163 -0.369382 -0.361023 -0.355144 -0.348139 -0.332551 -0.317175 -0.303361 -0.303037 -0.263187 -0.262365 -0.225970 -0.225818 -0.111983 -0.092379 -0.068974 -0.066078 0.014099 0.019062 0.059914 0.092878 0.096369 0.099858 0.108313 0.113408 0.128193 0.132182 0.144752 0.150684 0.159038 0.173277 0.181449 0.182857 0.212864 0.218831 0.222696 0.242254 0.257429 0.267234 0.275492 0.302691 0.309480 0.312933 0.321863 0.342290 0.352290 0.357240 0.385533 0.393885 0.407451 0.420691 0.430206 0.437853 0.444999 0.448855 0.450785 0.466582 0.479354 0.490085 0.521780 0.533900 0.544648 0.573206 0.593767 0.599001 0.647162 0.650409 0.686019 0.697241 0.706384 0.735711 0.742262 0.754100 0.765399 0.781689 0.783151 0.803470 0.837869 0.852795 0.876579 0.891294 0.895248 0.929652 0.966859 0.995843 1.020904 1.031755 1.035424 1.063025 1.075265 1.101971 1.120415 1.148903 1.198318 1.264693 1.279923 1.461718 1.550713 1.598027 1.674576 1.686623 1.704018 1.712192 22.303579 22.406148 22.459776 22.513017 22.560329 22.601072 22.619814 22.658152 41.433234 41.434314 41.506964 41.513833 41.530331 41.535792 29.115564 29.115580 29.116860 29.116926 29.116424 29.116433 15.955836 15.957410 15.956236 15.957201 15.955404 15.954162 15.956172 15.954673 2.501210 2.516998 2.639186 2.664492 2.846105 2.852049 1.546467 1.463091 1.728449 1.650509 1.893951 1.778804 1.498724 1.527820 1.331726 1.708671 1.666645 2.147877 1.837802 2.100790 1.731816 1.578458 1.748086 1.549729 2.164107 1.399033 2.006403 1.996496 2.164013 1.882908 1.842162 1.758814 2.417235 2.381165 2.420358 2.479696 2.381917 2.271360 2.108832 2.220058 2.324477 2.321205 1.644005 1.538973 1.579918 1.595511 1.573506 2.132561 1.466887 1.271893 1.710332 1.684721 1.515994 1.992515 1.591522 1.395883 1.283484 2.275355 1.487305 2.122753 1.827021 1.390364 2.447256 1.457350 1.718576 2.043897 1.556870 1.777056 1.734665 2.250280 2.083053 2.169772 1.959311 2.199277 1.948425 2.306743 2.690693 2.088622 2.100891 1.712018 2.834048 2.638988 2.878518 2.296909 2.455173 2.293798 3.154928 2.093117 2.302969 2.389999 2.557827 2.683354 2.401212 2.628136 2.760674 2.478860 2.605757 2.730492 2.633112 2.533660 2.744532 2.570367 2.981677 2.710155 2.881644 2.692783 2.498155 3.005123 2.837862 3.094439 2.953627 2.837507 2.909112 2.951953 2.867016 2.905757 2.629165 2.792365 2.774683 2.809118 2.808433 3.073429 4.946567 4.851046 5.185057 5.154649 5.240359 5.240372 57.414235 57.396445 57.407067 57.405970 57.389185 57.413534 57.385210 57.378027 105.853317 105.853484 105.842449 105.841429 105.842401 105.841810 7.568400093676D+02 PT1692.800S Tue Mar 6 15:33:39 2018 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 O O O O O O C C C C C C C C H H H H H H H H -0.128244 -0.128248 -0.399041 -0.399057 -0.196277 -0.196283 -0.315700 -0.315629 -0.531552 -0.531552 0.164351 0.164338 0.171488 0.171464 0.304568 0.304558 0.253734 0.289518 0.253735 0.289535 0.387147 0.387150 0.00000 -18.78306 -10.06907 -10.06905 -10.02221 -10.02220 -9.96376 -9.96368 -9.93143 -9.93134 -1.04736 -1.04654 -0.98341 -0.98203 -0.96655 -0.96624 -0.79715 -0.73847 -0.70043 -0.64237 -0.60586 -0.57597 -0.53993 -0.51588 -0.47399 -0.46587 -0.45794 -0.44611 -0.43383 -0.42810 -0.42155 -0.41270 -0.40042 -0.38755 -0.38089 -0.38016 -0.36938 -0.36102 -0.35514 -0.34814 -0.33255 -0.31718 -0.30336 -0.30304 -0.26319 -0.26237 -0.22597 -0.22582 -0.11198 -0.09238 -0.06897 -0.06608 0.01410 0.01906 0.05991 0.09288 0.09637 0.09986 0.10831 0.11341 0.12819 0.13218 0.14475 0.15068 0.15904 0.17328 0.18145 0.18286 0.21286 0.21883 0.22270 0.24225 0.25743 0.26723 0.27549 0.30269 0.30948 0.31293 0.32186 0.34229 0.35229 0.35724 0.38553 0.39388 0.40745 0.42069 0.43021 0.43785 0.44500 0.44885 0.45079 0.46658 0.47935 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0.00486 -0.00255 0.00500 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13256 0.85909 0.98258 0.85655 1.01184 1.32844 1.02090 0.28137 0.42389 0.26366 1.13256 0.85909 0.98258 0.85656 1.01179 1.32849 1.02089 0.28138 0.42391 0.26363 1.13238 0.85933 0.95747 0.88959 1.03849 1.20539 1.19893 0.25141 0.44518 0.41068 1.13238 0.85933 0.95747 0.88959 1.03866 1.20522 1.19893 0.25159 0.44500 0.41069 1.13254 0.85914 0.97732 0.85506 1.24507 1.07067 1.05761 0.43765 0.36481 0.22381 1.13254 0.85914 0.97732 0.85506 1.24488 1.07083 1.05765 0.43759 0.36480 0.22388 1.17426 0.81400 0.72256 0.68026 0.84441 0.91824 0.89527 0.03855 0.16267 0.05477 1.17426 0.81400 0.72257 0.68026 0.84440 0.91825 0.89527 0.03851 0.16279 0.05479 1.17422 0.81419 0.72355 0.65981 0.92788 0.88932 0.87900 0.18833 0.14803 0.09575 1.17422 0.81419 0.72355 0.65984 0.92788 0.88931 0.87902 0.18832 0.14799 0.09579 1.17472 0.81382 0.79788 0.35893 0.75715 0.89125 0.77327 0.10874 0.04338 0.09352 1.17472 0.81382 0.79788 0.35892 0.75708 0.89130 0.77329 0.10882 0.04334 0.09347 1.17465 0.81385 0.80640 0.25335 0.82225 0.74320 0.86459 0.11076 0.14253 0.10769 1.17465 0.81385 0.80640 0.25334 0.82220 0.74326 0.86458 0.11081 0.14239 0.10772 0.50293 0.18538 0.50292 0.18538 0.50612 0.24039 0.50134 0.22047 0.50612 0.24038 0.50134 0.22048 0.47057 0.14236 0.47058 0.14237 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 O O O O O O C C C C C C C C H H H H H H H H -0.160883 -0.160891 -0.388846 -0.388843 -0.223694 -0.223689 -0.304982 -0.305084 -0.500078 -0.500106 0.187347 0.187372 0.160728 0.160787 0.311691 0.311694 0.253485 0.278189 0.253500 0.278182 0.387064 0.387057 0.00000 -4.00778993e-05 -2.25294782e-01 1.97924245e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -0.5726 0.0005 0.5726 -73.4564 -70.6344 -98.6079 0.0004 14.6813 -0.0090 7.4431 10.2652 -17.7083 0.0004 14.6813 -0.0090 -0.1084 9.7916 -0.1977 -0.0059 -33.0201 -0.0434 -0.0066 -11.7235 -0.0453 -10.8491 -1091.1826 -668.8364 -915.4120 0.0204 177.3558 0.0768 -0.0202 9.7004 -0.0445 -307.5903 -419.3936 -234.7503 -0.0797 31.5172 0.0037 0 -760.1067795 7.075E-9 5.489E-5 5.5337927,7.6319123,-13.165705,0.0003122,10.9152178,-0.0066643 C01 [X(C8H8O6)] -0.0000401 -0.2252948 0.0001979 @ 0.000075943 -0.000010171 -0.000096459 -0.000056930 0.000001922 0.000142492 -0.000046182 -0.000040586 0.000029010 0.000049022 -0.000032767 -0.000023087 -0.000021251 -0.000050862 0.000067815 0.000028950 -0.000050293 -0.000058817 -0.000029880 0.000001266 -0.000031002 0.000056140 -0.000002157 0.000050445 0.000010960 -0.000002243 0.000131473 0.000014719 -0.000023334 -0.000091923 -0.000146451 0.000026768 0.000047986 0.000058289 -0.000014021 -0.000155561 0.000099775 0.000082585 -0.000077599 -0.000099729 0.000062038 0.000070841 0.000023441 0.000012545 0.000008738 -0.000019913 0.000024289 -0.000009427 0.000030896 -0.000002922 0.000029601 0.000024687 -0.000005921 -0.000037278 -0.000033599 0.000005636 -0.000022209 -0.000020559 -0.000011188 0.000024334 -0.000001243 0.000015857 -0.000004313 0.000002915 0.000013557 0.000004939 192.08199999999994 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:22O1O1OOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000263361 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.08199999999994 0 1 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:22O1O1OOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14740.inp" -scrdir="/scratch/" chk=000263361-Freq.chk nprocshared=4 mem=3GB #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 000263361 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 12.0000000 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 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| 0.000201 0.000076 0.016288 0.006149 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.886315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.6053914332 156 368 156 52 52 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 22 22 22 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 0 192.08199999999994 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:22O1O1OOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.541559 0.000000 3.381044 5.466313 0.000000 5.466033 3.381671 5.720771 0.000000 4.084194 3.696632 2.323311 5.236341 0.000000 3.696389 4.084086 5.236275 2.323335 5.151139 0.000000 2.450232 3.721042 2.405588 3.662955 2.477270 2.929449 0.000000 3.721021 2.450241 3.663200 2.405592 2.929550 2.477220 1.548175 0.000000 2.443220 3.719061 4.454987 4.661643 3.746529 3.183526 2.633185 2.925434 0.000000 3.719032 2.443241 4.661460 4.455359 3.183823 3.746259 2.925419 2.633168 1.544530 0.000000 1.250127 4.291637 3.215035 4.518375 3.270704 2.998421 1.568885 2.599943 1.525267 2.578291 0.000000 4.291620 1.250144 4.518798 3.215223 2.999084 3.270230 2.600063 1.568896 2.578191 1.525246 3.041621 0.000000 3.169092 4.103944 1.389436 4.799495 1.253438 4.432012 1.525230 2.521749 3.446919 3.374624 2.507200 3.159741 0.000000 4.103755 3.169247 4.799540 1.389439 4.432071 1.253434 2.521614 1.525216 3.374610 3.446959 3.159295 2.507041 3.858609 0.000000 2.570958 4.606857 2.416089 3.744228 3.292764 2.958626 1.102630 2.206265 3.458622 3.972540 2.150230 3.556123 2.135044 2.706643 0.000000 4.606859 2.570904 3.744729 2.416065 2.958598 3.292836 2.206281 1.102634 3.972542 3.458566 3.556061 2.150317 2.706830 2.135090 2.640154 0.000000 2.608660 4.594808 4.917523 5.758057 4.273196 4.155297 3.491745 3.987068 1.104005 2.198254 2.141408 3.526622 4.056531 4.463004 4.269790 5.002879 0.000000 2.877005 3.942861 5.243343 4.329721 4.670077 2.579778 3.146580 3.160357 1.107783 2.192980 2.118219 2.915928 4.266832 3.082678 3.779252 4.254577 1.773245 0.000000 4.594826 2.608791 5.757818 4.918354 4.155473 4.273235 3.987139 3.491899 2.198331 1.103996 3.526749 2.141400 4.462977 4.056906 5.003000 4.269868 2.582998 2.510836 0.000000 3.942586 2.876924 4.329067 5.243395 2.579669 4.669594 3.159918 3.146199 2.192901 1.107777 2.915902 2.118216 3.082212 4.266572 4.254144 3.778801 2.510664 3.108961 1.773262 0.000000 4.161022 5.936036 0.996344 6.531337 2.414517 6.171819 3.279755 4.416232 5.121767 5.173533 4.013904 5.087905 1.966427 5.668539 3.399502 4.386064 5.477039 6.006209 6.235624 4.646629 0.000000 5.935715 4.161566 6.531292 0.996344 6.171881 2.414553 4.415992 3.279749 5.173671 5.122088 5.087395 4.013957 5.668477 1.966425 4.385594 3.399505 6.235873 4.647216 5.477864 6.006250 7.387094 0.000000 C8H8O6 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 0 192.08199999999994 AuxInfo=1/0/N:9,10,11,12,7,8,13,14,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,13)(12,14)/CRV:3.3,4.3,7.3,8.3,9.1,10.1,12.1,14.1/rA:22O1O1OOO1O1CCCCC3C3C3C3HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s5s7;s4s6s8;s7;s8;s9;s9;s10;s10;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8791097 0.5909508 0.5420698 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= 5050 NPrTT= 26424 LenC2= 4750 LenP2D= 16760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.22D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -759.707899260256 -759.803433091455 -0.095533831199 -759.959951725616 -0.156518634161 -758.935660453978 1.024291271638 -760.008565153006 -1.072904699028 -760.097466218410 -0.088901065405 -760.106092930735 -0.008626712324 -760.106536931935 -0.000444001201 -760.106614366845 -0.000077434910 -760.106618588402 -0.000004221557 -760.106781456221 -0.000162867819 -760.106781699905 -0.000000243684 -760.106781571028 0.000000128877 -760.106781760884 -0.000000189856 -760.106781769658 -0.000000008774 -760.106781769839 -0.000000000181 -760.106781769909 -0.000000000071 -760.106781769914 -0.000000000005 -760.106781769925 -0.000000000011 -760.106781770 19 7.568400014514e+02 -3.649730385690e+03 1.199178211035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929923. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.84D-15 1.45D-09 XBig12= 1.95D+02 4.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 9.78D+01 2.42D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 4.01D-01 9.60D-02. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 2.19D-04 1.77D-03. 55 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 4.01D-08 2.27D-05. 12 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 4.47D-12 1.93D-07. 3 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 1.18D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.061 5.327 103.058 -0.004 -0.003 89.505 170.982 33.133 233.215 -0.012 -0.022 148.447 (Enter /mnt/data/applications/G09/g09/l716.exe) PT918.500S Tue Mar 6 15:37:36 2018 -18.83849 -18.83848 -18.79578 -18.79578 -18.78307 -18.78306 -10.06907 -10.06906 -10.02220 -10.02220 -9.96377 -9.96369 -9.93142 -9.93134 -1.04736 -1.04654 -0.98341 -0.98203 -0.96655 -0.96624 -0.79716 -0.73847 -0.70043 -0.64237 -0.60586 -0.57597 -0.53993 -0.51589 -0.47399 -0.46587 -0.45794 -0.44611 -0.43383 -0.42810 -0.42155 -0.41270 -0.40042 -0.38755 -0.38089 -0.38016 -0.36938 -0.36102 -0.35514 -0.34814 -0.33255 -0.31717 -0.30336 -0.30304 -0.26318 -0.26236 -0.22597 -0.22582 -0.11199 -0.09238 -0.06897 -0.06608 0.01410 0.01906 0.05992 0.09288 0.09636 0.09986 0.10831 0.11341 0.12820 0.13218 0.14475 0.15069 0.15904 0.17328 0.18145 0.18286 0.21287 0.21884 0.22270 0.24227 0.25743 0.26724 0.27548 0.30269 0.30948 0.31293 0.32185 0.34229 0.35229 0.35724 0.38556 0.39388 0.40746 0.42068 0.43021 0.43785 0.44501 0.44885 0.45078 0.46658 0.47935 0.49009 0.52178 0.53390 0.54464 0.57321 0.59377 0.59900 0.64717 0.65040 0.68602 0.69724 0.70637 0.73570 0.74225 0.75411 0.76540 0.78168 0.78314 0.80347 0.83787 0.85280 0.87657 0.89131 0.89526 0.92966 0.96686 0.99583 1.02090 1.03177 1.03543 1.06302 1.07526 1.10198 1.12041 1.14890 1.19831 1.26470 1.27992 1.46172 1.55071 1.59802 1.67457 1.68662 1.70402 1.71219 22.30358 22.40615 22.45978 22.51302 22.56033 22.60107 22.61981 22.65815 41.43324 41.43432 41.50697 41.51384 41.53034 41.53580 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 O O O O O O C C C C C C C C H H H H H H H H -0.160908 -0.160917 -0.388847 -0.388843 -0.223696 -0.223691 -0.305072 -0.305172 -0.500067 -0.500095 0.187453 0.187478 0.160744 0.160803 0.311720 0.311722 0.253468 0.278164 0.253483 0.278156 0.387060 0.387054 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 C C C C C C C C -0.160908 -0.160917 -0.001787 -0.001789 -0.223696 -0.223691 0.006649 0.006550 0.031565 0.031545 0.187453 0.187478 0.160744 0.160803 0.00000 2.61063922e-05 -2.16236690e-04 -2.25351124e-01 1.05061479e+02 5.32725918e+00 1.03057515e+02 -3.62203903e-03 -2.77368232e-03 8.95053453e+01 -6.1849 -0.0009 -0.0005 -0.0004 4.1755 8.6274 38.5983 43.3061 61.3982 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 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