Gaussian 09 GINC-KIMIK2024 CBGUSER 000078636 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 183.07956099999996 0 1 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:28P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7518.inp" -scrdir="/scratch/" chk=000078636.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078636 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 31 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 4 8 23 5 6 7 14 15 16 17 18 19 20 21 22 9 10 11 24 12 25 13 26 13 27 28 1.6168 1.4909 1.8389 1.7454 0.9805 1.5321 1.532 1.5322 1.0942 1.0962 1.0937 1.0951 1.0942 1.0956 1.094 1.0956 1.0952 1.4051 1.4051 1.3949 1.0869 1.3949 1.0862 1.3948 1.086 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 1 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 8 4 8 8 23 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 112.5865 99.5605 106.5105 109.1376 119.0227 108.2007 119.8105 109.1355 109.1346 109.1485 109.8125 109.7929 109.7972 112.0355 110.6801 111.8194 107.2591 107.7442 107.0525 111.1434 111.5644 111.2014 107.3543 107.7402 107.6422 111.694 111.1453 110.9523 107.3247 107.5595 107.9793 120.735 120.701 118.564 120.7253 119.8842 119.3905 120.7188 120.615 118.6656 119.9904 120.003 120.0066 119.9955 120.0137 119.9908 120.0061 119.9948 119.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3 4 8 2 2 2 3 3 3 8 8 8 2 2 3 3 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 10 10 1 1 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 2 2 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 23 23 23 5 6 7 5 6 7 5 6 7 9 10 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 28 52.8691 -62.6072 -174.9589 -51.0208 68.9879 -171.0141 -169.1019 -49.0931 70.9049 60.0026 -179.9886 -59.9906 -163.7582 16.246 -35.2533 144.7509 89.9927 -90.0032 58.954 178.6171 -62.124 -60.6362 59.0268 178.2858 178.5494 -61.7876 57.4714 59.4206 -60.3627 179.449 179.0114 59.2281 -60.9602 -60.1768 -179.9601 59.8516 65.2937 -174.8722 -54.7073 -54.2937 65.5404 -174.2947 -175.1174 -55.2832 64.8817 179.9915 0.0298 -0.0126 -179.9743 -179.9899 0.2919 0.0142 -179.704 0.0066 179.9939 179.9685 -0.0442 -0.0098 -179.9221 179.7138 -0.1985 -0.0019 179.9729 -179.9892 -0.0144 0.0035 -179.9713 179.9158 -0.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 6008 LenP2D= 20140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 9.56D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00339 0.00341 0.00364 0.00544 0.00681 0.01981 0.02080 0.02095 0.02134 0.02140 0.02156 0.02157 0.02161 0.02188 0.04391 0.04980 0.05363 0.05401 0.05477 0.05544 0.05686 0.05728 0.05761 0.05817 0.09128 0.11070 0.13477 0.14254 0.14732 0.15838 0.15873 0.15958 0.15998 0.15999 0.16000 0.16002 0.16008 0.16019 0.16021 0.16043 0.16134 0.16219 0.16303 0.19199 0.21615 0.22003 0.22046 0.22112 0.23835 0.24294 0.26963 0.29268 0.29541 0.29825 0.32289 0.34112 0.34180 0.34212 0.34241 0.34281 0.34338 0.34347 0.34392 0.34984 0.35203 0.35277 0.35279 0.35298 0.36768 0.41551 0.41949 0.45216 0.46353 0.46516 0.47542 0.51871 0.65218 RFO step: Lambda=-4.27562989D-08. 1 2 0.00130363 0.00000070 0.00000043 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.32961 3.03587 3.61617 3.52446 1.87261 2.91900 2.92639 2.92732 2.08576 2.09170 2.08834 2.08762 2.08560 2.09113 2.08976 2.09018 2.08792 2.67515 2.67518 2.67018 2.07096 2.67057 2.06944 2.67324 2.07002 2.67376 2.07023 2.07087 2.00883 1.73172 1.80414 1.99758 1.95630 1.94560 1.96470 1.92993 1.85707 1.85936 1.94064 1.94151 1.93186 1.94293 1.89799 1.95342 1.88962 1.89966 1.87808 1.94041 1.94020 1.90173 1.89305 1.89283 1.89450 1.95391 1.90068 1.94253 1.88199 1.89429 1.88839 2.05419 2.12430 2.10437 2.08759 2.08264 2.11261 2.08605 2.09360 2.10319 2.09532 2.09185 2.09599 2.09659 2.09113 2.09545 2.09633 2.09364 2.09317 -0.56602 -2.70619 1.57298 -0.93892 1.17054 -3.05084 -3.08713 -0.97768 1.08413 0.95296 3.06242 -1.15896 -2.58607 0.52833 -0.41248 2.70193 1.85242 -1.31635 1.01518 3.09554 -1.11516 -1.04382 1.03655 3.10902 3.07758 -1.12524 0.94724 0.95253 -1.15836 3.03772 3.05509 0.94421 -1.14290 -1.06083 3.11147 1.02436 1.10935 -3.09446 -1.01414 -0.99515 1.08423 -3.11864 3.12127 -1.08253 0.99778 3.12888 0.01481 0.01415 -3.09992 -3.12723 -0.01371 -0.01360 3.09993 -0.00292 -3.13798 3.11066 -0.02439 0.00183 3.13710 -3.11154 0.02374 -0.00874 -3.13941 3.12630 -0.00437 0.00929 3.13997 -3.12597 0.00471 0.00007 -0.00002 -0.00004 0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00014 -0.00012 -0.00011 0.00005 -0.00002 0.00002 0.00008 -0.00003 0.00000 0.00005 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00003 0.00010 0.00018 -0.00023 -0.00001 -0.00020 0.00004 -0.00002 0.00006 0.00009 -0.00007 -0.00009 0.00007 -0.00009 -0.00007 0.00010 -0.00005 0.00005 -0.00001 0.00004 -0.00009 -0.00005 0.00016 -0.00004 -0.00005 0.00002 0.00008 0.00003 0.00002 -0.00010 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00141 0.00119 0.00116 0.00073 0.00085 0.00076 0.00068 0.00080 0.00071 0.00085 0.00097 0.00088 0.00021 0.00020 0.00009 0.00008 0.00014 0.00013 -0.00022 -0.00012 -0.00015 -0.00028 -0.00018 -0.00021 -0.00017 -0.00007 -0.00010 0.00003 0.00007 0.00016 0.00012 0.00016 0.00025 0.00002 0.00006 0.00015 0.00013 0.00015 0.00009 0.00009 0.00010 0.00004 0.00009 0.00011 0.00005 -0.00007 -0.00015 -0.00006 -0.00014 0.00014 -0.00002 0.00013 -0.00003 -0.00005 0.00005 0.00004 0.00014 -0.00010 -0.00008 0.00006 0.00008 0.00007 0.00009 -0.00003 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 0.00018 0.00002 -0.00009 0.00010 -0.00001 0.00003 0.00005 -0.00002 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00011 -0.00006 -0.00001 0.00012 0.00009 -0.00007 -0.00015 -0.00001 0.00004 0.00006 -0.00001 -0.00006 0.00000 -0.00006 0.00008 0.00000 0.00004 0.00000 -0.00007 -0.00003 -0.00002 0.00011 0.00000 0.00000 -0.00007 0.00005 -0.00012 -0.00003 0.00006 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00050 0.00044 0.00054 0.00072 0.00072 0.00076 0.00083 0.00083 0.00087 0.00066 0.00066 0.00070 -0.00044 -0.00053 -0.00053 -0.00062 -0.00034 -0.00043 0.00012 0.00019 0.00016 0.00009 0.00016 0.00013 0.00015 0.00022 0.00019 -0.00010 -0.00007 -0.00004 -0.00010 -0.00007 -0.00004 -0.00019 -0.00015 -0.00013 -0.00015 -0.00012 -0.00021 -0.00014 -0.00011 -0.00020 -0.00008 -0.00005 -0.00014 0.00011 0.00026 0.00020 0.00035 -0.00036 0.00002 -0.00046 -0.00008 0.00013 -0.00014 -0.00002 -0.00029 0.00038 0.00028 0.00000 -0.00010 -0.00021 -0.00017 0.00006 0.00010 -0.00005 -0.00008 0.00005 0.00001 0.00029 -0.00012 -0.00022 -0.00001 0.00004 0.00000 0.00007 0.00007 -0.00003 -0.00002 0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00016 -0.00003 0.00009 0.00031 -0.00014 -0.00008 -0.00035 0.00003 0.00002 0.00011 0.00008 -0.00013 -0.00010 0.00001 0.00000 -0.00007 0.00014 -0.00005 -0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00016 -0.00011 0.00000 -0.00010 0.00005 0.00009 0.00006 -0.00009 -0.00004 0.00007 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00006 0.00003 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00191 0.00163 0.00170 0.00145 0.00157 0.00152 0.00150 0.00162 0.00158 0.00151 0.00163 0.00158 -0.00023 -0.00032 -0.00044 -0.00054 -0.00021 -0.00031 -0.00010 0.00008 0.00001 -0.00019 -0.00001 -0.00008 -0.00002 0.00015 0.00008 -0.00007 0.00001 0.00012 0.00002 0.00009 0.00020 -0.00017 -0.00009 0.00002 -0.00002 0.00002 -0.00013 -0.00005 -0.00001 -0.00016 0.00001 0.00006 -0.00009 0.00005 0.00011 0.00014 0.00021 -0.00022 -0.00001 -0.00032 -0.00011 0.00008 -0.00008 0.00002 -0.00015 0.00027 0.00020 0.00006 -0.00002 -0.00013 -0.00008 0.00004 0.00009 -0.00005 -0.00010 0.00003 -0.00003 3.32990 3.03575 3.61595 3.52445 1.87265 2.91900 2.92646 2.92738 2.08572 2.09167 2.08835 2.08759 2.08565 2.09111 2.08973 2.09018 2.08794 2.67516 2.67519 2.67018 2.07095 2.67055 2.06945 2.67323 2.07003 2.67375 2.07023 2.07087 2.00867 1.73169 1.80423 1.99788 1.95616 1.94552 1.96436 1.92995 1.85709 1.85948 1.94071 1.94138 1.93176 1.94294 1.89799 1.95334 1.88976 1.89960 1.87806 1.94037 1.94022 1.90176 1.89300 1.89299 1.89439 1.95391 1.90058 1.94258 1.88208 1.89435 1.88829 2.05415 2.12437 2.10434 2.08759 2.08263 2.11263 2.08608 2.09354 2.10322 2.09534 2.09182 2.09600 2.09658 2.09114 2.09545 2.09632 2.09365 2.09316 -0.56411 -2.70456 1.57468 -0.93747 1.17210 -3.04931 -3.08563 -0.97605 1.08571 0.95447 3.06404 -1.15738 -2.58630 0.52801 -0.41292 2.70139 1.85221 -1.31666 1.01508 3.09562 -1.11516 -1.04401 1.03654 3.10894 3.07755 -1.12509 0.94732 0.95246 -1.15835 3.03783 3.05511 0.94430 -1.14270 -1.06099 3.11138 1.02438 1.10932 -3.09444 -1.01427 -0.99520 1.08423 -3.11879 3.12129 -1.08247 0.99769 3.12893 0.01493 0.01429 -3.09971 -3.12745 -0.01371 -0.01392 3.09982 -0.00284 -3.13806 3.11068 -0.02454 0.00210 3.13730 -3.11148 0.02372 -0.00887 -3.13949 3.12634 -0.00428 0.00925 3.13986 -3.12594 0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.004018 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.377376e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 2 3 4 8 23 5 6 7 14 15 16 17 18 19 20 21 22 9 10 11 24 12 25 13 26 13 27 28 1.762 1.6065 1.9136 1.8651 0.9909 1.5447 1.5486 1.5491 1.1037 1.1069 1.1051 1.1047 1.1037 1.1066 1.1059 1.1061 1.1049 1.4156 1.4156 1.413 1.0959 1.4132 1.0951 1.4146 1.0954 1.4149 1.0955 1.0959 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 1 5 5 6 4 4 4 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 1 1 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 3 4 8 4 8 8 23 5 6 7 6 7 7 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 9 10 10 11 24 24 12 25 25 13 26 26 13 27 27 12 28 28 115.0972 99.2203 103.3697 114.4526 112.0878 111.4745 112.5691 110.5767 106.4025 106.5336 111.1902 111.2403 110.6873 111.3214 108.7469 111.9225 108.2673 108.8423 107.6058 111.1775 111.1652 108.9613 108.4638 108.4514 108.5468 111.9509 108.9009 111.2988 107.8302 108.535 108.1966 117.6965 121.7135 120.5715 119.6103 119.3267 121.0438 119.5218 119.9545 120.5039 120.0532 119.8544 120.0913 120.1257 119.8127 120.0606 120.1107 119.9565 119.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3 4 8 2 2 2 3 3 3 8 8 8 2 2 3 3 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 10 10 1 1 9 9 8 8 24 24 8 8 25 25 9 9 26 26 10 10 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 2 2 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 23 23 23 5 6 7 5 6 7 5 6 7 9 10 9 10 9 10 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 11 24 11 24 12 25 12 25 13 26 13 26 13 27 13 27 12 28 12 28 11 28 11 -32.4305 -155.0535 90.1251 -53.7959 67.067 -174.8 -176.8796 -56.0168 62.1163 54.6008 175.4636 -66.4033 -148.1711 30.2713 -23.6331 154.8093 106.136 -75.4216 58.1654 177.3616 -63.8942 -59.8065 59.3897 178.1339 176.3322 -64.4716 54.2726 54.5759 -66.3689 174.0483 175.044 54.0992 -65.4836 -60.7808 178.2744 58.6916 63.561 -177.2993 -58.106 -57.0177 62.122 -178.6846 178.8358 -62.0245 57.1688 179.2718 0.8488 0.8108 -177.6122 -179.1772 -0.7853 -0.779 177.6129 -0.1674 -179.793 178.2278 -1.3977 0.1047 179.7428 -178.2781 1.3599 -0.5008 -179.875 179.1238 -0.2504 0.5325 179.9069 -179.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.07956099999996 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:28P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616759 0.000000 1.490889 2.586161 0.000000 1.838933 2.642572 2.720671 0.000000 2.752494 2.923047 4.011423 1.532123 0.000000 2.752395 3.129230 3.068722 1.532014 2.507115 0.000000 2.752801 4.001010 3.279590 1.532235 2.506994 2.506971 0.000000 1.745433 2.695252 2.791823 2.904015 3.282622 4.239653 3.282810 0.000000 2.743634 3.999998 3.277595 3.706572 4.283301 5.047700 3.506027 1.405076 0.000000 2.743181 2.967520 3.985356 3.706230 3.505460 5.047371 4.283333 1.405080 2.415868 0.000000 4.042988 5.108739 4.645325 4.915281 5.223727 6.338309 4.608004 2.433703 1.394941 2.789826 0.000000 4.042627 4.347912 5.169081 4.914989 4.607400 6.338019 5.223853 2.433622 2.789688 1.394933 2.416065 0.000000 4.555474 5.248820 5.437497 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3.516049 4.691607 5.770012 5.220456 7.059271 6.618876 7.421536 2.580418 3.070861 3.808875 1.791854 0.000000 3.779125 4.195218 4.321720 2.176283 2.828803 1.106576 2.765505 5.274413 6.140287 5.914118 7.396621 7.210571 7.862728 3.221625 2.596997 3.825847 1.794085 1.794294 0.000000 3.004482 4.467401 3.733164 2.214325 2.806747 3.524166 1.105852 3.093091 3.342873 3.885994 4.267331 4.703664 4.862926 3.813714 3.182745 2.581983 3.830897 4.384329 3.792196 0.000000 3.782503 4.968274 4.389329 2.175560 2.800866 2.792087 1.106075 4.531880 4.992799 5.258828 6.027303 6.248926 6.583501 3.824296 2.611545 3.119859 3.180604 3.793390 2.550714 1.787559 0.000000 2.941822 4.488534 2.965838 2.205389 3.520798 2.789032 1.104880 3.841730 4.012281 4.962464 5.220010 5.979200 6.085990 4.376472 3.826824 3.807498 2.603786 3.818029 3.095909 1.794567 1.790927 0.000000 2.329521 0.990941 2.946155 3.679203 4.096041 3.908256 4.961174 3.280269 4.370504 3.613406 5.459809 4.876120 5.671444 3.579798 5.077864 4.471605 4.058140 3.420737 4.962679 5.257127 5.822615 5.136318 0.000000 2.903930 4.405732 2.719994 4.122259 5.013245 5.226306 3.830868 2.173643 1.095907 3.444909 2.189677 3.927504 3.449191 5.521183 5.890720 4.705862 5.045614 5.776018 6.035789 3.370359 4.887356 3.585317 4.617232 0.000000 3.011216 2.726239 4.471866 3.709197 3.158198 4.889630 4.610639 2.179779 3.448523 1.095101 3.928600 2.183462 3.445914 2.899608 4.168930 2.659420 5.507022 4.776649 5.633846 4.282851 5.365171 5.291189 3.274299 4.343160 0.000000 4.993398 6.183546 5.165217 6.094181 6.527918 7.431751 5.713012 3.437946 2.176573 3.929246 1.095407 3.444497 2.180580 7.016743 7.386815 5.839786 7.431856 7.930367 8.167088 4.876184 6.638209 5.711482 6.368363 2.523569 5.023875 0.000000 5.049857 5.114738 6.262252 5.815695 5.231436 7.191142 6.258178 3.437157 3.927566 2.176401 3.444348 1.095520 2.180587 5.201381 6.094895 4.354883 7.745480 7.225887 7.867043 5.543180 6.992896 6.907344 5.464248 5.022876 2.513839 4.349473 0.000000 5.780941 6.445908 6.522617 6.744107 6.607259 8.205987 6.694922 3.916772 3.441766 3.442621 2.179505 2.179462 1.095860 6.887587 7.463236 5.696695 8.509497 8.498071 8.906559 5.780577 7.516604 7.070510 6.690955 4.356370 4.350970 2.511049 2.510425 0.000000 1.2081997 0.4654388 0.4505694 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= 165 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5980 LenP2D= 19773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.11D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 166 166 166 166 166 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -880.443682332590 -880.344758996826 0.098923335765 -880.693976131946 -0.349217135120 -879.149696058340 1.544280073606 -880.813287671945 -1.663591613605 -880.919140896632 -0.105853224687 -880.925681941227 -0.006541044596 -880.927994609604 -0.002312668377 -880.928301295689 -0.000306686085 -880.928312480561 -0.000011184872 -880.928314440326 -0.000001959765 -880.928326239565 -0.000011799239 -880.928326318285 -0.000000078720 -880.928326411297 -0.000000093012 -880.928326536734 -0.000000125437 -880.928326545642 -0.000000008909 -880.928326546321 -0.000000000678 -880.928326546401 -0.000000000081 -880.928326546405 -0.000000000004 -880.928326546 19 8.784218234608e+02 -4.006870701823e+03 1.278829620102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.11232295e-01 4.68612231e-01 1.51223608e+00 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 15 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010771540 0.001077590 0.065841476 0.002813878 0.075377827 -0.013444089 -0.027679931 -0.077877629 -0.092952357 -0.008427993 -0.002924333 0.030388273 -0.001247234 0.002621437 0.006296166 -0.001416920 -0.003653552 -0.006781046 0.001025097 -0.004479113 -0.000761443 0.040954887 0.010814413 0.006413761 -0.009810371 -0.008780570 -0.004788095 -0.004094375 0.009411279 0.001702928 0.003023630 -0.008389074 0.000194109 0.003982284 0.007204479 0.002828224 0.011935310 -0.000127571 0.003335352 -0.001061773 0.006119346 -0.002628224 -0.004277110 -0.002502705 0.005171831 0.007490205 -0.000028094 0.002378574 -0.000614894 -0.004260851 -0.004840005 -0.004475164 0.008264838 -0.002167593 -0.001590240 0.000002148 0.006528116 0.007041253 0.000073378 0.003294679 -0.004813485 -0.000174691 0.004586659 -0.001970335 -0.005607796 -0.004640300 0.000897251 -0.001454613 -0.002897292 -0.003479860 -0.004638057 -0.003709093 -0.004918415 0.004396969 -0.002305136 0.002366452 -0.005655568 -0.000311495 0.002567931 0.005493109 0.001547320 0.006551461 -0.000302595 0.001718698 0.092952357 0.018932057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -880.969408252576 -880.969439429692 -0.000031177117 -880.969433866564 0.000005563129 -880.969440308455 -0.000006441891 -880.969411344255 0.000028964200 -880.969411319015 0.000000025241 -880.969411595022 -0.000000276007 -880.969411629460 -0.000000034439 -880.969411674345 -0.000000044885 -880.969411675073 -0.000000000728 -880.969411675139 -0.000000000066 -880.969411675158 -0.000000000019 -880.969411675 12 8.771056910322e+02 -3.940866397737e+03 1.246816045217e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 939524096 MDV= 838648497 LenX= 838648497 LenY= 838619832 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= 14196 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.449456 -18.775975 -18.718360 -9.937450 -9.929686 -9.924359 -9.923017 -9.922091 -9.921746 -9.920813 -9.893534 -9.892730 -9.887166 -6.422882 -4.640934 -4.638278 -4.636731 -0.931260 -0.853836 -0.790553 -0.746422 -0.695421 -0.689688 -0.626562 -0.622579 -0.592795 -0.559948 -0.541795 -0.492665 -0.475921 -0.436746 -0.425634 -0.414859 -0.402126 -0.395837 -0.389217 -0.386955 -0.367740 -0.348957 -0.344111 -0.342781 -0.326001 -0.323219 -0.318186 -0.313882 -0.299765 -0.298053 -0.288288 -0.260945 -0.242899 -0.240858 -0.220306 -0.205942 -0.066378 -0.052600 -0.005863 0.023916 0.052462 0.069648 0.077557 0.091766 0.102073 0.108781 0.113511 0.116379 0.123754 0.125787 0.133132 0.145473 0.151035 0.161705 0.165096 0.171718 0.174742 0.183924 0.199251 0.209491 0.212530 0.221329 0.235540 0.241211 0.259750 0.264279 0.276771 0.282366 0.284707 0.301329 0.318821 0.326593 0.332894 0.339125 0.354949 0.357831 0.363862 0.377905 0.378860 0.383521 0.395861 0.400731 0.403724 0.410071 0.433629 0.442669 0.457403 0.481162 0.485732 0.501083 0.512826 0.534019 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0.49671 0.42966 0.43276 1.17443 0.81405 0.70965 0.63097 0.85139 0.87253 0.83362 0.08544 0.02494 0.08228 1.17424 0.81430 0.72210 0.70543 0.92494 0.89538 0.88844 0.21415 0.17248 0.17672 1.17425 0.81428 0.72354 0.69923 0.83913 0.94091 0.92587 0.10978 0.23605 0.20250 1.17425 0.81428 0.72197 0.70337 0.92523 0.86718 0.91304 0.21999 0.13249 0.20996 1.17438 0.81401 0.73329 0.61724 0.87920 0.91111 0.81417 0.03380 0.01619 0.19930 1.17442 0.81403 0.75614 0.55274 0.91000 0.91764 0.77345 -0.00252 0.18452 0.21883 1.17441 0.81403 0.75578 0.54320 0.91723 0.91965 0.76741 -0.01557 0.18761 0.19152 1.17442 0.81415 0.75664 0.52078 0.91137 0.91412 0.77680 0.03233 0.11003 0.20321 1.17442 0.81414 0.75595 0.52334 0.90768 0.91514 0.78040 0.01257 0.10844 0.23498 1.17444 0.81416 0.75855 0.53192 0.93356 0.89323 0.76880 0.14862 -0.00613 0.20524 0.50777 0.24022 0.50796 0.27535 0.51108 0.25814 0.50707 0.24259 0.50817 0.24968 0.50832 0.28292 0.50971 0.26115 0.50832 0.27159 0.50733 0.24303 0.47259 0.14382 0.51027 0.20600 0.51330 0.21477 0.51495 0.24936 0.51524 0.24993 0.51523 0.25098 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O C C C C C C C C C C H H H H H H H H H H H H H H H 1.111110 -0.689676 -0.639336 -0.079298 -0.688196 -0.665536 -0.681751 -0.192681 -0.299238 -0.255272 -0.213847 -0.227057 -0.222385 0.252013 0.216687 0.230788 0.250336 0.242142 0.208758 0.229141 0.220089 0.249636 0.383596 0.283734 0.271934 0.235692 0.234831 0.233787 0.00000 7.45465413e-01 5.40984104e-01 1.08493718e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8948 1.3750 2.7576 3.6174 -77.8380 -84.8067 -89.7817 -1.9287 -4.1503 -5.0922 6.3042 -0.6646 -5.6396 -1.9287 -4.1503 -5.0922 79.1200 6.1482 -0.9683 31.9337 -2.0098 18.1585 12.3004 23.4923 -0.2297 16.4836 -2362.5927 -632.9523 -652.0155 -22.3024 56.3046 -15.5328 -22.9469 29.0243 -83.6268 -512.7281 -548.3630 -210.9064 -0.7293 13.5593 -26.3462 0 -880.9694117 9.729E-9 2.064E-5 4.6869875,-0.494104,-4.1928835,-1.4339425,-3.0856328,-3.7859395 C01 [X(C10H15O2P1)] 0.7454654 0.5409841 1.0849372 @ -0.000051266 -0.000096078 0.000032642 -0.000026450 0.000073528 -0.000001041 0.000016456 0.000025556 -0.000004192 0.000047092 0.000036789 -0.000035897 -0.000015637 0.000021001 0.000005222 -0.000024062 -0.000042663 0.000002169 0.000023969 -0.000002837 0.000031172 0.000017470 -0.000014688 0.000024010 -0.000005717 -0.000018596 0.000005302 0.000020995 -0.000004474 -0.000025425 0.000003871 0.000009169 -0.000002782 -0.000002528 -0.000004295 -0.000000228 -0.000004341 -0.000011349 -0.000005671 0.000010659 -0.000004798 -0.000006796 0.000012738 0.000004581 -0.000003532 0.000000633 0.000006455 -0.000004819 0.000008901 0.000014094 0.000008943 -0.000004394 0.000010788 -0.000002434 0.000001263 0.000019393 0.000002233 -0.000006696 0.000009404 0.000000679 -0.000007671 0.000013143 0.000000260 -0.000008995 0.000001011 0.000013027 0.000000544 -0.000024051 -0.000018437 -0.000003988 0.000000500 0.000003420 -0.000000186 -0.000002849 -0.000010515 -0.000004394 -0.000009937 0.000007226 0.000003018 -0.000004147 -0.000009484 -0.000001283 -0.000004651 -0.000005051 183.07956099999996 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:28P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000078636 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.07956099999996 0 1 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:28P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8408.inp" -scrdir="/scratch/" chk=000078636-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078636 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 31 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000056 0.068654 0.021030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.738827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 935.9752255439 168 384 168 53 53 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.07956099999996 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:28P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.761956 0.000000 1.606513 2.843697 0.000000 1.913594 2.801218 2.964425 0.000000 2.850539 3.105794 4.265791 1.544666 0.000000 2.780923 3.186213 3.318504 1.548577 2.552129 0.000000 2.783631 4.162535 3.380761 1.549070 2.553299 2.548055 0.000000 1.865066 2.846524 2.883176 3.123047 3.471412 4.422978 3.518340 0.000000 2.817227 4.092457 3.185466 4.046509 4.616436 5.328831 3.955290 1.415627 0.000000 2.873734 3.150108 4.151634 3.807409 3.562203 5.138393 4.396595 1.415645 2.458983 0.000000 4.144562 5.220044 4.576731 5.262465 5.579685 6.637920 5.077471 2.444837 1.412998 2.833873 0.000000 4.182615 4.520953 5.292469 5.081334 4.747118 6.486419 5.427301 2.443931 2.832084 1.413204 2.451792 0.000000 4.685178 5.394672 5.465800 5.691548 5.632166 7.132943 5.714039 2.820912 2.449444 2.450751 1.414619 1.414890 0.000000 3.029885 2.622635 4.503196 2.200914 1.103734 2.815568 3.520057 3.733293 5.048397 3.597864 5.999173 4.845970 5.913978 0.000000 3.831429 4.093982 5.109942 2.170292 1.106879 2.773906 2.817515 4.507891 5.557641 4.586429 6.485730 5.678219 6.535196 1.791451 0.000000 3.091939 3.519722 4.582615 2.209499 1.105104 3.525632 2.783817 3.066947 4.135852 2.923174 4.882454 3.911788 4.786677 1.796482 1.785049 0.000000 2.903303 3.539695 2.856365 2.203305 3.517326 1.104722 2.815738 4.665701 5.363751 5.608650 6.743670 6.939389 7.426274 3.809211 3.807301 4.382377 0.000000 3.016910 2.768336 3.670882 2.202341 2.769870 1.103655 3.516049 4.691608 5.770012 5.220456 7.059272 6.618877 7.421537 2.580418 3.070861 3.808875 1.791853 0.000000 3.779126 4.195217 4.321720 2.176284 2.828803 1.106576 2.765506 5.274413 6.140287 5.914117 7.396622 7.210571 7.862728 3.221625 2.596997 3.825847 1.794084 1.794293 0.000000 3.004482 4.467401 3.733163 2.214325 2.806747 3.524166 1.105851 3.093091 3.342873 3.885994 4.267332 4.703664 4.862927 3.813714 3.182745 2.581984 3.830897 4.384329 3.792196 0.000000 3.782503 4.968274 4.389328 2.175560 2.800866 2.792087 1.106076 4.531880 4.992799 5.258827 6.027304 6.248926 6.583501 3.824295 2.611544 3.119858 3.180604 3.793390 2.550714 1.787558 0.000000 2.941823 4.488535 2.965837 2.205390 3.520798 2.789032 1.104880 3.841730 4.012281 4.962464 5.220011 5.979200 6.085990 4.376472 3.826824 3.807499 2.603786 3.818030 3.095909 1.794567 1.790927 0.000000 2.329521 0.990941 2.946156 3.679203 4.096040 3.908256 4.961174 3.280270 4.370503 3.613406 5.459810 4.876121 5.671445 3.579798 5.077864 4.471604 4.058140 3.420737 4.962679 5.257127 5.822615 5.136319 0.000000 2.903930 4.405732 2.719994 4.122258 5.013245 5.226306 3.830868 2.173643 1.095907 3.444909 2.189678 3.927504 3.449191 5.521182 5.890720 4.705862 5.045614 5.776018 6.035788 3.370359 4.887356 3.585317 4.617232 0.000000 3.011216 2.726239 4.471867 3.709197 3.158198 4.889631 4.610639 2.179780 3.448523 1.095101 3.928600 2.183462 3.445915 2.899607 4.168931 2.659420 5.507022 4.776650 5.633846 4.282851 5.365170 5.291190 3.274300 4.343160 0.000000 4.993398 6.183547 5.165217 6.094181 6.527919 7.431751 5.713012 3.437946 2.176574 3.929247 1.095408 3.444497 2.180579 7.016743 7.386815 5.839786 7.431857 7.930367 8.167089 4.876184 6.638209 5.711482 6.368364 2.523570 5.023875 0.000000 5.049858 5.114738 6.262253 5.815695 5.231436 7.191143 6.258178 3.437157 3.927566 2.176402 3.444348 1.095520 2.180588 5.201381 6.094896 4.354883 7.745480 7.225888 7.867043 5.543180 6.992896 6.907345 5.464249 5.022877 2.513839 4.349473 0.000000 5.780941 6.445908 6.522616 6.744106 6.607258 8.205987 6.694921 3.916771 3.441766 3.442620 2.179505 2.179461 1.095859 6.887586 7.463235 5.696694 8.509497 8.498071 8.906558 5.780577 7.516603 7.070510 6.690954 4.356370 4.350969 2.511049 2.510425 0.000000 C10H15O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 183.07956099999996 AuxInfo=1/0/N:5,6,7,13,11,12,9,10,8,4,2,3,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.1,13.4/rA:28P4OO1CCCCC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s4;s4;s1;s8;s8;s9;s10;s11s12;s5;s5;s5;s6;s6;s6;s7;s7;s7;s2;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2081997 0.4654388 0.4505693 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= 6328 NPrTT= 31193 LenC2= 5980 LenP2D= 19773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.11D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 165 165 165 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -880.486165670800 -880.237408436812 0.248757233988 -880.613219167460 -0.375810730648 -879.813770230311 0.799448937149 -880.945225115102 -1.131454884791 -880.964075107566 -0.018849992464 -880.969129371715 -0.005054264150 -880.969434315096 -0.000304943381 -880.969486554808 -0.000052239712 -880.969489384080 -0.000002829272 -880.969369308569 0.000120075511 -880.969368203740 0.000001104829 -880.969369742982 -0.000001539242 -880.969369747597 -0.000000004615 -880.969369787872 -0.000000040275 -880.969369789268 -0.000000001396 -880.969369789406 -0.000000000138 -880.969369789412 -0.000000000006 -880.969369789421 -0.000000000009 -880.969369789 19 8.771059272380e+02 -3.940866829610e+03 1.246816307039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 939524096 MDV= 838648217 LenX= 838648217 LenY= 838619552 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191902. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 2.46D+02 9.11D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 7.04D+01 1.67D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 1.87D-01 5.09D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 4.87D-05 7.40D-04. 50 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 8.47D-09 1.07D-05. 6 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 9.30D-13 8.87D-08. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 6.06D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 394 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.884 3.132 128.356 7.742 -10.183 102.587 273.370 11.801 278.834 24.052 -35.758 175.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1340.800S 2017-06-13T08:54:20.000+02:00 -76.44945 -18.77595 -18.71834 -9.93746 -9.92968 -9.92435 -9.92301 -9.92209 -9.92174 -9.92081 -9.89353 -9.89274 -9.88717 -6.42288 -4.64093 -4.63827 -4.63673 -0.93125 -0.85383 -0.79055 -0.74643 -0.69542 -0.68968 -0.62656 -0.62259 -0.59279 -0.55994 -0.54179 -0.49266 -0.47591 -0.43674 -0.42564 -0.41486 -0.40212 -0.39584 -0.38922 -0.38696 -0.36774 -0.34896 -0.34411 -0.34278 -0.32600 -0.32322 -0.31818 -0.31388 -0.29977 -0.29806 -0.28828 -0.26093 -0.24290 -0.24085 -0.22028 -0.20594 -0.06637 -0.05260 -0.00585 0.02393 0.05246 0.06967 0.07757 0.09177 0.10207 0.10878 0.11351 0.11638 0.12375 0.12580 0.13313 0.14548 0.15105 0.16170 0.16510 0.17172 0.17475 0.18392 0.19924 0.20949 0.21254 0.22135 0.23553 0.24122 0.25975 0.26427 0.27677 0.28236 0.28471 0.30137 0.31886 0.32660 0.33290 0.33912 0.35499 0.35783 0.36384 0.37790 0.37886 0.38351 0.39585 0.40072 0.40375 0.41009 0.43364 0.44270 0.45741 0.48115 0.48573 0.50109 0.51288 0.53404 0.56137 0.58690 0.59819 0.60932 0.60992 0.62647 0.64736 0.65370 0.70585 0.72743 0.76588 0.78582 0.79856 0.81944 0.84518 0.87562 0.88387 0.89836 0.93007 0.95430 0.95995 0.96905 0.99507 0.99867 1.02321 1.03631 1.06770 1.08114 1.10499 1.11304 1.14409 1.15639 1.16700 1.19909 1.23386 1.24665 1.27901 1.29816 1.34014 1.46322 1.48803 1.64815 4.73486 4.79961 4.81754 6.40516 22.30420 22.50628 22.53371 22.53978 22.62015 22.63093 22.64877 22.65741 22.66725 22.76198 41.44624 41.54458 166.78986 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O C C C C C C C C C C H H H H H H H H H H H H H H H 1.111283 -0.689753 -0.639473 -0.079273 -0.688365 -0.665564 -0.681597 -0.192693 -0.299000 -0.255340 -0.213847 -0.227006 -0.222395 0.252053 0.216731 0.230823 0.250313 0.242149 0.208764 0.229114 0.220068 0.249581 0.383585 0.283635 0.271942 0.235685 0.234800 0.233781 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O C C C C C C C C C C 1.111283 -0.306168 -0.639473 -0.079273 0.011242 0.035661 0.017166 -0.192693 -0.015365 0.016602 0.021838 0.007794 0.011385 0.00000 7.08249083e-01 1.14579055e+00 4.58981790e-01 1.68884494e+02 3.13236958e+00 1.28356331e+02 7.74216206e+00 -1.01834376e+01 1.02586878e+02 -9.2898 -5.1748 -0.0023 -0.0007 0.0012 3.3826 43.2334 45.7042 73.9626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.1913 45.5793 73.9530 129.5247 170.2888 178.1621 196.1314 212.5535 238.2946 248.4940 256.1791 260.8100 269.8376 289.8398 342.0518 355.4057 383.1631 401.3636 417.1626 467.0996 494.6231 571.1079 610.8449 661.6568 697.3445 707.5882 765.5332 800.6810 866.4155 939.3404 940.4930 942.7331 960.1891 973.3270 986.8896 987.8013 1005.6360 1009.6807 1017.2942 1021.1343 1035.7908 1078.6938 1092.8283 1173.7843 1187.5681 1193.3669 1219.9132 1230.5575 1309.9214 1376.8729 1377.3872 1379.1117 1403.7360 1425.9368 1453.0196 1464.2760 1468.6479 1471.6330 1476.8722 1478.8530 1497.7952 1586.5166 1595.9696 2974.2649 2976.2084 2980.6211 3065.3500 3070.3861 3076.4463 3082.2023 3091.9342 3096.9317 3128.1412 3136.2196 3146.1783 3156.0635 3167.7787 3591.9830 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