Gaussian 09 GINC-KIMIK2075 CBGUSER 000020498 EM64L-G09RevD.01 26-Apr-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 132.0731 0 1 AuxInfo=1/0/N:7,10,8,5,6,4,9,3,1,2/CRV:7.3,8.1/rA:24OOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27833.inp" -scrdir="/scratch/" chk=000020498.chk nprocshared=4 mem=3GB #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 000020498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 4 8 6 9 9 5 7 11 6 12 13 14 15 16 17 18 19 20 21 10 22 23 24 1.425 1.4198 1.4214 1.3676 1.2237 1.5297 1.5225 1.0978 1.5247 1.0978 1.097 1.0963 1.096 1.0947 1.0956 1.0954 1.0948 1.0943 1.0937 1.4987 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 1 1 1 5 5 7 4 4 4 6 6 12 2 2 2 5 5 14 4 4 4 16 16 17 1 1 1 19 19 20 2 2 3 9 9 9 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 9 5 7 11 7 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 10 10 22 23 24 23 24 24 111.4007 115.8187 110.0497 108.7352 109.1098 111.5498 108.1489 109.2124 112.3955 109.9995 110.4483 108.3091 109.2363 106.2419 108.7927 109.4063 109.2341 109.9258 110.3615 109.1027 112.0569 111.2589 110.873 107.4502 106.6131 108.3766 111.9507 107.6424 111.1266 107.8574 110.9632 107.0631 126.0418 109.9073 124.0509 109.8098 109.8088 109.3796 110.6525 108.5758 108.5817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 9 9 9 6 6 1 1 1 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 2 2 2 3 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 4 4 4 8 8 8 6 6 6 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 5 7 11 19 20 21 5 14 15 3 10 6 12 13 6 12 13 6 12 13 16 17 18 16 17 18 16 17 18 2 14 15 2 14 15 2 14 15 22 23 24 22 23 24 177.5438 -59.9994 59.0302 -45.4323 -163.7988 79.266 -179.9962 59.9009 -59.4661 -0.0103 179.9749 -61.3745 59.393 176.3527 177.8458 -61.3867 55.573 57.7281 178.4956 -64.5447 71.0906 -49.229 -169.9193 -167.3645 72.3159 -48.3744 -47.8746 -168.1942 71.1155 -179.2953 -59.5147 60.8724 58.9696 178.7502 -60.8627 -56.339 63.4416 -176.1713 60.8936 -60.9909 179.948 -119.1208 118.9946 -0.0664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 144 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3633 LenP2D= 12497. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.19D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00149 0.00326 0.00427 0.00827 0.01012 0.01413 0.02120 0.03666 0.04322 0.04737 0.04924 0.05002 0.05239 0.05456 0.05573 0.05721 0.07414 0.07501 0.07819 0.08297 0.10140 0.10622 0.11060 0.12220 0.13528 0.15844 0.15922 0.15998 0.16007 0.16087 0.16166 0.16244 0.16356 0.16565 0.18518 0.20234 0.21510 0.22178 0.23876 0.24811 0.25089 0.26161 0.29540 0.29981 0.31475 0.32654 0.33765 0.33945 0.34015 0.34093 0.34131 0.34187 0.34254 0.34271 0.34330 0.34346 0.34403 0.34514 0.34539 0.36141 0.37005 0.42327 0.45834 0.51567 0.92475 RFO step: Lambda=-1.49174263D-08. 1 2 3 0.00195363 0.00000364 0.00000000 0.00000341 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.79650 2.76149 2.82439 2.64258 2.36615 2.90928 2.91079 2.11034 2.88884 2.08929 2.09029 2.09065 2.08297 2.08719 2.08753 2.08942 2.10044 2.08190 2.09611 2.86208 2.08576 2.08589 2.07746 1.99181 2.02658 1.83958 1.95371 1.89124 1.95687 1.91081 1.90948 1.95086 1.90026 1.90629 1.91254 1.91317 1.87928 1.85921 1.89488 1.90443 1.96153 1.94856 1.89379 1.95122 1.92230 1.92720 1.89092 1.87781 1.89271 1.94401 1.84920 1.96143 1.90651 1.89981 1.90148 2.14872 1.92649 2.20798 1.92314 1.92143 1.91417 1.87224 1.91683 1.91565 2.90121 -1.25020 0.85704 -0.94356 -3.01489 1.19354 3.04232 0.92613 -1.13487 -0.01265 3.13045 -1.06299 1.05231 3.10002 3.09045 -1.07743 0.97028 0.96786 3.08316 -1.15231 1.08844 -1.01481 -3.10474 -3.13152 1.04841 -1.04151 -1.00817 -3.11142 1.08184 -3.11482 -1.04172 1.09095 1.06020 3.13330 -1.01722 -0.99863 1.07447 -3.07604 1.01602 -1.04556 3.12810 -2.12401 2.09760 -0.01193 -0.00003 -0.00004 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 0.00016 -0.00007 -0.00006 -0.00007 -0.00003 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00013 -0.00004 -0.00001 0.00003 0.00005 0.00010 -0.00003 0.00012 -0.00001 0.00001 -0.00007 -0.00002 0.00002 0.00007 0.00002 0.00002 -0.00005 -0.00008 -0.00002 0.00005 -0.00014 0.00003 0.00000 0.00007 0.00005 0.00009 0.00002 -0.00005 -0.00009 -0.00002 0.00004 0.00002 -0.00001 -0.00006 0.00007 -0.00007 0.00008 -0.00003 -0.00005 0.00006 -0.00006 -0.00005 0.00016 0.00002 -0.00013 0.00063 0.00068 0.00072 0.00047 0.00050 0.00058 -0.00226 -0.00231 -0.00235 -0.00003 -0.00007 0.00058 0.00065 0.00061 0.00045 0.00052 0.00048 0.00052 0.00060 0.00055 0.00019 0.00017 0.00013 0.00024 0.00022 0.00018 0.00014 0.00012 0.00008 0.00043 0.00050 0.00061 0.00033 0.00040 0.00050 0.00044 0.00051 0.00062 -0.00147 -0.00167 -0.00144 -0.00152 -0.00171 -0.00148 -0.00002 -0.00002 0.00001 -0.00003 0.00003 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00006 -0.00004 0.00001 0.00004 0.00000 -0.00003 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 -0.00004 -0.00003 -0.00003 0.00004 0.00005 0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00002 0.00004 0.00000 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00006 -0.00001 -0.00003 0.00010 -0.00004 0.00020 0.00020 0.00016 0.00024 0.00023 0.00020 -0.00040 -0.00040 -0.00038 -0.00008 -0.00017 -0.00002 0.00002 0.00004 -0.00006 -0.00002 0.00001 0.00000 0.00004 0.00007 -0.00013 -0.00016 -0.00015 -0.00011 -0.00014 -0.00012 -0.00012 -0.00016 -0.00014 0.00018 0.00015 0.00022 0.00015 0.00012 0.00019 0.00014 0.00010 0.00017 -0.00141 -0.00136 -0.00127 -0.00150 -0.00145 -0.00136 -0.00008 -0.00008 0.00017 -0.00011 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00011 -0.00005 0.00001 0.00002 0.00011 0.00006 -0.00001 0.00015 0.00000 -0.00002 -0.00004 -0.00007 0.00001 0.00008 0.00001 0.00004 -0.00009 -0.00006 -0.00005 0.00003 -0.00017 0.00007 0.00004 0.00007 0.00004 0.00011 -0.00002 -0.00003 -0.00007 -0.00002 0.00004 0.00004 0.00003 -0.00006 0.00002 -0.00007 0.00010 -0.00004 -0.00006 0.00010 -0.00012 -0.00006 0.00013 0.00013 -0.00017 0.00083 0.00088 0.00089 0.00071 0.00074 0.00078 -0.00265 -0.00272 -0.00272 -0.00011 -0.00024 0.00056 0.00067 0.00065 0.00039 0.00050 0.00049 0.00053 0.00064 0.00062 0.00007 0.00001 -0.00002 0.00014 0.00008 0.00005 0.00002 -0.00004 -0.00006 0.00062 0.00065 0.00083 0.00048 0.00051 0.00069 0.00058 0.00061 0.00079 -0.00288 -0.00303 -0.00270 -0.00302 -0.00316 -0.00284 2.79642 2.76141 2.82456 2.64247 2.36612 2.90924 2.91077 2.11037 2.88885 2.08931 2.09030 2.09062 2.08295 2.08720 2.08754 2.08942 2.10044 2.08191 2.09611 2.86219 2.08571 2.08591 2.07748 1.99192 2.02664 1.83957 1.95386 1.89124 1.95685 1.91076 1.90941 1.95087 1.90034 1.90630 1.91258 1.91308 1.87923 1.85915 1.89491 1.90426 1.96160 1.94860 1.89386 1.95126 1.92241 1.92718 1.89089 1.87774 1.89269 1.94405 1.84924 1.96146 1.90645 1.89983 1.90141 2.14882 1.92644 2.20792 1.92324 1.92131 1.91411 1.87237 1.91696 1.91548 2.90203 -1.24931 0.85793 -0.94286 -3.01415 1.19432 3.03967 0.92341 -1.13759 -0.01275 3.13021 -1.06243 1.05298 3.10067 3.09085 -1.07693 0.97077 0.96839 3.08380 -1.15169 1.08851 -1.01480 -3.10476 -3.13138 1.04849 -1.04146 -1.00815 -3.11146 1.08177 -3.11420 -1.04107 1.09178 1.06068 3.13381 -1.01653 -0.99805 1.07509 -3.07525 1.01313 -1.04859 3.12540 -2.12703 2.09443 -0.01477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.008518 0.001954 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.574703e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 4 8 6 9 9 5 7 11 6 12 13 14 15 16 17 18 19 20 21 10 22 23 24 1.4798 1.4613 1.4946 1.3984 1.2521 1.5395 1.5403 1.1167 1.5287 1.1056 1.1061 1.1063 1.1023 1.1045 1.1047 1.1057 1.1115 1.1017 1.1092 1.5145 1.1037 1.1038 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 4 6 1 1 1 5 5 7 4 4 4 6 6 12 2 2 2 5 5 14 4 4 4 16 16 17 1 1 1 19 19 20 2 2 3 9 9 9 22 22 23 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 8 9 5 7 11 7 11 11 6 12 13 12 13 13 5 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 10 10 22 23 24 23 24 24 114.1223 116.1145 105.4004 111.9391 108.36 112.1203 109.4813 109.4054 111.776 108.8767 109.2223 109.5807 109.6165 107.6751 106.5247 108.5687 109.1157 112.3874 111.6441 108.5061 111.7967 110.14 110.4207 108.3418 107.5905 108.4444 111.3836 105.9514 112.3818 109.235 108.8513 108.9466 123.1125 110.3795 126.5079 110.188 110.09 109.6739 107.2715 109.8264 109.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 9 9 9 6 6 1 1 1 7 7 7 11 11 11 1 1 1 5 5 5 11 11 11 4 4 4 12 12 12 13 13 13 2 2 2 3 3 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 4 4 4 8 8 8 6 6 6 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 10 10 10 10 10 5 7 11 19 20 21 5 14 15 3 10 6 12 13 6 12 13 6 12 13 16 17 18 16 17 18 16 17 18 2 14 15 2 14 15 2 14 15 22 23 24 22 23 166.2268 -71.6311 49.1046 -54.0622 -172.7402 68.3846 174.3124 53.0634 -65.0232 -0.7246 179.3614 -60.9049 60.2928 177.6181 177.07 -61.7323 55.593 55.4545 176.6522 -66.0225 62.363 -58.1443 -177.8884 -179.423 60.0697 -59.6744 -57.764 -178.2713 61.9846 -178.466 -59.6863 62.5067 60.745 179.5248 -58.2822 -57.217 61.5628 -176.2442 58.2134 -59.9062 179.2269 -121.6969 120.1835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:7,10,8,5,6,4,9,3,1,2/CRV:7.3,8.1/rA:24OOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.245239 0.000000 5.270926 2.310177 0.000000 1.425040 3.768006 5.174478 0.000000 2.421822 2.396105 4.221130 1.529655 0.000000 2.954079 1.421364 2.722089 2.538069 1.524715 0.000000 2.396362 4.919181 6.594046 1.522516 2.523643 3.887184 0.000000 1.419799 5.599151 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0.07198 -0.40483 -0.21795 0.16262 -0.50667 -0.79231 0.42105 0.70676 -0.17382 0.30740 -0.52512 -0.39533 -0.37646 -0.79734 -0.86930 -0.66662 -1.14288 0.52361 -0.07645 -0.03505 0.17062 -0.18303 -0.12222 0.42009 -0.07098 -0.22737 0.18810 0.18505 0.12531 0.00084 0.11304 0.14385 -0.08893 0.05740 0.36507 -0.12673 -0.11449 0.06048 0.33555 -0.08578 0.10512 -0.03649 -0.29600 0.80153 0.03181 -0.20040 -0.09434 0.02200 -0.11474 -0.02933 -0.19720 -0.36822 -0.79641 -0.51703 -0.54512 -0.31471 0.26532 0.42117 -0.40294 0.35147 -0.09869 0.54449 -1.65189 0.72611 -0.61767 -1.40286 -0.16586 -0.16568 0.28824 -0.23234 0.00177 0.08916 0.31732 -0.00021 -0.09986 0.05123 0.10488 -0.11039 -0.01795 0.00979 0.00865 -0.12498 -0.02050 0.02085 -0.00044 -0.01003 0.00691 0.00003 0.00002 -0.00006 -0.00016 -0.00004 -0.00004 0.00001 0.00002 -0.00026 -0.00005 0.00372 -0.00047 0.00630 -0.01750 0.06460 0.07688 0.02483 0.06328 0.00980 0.05618 0.00172 0.05098 -0.01936 -0.03574 0.00209 -0.06007 0.03102 0.05966 -0.23773 0.07091 -0.03839 0.00569 0.07381 -0.04078 0.00254 0.01093 0.00845 0.00170 0.02514 -0.00077 0.00012 0.02749 -0.02414 -0.03054 0.00821 0.02014 0.01994 -0.02151 -0.04675 -0.09162 -0.00759 -0.04337 0.01727 0.02457 -0.04617 0.11655 -0.01024 -0.02021 -0.01196 0.00713 0.00540 0.00630 -0.00053 -0.00073 -0.00160 -0.00192 0.08708 -0.00850 0.01803 0.06340 -0.00174 -0.01881 -0.00046 -0.03547 0.00308 0.00670 -0.03346 -0.01035 0.01420 0.04936 0.01637 0.01402 -0.05540 -0.00648 0.15778 -0.06615 -0.04081 0.00404 -0.00959 -0.08744 -0.04448 0.03307 0.16370 0.03136 -0.08091 0.20772 0.14715 -0.11210 -0.08788 0.31890 -0.11218 0.36128 0.04039 0.02683 0.20902 0.65912 -0.98597 0.04579 0.02051 -0.04040 0.03023 -0.16537 -0.23004 -0.61425 -0.05274 0.04714 0.00173 -0.02004 0.01206 0.00407 -0.00149 -0.00133 0.00983 0.00199 -0.00135 0.00213 0.00337 -0.00056 -0.00027 -0.00006 0.00046 0.00026 0.00011 -0.00012 -0.00004 -0.00059 0.00346 0.00019 -0.00906 0.00151 -0.01406 -0.00082 0.00281 0.00864 0.00335 0.01618 0.00162 0.03199 0.00012 0.02401 -0.00927 0.00463 -0.01284 0.00156 0.00790 0.01935 -0.18300 0.04784 -0.03084 0.00376 0.06153 -0.03223 -0.00351 0.04373 0.00336 0.00104 -0.00379 0.00314 0.00015 0.25583 -0.43029 -0.34497 0.20774 -0.07876 -0.23824 -0.08699 -0.27857 -0.98435 -0.05811 -0.56581 0.25228 0.29510 -0.60253 1.67321 -0.28712 -0.08177 -0.00538 -0.10846 0.01004 -0.33865 0.02203 0.14764 -0.65241 -0.04283 0.65619 0.05326 -0.27019 -0.23350 -0.18096 -0.11046 0.05781 0.13238 0.25939 0.08566 -0.38081 -0.22082 0.01392 0.23264 0.06433 0.13136 -0.10914 0.18437 0.69970 -0.42307 0.37432 -0.05107 -0.22305 -0.23890 -0.01639 -0.32100 -0.73333 -1.03824 -0.36489 -0.88545 -0.43260 0.20336 0.36778 -0.37769 0.09648 -0.36110 -0.05603 -0.05531 -0.33422 -0.79494 2.01681 -0.01885 -0.01258 -0.03438 -0.01663 0.12715 0.23454 0.55032 0.00966 -0.27359 0.04660 0.08146 -0.06766 -0.01284 0.00114 0.01664 -0.13157 -0.02102 0.01295 -0.01217 -0.03669 0.00328 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13228 0.85948 0.93765 0.89995 1.10792 1.12443 1.22168 0.28545 0.28889 0.39993 1.13230 0.85935 0.94902 0.86674 0.99915 1.20761 1.25470 0.11825 0.38645 0.44567 1.13249 0.85920 0.97550 0.84222 1.31589 1.06307 1.01830 0.43705 0.22472 0.35887 1.17440 0.81411 0.74660 0.50025 0.90016 0.79292 0.87516 0.03163 0.01872 0.10064 1.17423 0.81413 0.72638 0.62028 0.86080 0.89372 0.93767 0.05919 0.14508 0.20429 1.17430 0.81420 0.74683 0.59415 0.74509 0.91615 0.96739 -0.00656 0.12092 0.20670 1.17419 0.81428 0.72675 0.68438 0.90449 0.90249 0.92993 0.17618 0.18538 0.25103 1.17428 0.81431 0.74943 0.65247 0.78969 0.92830 0.95094 0.08923 0.19141 0.19297 1.17458 0.81405 0.81152 0.18933 0.86173 0.85700 0.74969 0.05941 0.07533 0.14284 1.17413 0.81429 0.72845 0.70089 0.89358 0.93353 0.93678 0.16961 0.20429 0.20953 0.52380 0.29712 0.51335 0.26317 0.51463 0.27441 0.51859 0.27110 0.51443 0.22642 0.51680 0.25450 0.51099 0.25377 0.51336 0.26563 0.51933 0.28111 0.51814 0.24477 0.52063 0.25982 0.50829 0.24808 0.50807 0.24624 0.50858 0.24843 2.2220 2.1967 -0.6017 3.1819 -52.2897 -64.9075 -60.8375 -7.4645 -4.7001 -1.2131 7.0552 -5.5626 -1.4926 -7.4645 -4.7001 -1.2131 -8.6872 -3.9340 0.9141 11.2660 10.2845 6.4375 -9.3525 -0.7141 1.8739 6.2343 -2529.8751 -418.8690 -122.4538 -98.2565 -13.1561 -20.5294 -13.0294 8.6090 4.0425 -547.6385 -477.7306 -89.3993 -12.2392 3.4790 1.4768 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:7,10,8,5,6,4,9,3,1,2/CRV:7.3,8.1/rA:24OOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.230675 0.000000 5.299910 2.331593 0.000000 1.479842 3.816808 5.221369 0.000000 2.402106 2.422916 4.243407 1.539526 0.000000 2.886047 1.494603 2.755968 2.540331 1.528709 0.000000 2.503165 4.976101 6.650392 1.540326 2.555120 3.913543 0.000000 1.461319 5.560783 6.311888 2.468395 3.742560 4.129712 3.107290 0.000000 5.231283 1.398393 1.252114 4.979026 3.723381 2.455459 6.260548 6.443060 0.000000 6.533101 2.392580 2.473477 6.206197 4.796936 3.781879 7.336773 7.825520 1.514547 0.000000 2.116165 4.110243 5.154590 1.116746 2.182659 2.752185 2.182376 2.636369 5.099966 6.416370 0.000000 2.625965 2.661190 4.690386 2.166537 1.105607 2.166142 2.802387 4.059057 4.009937 4.885544 3.090827 0.000000 3.373265 2.632189 4.588389 2.171403 1.106134 2.166995 2.758912 4.599130 3.931703 4.815968 2.546840 1.785643 0.000000 3.314459 2.123884 2.625633 2.823209 2.202085 1.106322 4.241525 4.293187 2.675328 4.087750 2.573627 3.106076 2.550677 0.000000 2.576672 2.127867 2.801027 2.832540 2.189738 1.102262 4.273175 3.746153 2.768257 4.138557 3.137777 2.515807 3.096168 1.792499 0.000000 2.810101 5.930139 7.416049 2.203616 3.523143 4.736377 1.104491 2.858836 7.154040 8.312805 2.529437 3.814783 3.780139 4.936464 4.975054 0.000000 2.752406 5.130685 6.985857 2.182808 2.808137 4.239531 1.104674 3.505709 6.473505 7.430787 3.101757 2.602182 3.102722 4.805429 4.492907 1.791118 0.000000 3.456323 5.095612 6.873298 2.187139 2.809725 4.211764 1.105674 4.095859 6.393261 7.361408 2.536674 3.174164 2.556252 4.426905 4.807896 1.783407 1.793233 0.000000 2.134324 5.710083 6.198507 2.713341 4.018461 4.218664 3.491842 1.111504 6.475585 7.926676 2.396996 4.589700 4.751687 4.088619 3.944205 3.171619 4.156939 4.299415 0.000000 2.057684 5.961433 6.486376 3.375826 4.433880 4.593063 4.087252 1.101692 6.713721 8.093495 3.607410 4.609509 5.401304 4.826006 3.959903 3.870741 4.308398 5.118641 1.804438 0.000000 2.144813 6.325034 7.297129 2.836906 4.248702 4.934823 2.887903 1.109213 7.326513 8.655772 3.092408 4.464952 4.985859 5.141124 4.667257 2.317706 3.205567 3.893448 1.806245 1.799339 0.000000 6.877455 2.652698 3.186407 6.318585 4.862889 4.075675 7.310470 8.196219 2.160064 1.103736 6.492650 5.005753 4.628894 4.304049 4.673604 8.322440 7.435243 7.170368 8.263277 8.593280 8.950390 0.000000 6.589247 2.664178 3.177883 6.378098 4.925516 4.076951 7.420391 7.943925 2.158875 1.103808 6.765866 4.762980 5.036298 4.632404 4.295876 8.427173 7.350378 7.513631 8.193772 8.144668 8.729124 1.777656 0.000000 7.344291 3.335905 2.629770 7.095709 5.755594 4.595306 8.304822 8.564003 2.150237 1.099346 7.217436 5.900396 5.806994 4.751980 4.841067 9.244486 8.444021 8.348265 8.596756 8.763266 9.457446 1.802745 1.802054 0.000000 2.9271623 0.4820637 0.4318378 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 19558 LenC2= 3628 LenP2D= 12446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.38D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.896990897624 -499.986185694590 -0.089194796965 -500.050861547947 -0.064675853357 -499.638565867419 0.412295680528 -500.124785715636 -0.486219848217 -500.152927573847 -0.028141858210 -500.162892394020 -0.009964820173 -500.163242419478 -0.000350025458 -500.163249743024 -0.000007323547 -500.163287029641 -0.000037286616 -500.163287141101 -0.000000111460 -500.163287127999 0.000000013102 -500.163287150664 -0.000000022665 -500.163287153658 -0.000000002995 -500.163287153770 -0.000000000112 -500.163287153788 -0.000000000018 -500.163287153780 0.000000000008 -500.163287154 17 4.985361000117e+02 -2.270297041789e+03 7.214418969022e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74196785e-01 8.64243867e-01 -2.36740970e-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 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022789171 -0.015070184 0.016719551 -0.009970620 0.021955956 0.007408608 0.009121756 -0.040362302 -0.015175310 -0.003356050 0.024029961 -0.003098909 -0.005323004 -0.003200863 0.007719481 0.032521594 -0.011603295 -0.005418988 0.004453006 0.012543977 -0.006664627 0.011524068 -0.018239600 0.007643142 -0.025177765 0.025900123 0.011840064 -0.007733218 -0.002280556 0.000027055 0.000085964 -0.003376336 -0.012877903 0.002398883 0.001327920 0.006114541 0.001385120 0.003717209 -0.005342482 -0.000288501 -0.005453999 -0.006499236 0.002664453 -0.006264636 0.000215706 0.005120280 -0.001630311 -0.002796555 -0.001613166 0.000917450 0.006368702 -0.001545378 0.006275586 -0.002073180 0.003507694 0.000364247 -0.010659540 -0.001625261 -0.005713467 0.002835711 0.009768236 0.004260669 -0.000731663 -0.000266236 0.008276915 0.000048843 0.000263541 0.006489194 0.005045473 -0.003126224 -0.002863657 -0.000648485 0.040362302 0.011010290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.176762408872 -500.176796492211 -0.000034083339 -500.176796515124 -0.000000022913 -500.176796575680 -0.000000060556 -500.176796662711 -0.000000087032 -500.176796667057 -0.000000004345 -500.176796667102 -0.000000000045 -500.176796667109 -0.000000000008 -500.176796667 8 4.977884811788e+02 -2.252073978530e+03 7.129498311570e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 402653184 MDV= 368499003 LenX= 368499003 LenY= 368482178 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= 8256 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 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 -18.796560 -18.760333 -18.753035 -10.023170 -9.956061 -9.944309 -9.935989 -9.903668 -9.898919 -9.890909 -0.998108 -0.928488 -0.921041 -0.729633 -0.690312 -0.655488 -0.619794 -0.576306 -0.519883 -0.499716 -0.451551 -0.433978 -0.423239 -0.411385 -0.401693 -0.391996 -0.388175 -0.372747 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5.106389 57.405104 57.407014 57.395910 57.403745 57.387644 57.383402 57.382731 105.849778 105.845103 105.847480 4.977884811788D+02 PT1055.600S 2017-04-26T20:00:13.000+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 O O O C C C C C C C H H H H H H H H H H H H H H -0.257657 -0.219238 -0.227307 0.045412 -0.435764 -0.279173 -0.749098 -0.533045 0.264528 -0.765094 0.179081 0.223482 0.210960 0.210312 0.259148 0.228694 0.235243 0.221009 0.199561 0.237086 0.219556 0.243633 0.245686 0.242983 0.00000 -9.94431 -9.93599 -9.90367 -9.89892 -9.89091 -0.99811 -0.92849 -0.92104 -0.72963 -0.69031 -0.65549 -0.61979 -0.57631 -0.51988 -0.49972 -0.45155 -0.43398 -0.42324 -0.41139 -0.40169 -0.39200 -0.38818 -0.37275 -0.35854 -0.35338 -0.34432 -0.33372 -0.31735 -0.30813 -0.30564 -0.29242 -0.26095 -0.24824 -0.21927 -0.20445 -0.03814 0.04543 0.06527 0.08518 0.09572 0.10132 0.11416 0.12322 0.13220 0.13534 0.14225 0.14907 0.15905 0.16903 0.17277 0.17593 0.18067 0.18523 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6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13240 0.85939 0.94343 0.91896 1.14639 1.07104 1.18946 0.34687 0.27417 0.41187 1.13242 0.85928 0.95298 0.89186 0.97506 1.19433 1.24300 0.15416 0.40422 0.45293 1.13254 0.85917 0.97690 0.85733 1.31441 1.04345 1.01662 0.44703 0.24771 0.35573 1.17450 0.81410 0.74518 0.53275 0.88786 0.78071 0.85561 0.03324 0.02155 0.09891 1.17426 0.81415 0.72663 0.62544 0.85549 0.88903 0.93370 0.05864 0.13693 0.20175 1.17443 0.81416 0.74852 0.61780 0.71025 0.90964 0.95894 0.00621 0.12573 0.20198 1.17424 0.81432 0.72621 0.68764 0.89809 0.88958 0.92721 0.18277 0.17463 0.23842 1.17437 0.81434 0.74822 0.66219 0.81700 0.87249 0.94052 0.11549 0.16276 0.19875 1.17469 0.81406 0.81355 0.21840 0.84887 0.83060 0.74341 0.05173 0.07389 0.14469 1.17417 0.81432 0.72695 0.71382 0.88475 0.92773 0.93159 0.16768 0.20225 0.20927 0.51534 0.31185 0.50962 0.26446 0.51054 0.28492 0.51256 0.27266 0.51074 0.22605 0.51147 0.27041 0.50787 0.26297 0.50824 0.27658 0.51215 0.28963 0.51365 0.25106 0.51397 0.28085 0.50358 0.25115 0.50334 0.24937 0.50569 0.25041 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.293982 -0.260240 -0.250888 0.055588 -0.416018 -0.267652 -0.713100 -0.506117 0.286104 -0.752539 0.172807 0.225913 0.204540 0.214780 0.263202 0.218119 0.229156 0.215175 0.198218 0.235298 0.205173 0.245269 0.247296 0.243898 0.00000 8.28126389e-01 7.88699441e-01 -2.06107367e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1049 2.0047 -0.5239 2.9536 -51.7964 -63.5192 -61.6974 -7.8250 -6.0916 -1.8740 7.2079 -4.5149 -2.6931 -7.8250 -6.0916 -1.8740 -20.4428 -6.4405 1.9251 11.9963 9.5875 7.4050 -9.2634 -0.9696 3.4489 6.4793 -2504.5425 -460.2558 -131.6413 -111.6819 -36.1698 -37.3306 -18.3343 0.6758 0.1367 -545.1914 -489.5301 -96.3052 -17.7611 0.8991 -4.3162 0 -500.1767967 6.726E-9 1.51E-5 5.3589099,-3.3566874,-2.0022225,-5.8177147,-4.5289249,-1.3932894 C01 [X(C7H14O3)] 0.8281264 0.7886994 -0.2061074 @ 0.000026127 0.000003679 -0.000039249 -0.000046541 -0.000004367 -0.000018502 -0.000004922 -0.000011903 0.000002941 -0.000001608 -0.000025267 0.000033404 0.000006432 -0.000001509 0.000002113 0.000021302 -0.000013309 -0.000001580 -0.000013669 0.000005121 0.000003523 -0.000041927 0.000028187 0.000015487 0.000054025 0.000010561 0.000007618 -0.000015813 0.000026841 -0.000004198 -0.000000591 0.000010554 -0.000010265 0.000001367 -0.000002299 0.000004726 -0.000006414 0.000003803 0.000007664 0.000001712 0.000003000 -0.000002775 -0.000006691 -0.000001281 -0.000003474 0.000002749 0.000001279 0.000004497 0.000003040 0.000004317 0.000004693 -0.000000354 0.000003525 0.000003292 0.000006049 0.000003292 -0.000010886 0.000005350 -0.000004190 -0.000010014 0.000008916 0.000000712 -0.000004392 0.000005502 -0.000006269 0.000011915 -0.000003621 -0.000025011 0.000007071 -0.000000419 -0.000009465 -0.000003606 132.0731 AuxInfo=1/0/N:7,10,8,5,6,4,9,3,1,2/CRV:7.3,8.1/rA:24OOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000020498 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:7,10,8,5,6,4,9,3,1,2/CRV:7.3,8.1/rA:24OOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16030.inp" -scrdir="/scratch/" chk=000020498-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 000020498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000062 0.000018 0.104324 0.025096 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.893622e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 541.1588773114 128 296 128 40 40 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 24 24 24 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 0 132.0731 AuxInfo=1/0/N:7,10,8,5,6,4,9,3,1,2/CRV:7.3,8.1/rA:24OOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.230676 0.000000 5.299910 2.331593 0.000000 1.479842 3.816809 5.221369 0.000000 2.402106 2.422916 4.243406 1.539526 0.000000 2.886047 1.494604 2.755968 2.540331 1.528709 0.000000 2.503164 4.976101 6.650392 1.540326 2.555120 3.913543 0.000000 1.461320 5.560783 6.311888 2.468395 3.742560 4.129712 3.107290 0.000000 5.231284 1.398393 1.252113 4.979027 3.723381 2.455459 6.260549 6.443060 0.000000 6.533101 2.392580 2.473478 6.206197 4.796935 3.781880 7.336772 7.825520 1.514547 0.000000 2.116165 4.110244 5.154589 1.116746 2.182659 2.752184 2.182376 2.636370 5.099966 6.416370 0.000000 2.625964 2.661191 4.690386 2.166537 1.105608 2.166143 2.802386 4.059057 4.009938 4.885544 3.090827 0.000000 3.373265 2.632189 4.588388 2.171404 1.106133 2.166995 2.758912 4.599130 3.931703 4.815968 2.546840 1.785643 0.000000 3.314458 2.123884 2.625633 2.823209 2.202084 1.106321 4.241525 4.293186 2.675328 4.087751 2.573627 3.106076 2.550677 0.000000 2.576672 2.127867 2.801026 2.832540 2.189737 1.102262 4.273175 3.746153 2.768257 4.138557 3.137777 2.515807 3.096167 1.792499 0.000000 2.810100 5.930139 7.416048 2.203615 3.523143 4.736377 1.104491 2.858836 7.154040 8.312804 2.529437 3.814783 3.780139 4.936464 4.975053 0.000000 2.752406 5.130686 6.985857 2.182809 2.808138 4.239531 1.104674 3.505709 6.473506 7.430788 3.101758 2.602182 3.102722 4.805430 4.492908 1.791117 0.000000 3.456323 5.095613 6.873298 2.187139 2.809725 4.211764 1.105674 4.095860 6.393262 7.361409 2.536674 3.174164 2.556253 4.426906 4.807896 1.783407 1.793234 0.000000 2.134325 5.710084 6.198507 2.713341 4.018461 4.218663 3.491843 1.111505 6.475585 7.926676 2.396997 4.589700 4.751687 4.088619 3.944205 3.171620 4.156940 4.299416 0.000000 2.057683 5.961433 6.486375 3.375826 4.433880 4.593062 4.087251 1.101692 6.713721 8.093494 3.607410 4.609508 5.401303 4.826005 3.959902 3.870741 4.308398 5.118641 1.804438 0.000000 2.144813 6.325034 7.297128 2.836905 4.248702 4.934822 2.887903 1.109213 7.326513 8.655771 3.092408 4.464952 4.985858 5.141124 4.667256 2.317705 3.205567 3.893448 1.806246 1.799339 0.000000 6.877455 2.652698 3.186407 6.318585 4.862889 4.075675 7.310470 8.196219 2.160064 1.103736 6.492649 5.005753 4.628894 4.304049 4.673603 8.322440 7.435243 7.170368 8.263277 8.593279 8.950389 0.000000 6.589248 2.664178 3.177883 6.378099 4.925517 4.076952 7.420392 7.943925 2.158875 1.103808 6.765866 4.762980 5.036299 4.632404 4.295877 8.427173 7.350379 7.513632 8.193773 8.144667 8.729124 1.777657 0.000000 7.344291 3.335904 2.629770 7.095709 5.755593 4.595306 8.304821 8.564003 2.150236 1.099346 7.217436 5.900396 5.806993 4.751980 4.841067 9.244486 8.444021 8.348266 8.596755 8.763266 9.457445 1.802744 1.802054 0.000000 C7H14O3 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 0 132.0731 AuxInfo=1/0/N:7,10,8,5,6,4,9,3,1,2/CRV:7.3,8.1/rA:24OOO1CCCCCC3CHHHHHHHHHHHHHH/rB:;;s1;s4;s2s5;s4;s1;s2s3;s9;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.9271624 0.4820637 0.4318378 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= 3916 NPrTT= 19558 LenC2= 3628 LenP2D= 12446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.38D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -499.918907485550 -500.001075256004 -0.082167770454 -500.042656459124 -0.041581203120 -499.710417596602 0.332238862522 -500.151048942532 -0.440631345930 -500.174620916387 -0.023571973854 -500.176663467769 -0.002042551382 -500.176728052902 -0.000064585133 -500.176734767876 -0.000006714974 -500.176787374501 -0.000052606626 -500.176787514554 -0.000000140053 -500.176787501375 0.000000013179 -500.176787531922 -0.000000030547 -500.176787537513 -0.000000005592 -500.176787537776 -0.000000000263 -500.176787537792 -0.000000000016 -500.176787537798 -0.000000000006 -500.176787538 17 4.977885268836e+02 -2.252074102202e+03 7.129499104688e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 402653184 MDV= 368498787 LenX= 368498787 LenY= 368481962 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165243. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 9.23D+01 3.95D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 3.91D+01 1.44D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 1.12D-01 4.01D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 2.49D-05 7.19D-04. 31 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.37D-09 5.56D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 2.06D-13 7.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 322 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.006 0.752 86.031 0.891 2.264 67.669 136.897 -3.113 148.851 -0.403 11.150 114.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT579.400S 2017-04-26T20:02:56.000+02:00 -18.79656 -18.76033 -18.75303 -10.02317 -9.95606 -9.94431 -9.93599 -9.90367 -9.89892 -9.89091 -0.99811 -0.92848 -0.92104 -0.72963 -0.69031 -0.65549 -0.61979 -0.57631 -0.51988 -0.49972 -0.45155 -0.43398 -0.42324 -0.41138 -0.40169 -0.39199 -0.38817 -0.37275 -0.35854 -0.35338 -0.34433 -0.33372 -0.31735 -0.30813 -0.30564 -0.29242 -0.26095 -0.24824 -0.21927 -0.20444 -0.03814 0.04543 0.06527 0.08518 0.09572 0.10133 0.11417 0.12322 0.13220 0.13534 0.14226 0.14907 0.15905 0.16903 0.17277 0.17594 0.18067 0.18523 0.19306 0.20673 0.20825 0.23055 0.24085 0.24420 0.24714 0.26020 0.27009 0.27998 0.28582 0.29143 0.31407 0.32185 0.34027 0.35004 0.36027 0.38066 0.38727 0.39626 0.42826 0.45312 0.47223 0.48971 0.50829 0.51461 0.57033 0.61922 0.67054 0.69832 0.74601 0.76356 0.83565 0.83886 0.85341 0.86471 0.87445 0.87796 0.93467 0.95705 0.96752 0.99692 1.01383 1.03798 1.04486 1.05370 1.06365 1.08487 1.10275 1.11344 1.12558 1.16720 1.20773 1.22927 1.27540 1.29487 1.40613 1.63378 1.68819 1.71695 22.37444 22.46116 22.52246 22.57277 22.61150 22.63096 22.65858 41.50616 41.52614 41.52778 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 O O O C C C C C C C H H H H H H H H H H H H H H -0.293991 -0.260240 -0.250893 0.055650 -0.416041 -0.267637 -0.713130 -0.506116 0.286110 -0.752540 0.172792 0.225917 0.204540 0.214775 0.263199 0.218123 0.229159 0.215177 0.198211 0.235299 0.205170 0.245271 0.247297 0.243899 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.293991 -0.260240 -0.250893 0.228442 0.014416 0.210337 -0.050672 0.132563 0.286110 -0.016073 0.00000 8.26629850e-01 -7.84192944e-01 2.28302397e-01 1.08006418e+02 7.52304167e-01 8.60313461e+01 8.90564405e-01 2.26443313e+00 6.76686762e+01 -38.7316 -4.4652 -0.0005 0.0006 0.0007 6.6365 9.4585 30.2199 46.0958 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 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 -38.6241 30.0920 45.8677 62.7153 93.7300 112.4963 176.9344 185.4413 200.1128 234.9876 247.7972 284.8572 372.8454 413.1786 469.6240 514.4237 566.6440 615.7023 740.0290 807.1436 829.8132 915.3478 936.7985 959.0832 1002.7970 1020.1601 1041.4643 1061.8373 1097.2470 1112.1432 1120.2617 1140.6975 1156.3302 1208.5116 1209.8809 1273.5993 1280.9495 1327.5600 1345.3110 1375.2643 1381.0481 1384.1909 1434.7692 1451.3141 1453.5143 1455.3643 1456.3061 1465.6461 1479.2581 1479.9074 1484.2507 1649.2531 2905.3138 2930.8905 2984.5576 3005.9169 3007.4274 3009.5373 3012.0933 3064.7926 3079.1881 3089.6789 3095.7121 3099.1364 3099.7610 3142.5872 1.0515 5.9954 3.0402 2.6683 2.5263 2.5533 2.0504 1.3759 1.5865 2.4293 2.6648 2.9282 3.1190 3.1001 2.8336 2.8196 2.9979 4.7847 2.1564 1.3977 5.5900 1.7291 4.4744 1.5430 2.0943 3.8258 1.6668 4.1021 1.7570 1.3389 2.2606 1.9162 1.3785 2.4350 1.7216 1.1428 1.2970 1.2073 1.4031 1.4522 1.2391 1.3768 1.1322 1.0848 1.0638 1.0481 1.0564 1.0578 1.0494 1.0577 1.0783 9.2195 1.0833 1.0352 1.0362 1.0609 1.0369 1.0964 1.0638 1.1004 1.0986 1.1004 1.0974 1.0980 1.1046 1.1009 0.0009 0.0032 0.0038 0.0062 0.0131 0.0190 0.0378 0.0279 0.0374 0.0790 0.0964 0.1400 0.2555 0.3118 0.3682 0.4396 0.5671 1.0687 0.6958 0.5365 2.2679 0.8536 2.3136 0.8362 1.2409 2.3459 1.0652 2.7250 1.2464 0.9757 1.6715 1.4690 1.0860 2.0953 1.4848 1.0922 1.2539 1.2536 1.4962 1.6182 1.3924 1.5542 1.3733 1.3463 1.3242 1.3079 1.3200 1.3388 1.3529 1.3648 1.3995 14.7752 5.3873 5.2394 5.4383 5.6479 5.5254 5.8506 5.6865 6.0896 6.1370 6.1889 6.1965 6.2136 6.2534 6.4061 1.2161 1.2284 0.6979 4.9152 2.4659 0.6554 4.7671 0.9606 2.4813 7.6700 7.2843 4.3907 8.3388 8.2848 2.8050 1.2172 2.7566 3.9611 5.5374 6.3837 10.7084 9.8907 43.8560 2.1822 106.9242 19.1318 8.7232 88.1856 14.9582 2.5999 13.3802 44.1257 2.2859 270.6342 80.2286 1.0165 6.1184 15.3853 12.6511 37.9120 31.5291 16.2564 2.9633 1.1801 25.7467 19.0535 16.6157 5.3148 5.4647 14.3174 12.0449 198.4416 55.5755 82.9573 15.6579 7.5768 1.8750 58.5650 51.1970 5.1441 38.3779 25.5628 7.6563 14.7928 57.2178 11.5900 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 -0.03 0.02 0.00 0.01 0.04 0.01 0.03 -0.01 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.01 0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.03 0.00 0.00 -0.02 0.27 -0.26 -0.49 -0.22 0.55 -0.17 -0.03 -0.20 0.45 0.07 -0.06 -0.10 0.01 0.11 -0.22 -0.08 -0.16 0.37 -0.01 0.06 0.03 -0.01 0.05 0.01 -0.01 0.07 -0.07 -0.04 0.01 0.23 0.07 -0.04 -0.15 -0.02 -0.02 0.03 0.01 0.01 -0.13 -0.06 0.19 -0.02 0.03 0.01 0.02 -0.03 0.08 0.03 -0.10 0.05 -0.07 0.08 0.07 -0.04 -0.04 0.02 0.22 0.00 -0.14 0.28 -0.09 0.11 0.34 0.01 0.11 -0.20 0.14 -0.14 -0.27 0.06 -0.09 -0.01 -0.08 0.02 -0.13 0.13 0.01 -0.12 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