Gaussian 09 GINC-KIMIK2072 CBGUSER 000081704 EM64L-G09RevD.01 13-Jun-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 208.12599999999992 0 1 AuxInfo=1/0/N:16,12,15,14,10,9,8,13,5,7,6,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s7;s2s4s6;s8;s3s9;s10s13;s2;s15;s9;s10;s12;s12;s12;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18304.inp" -scrdir="/scratch/" chk=000081704.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 000081704 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 12 12 12 13 14 15 15 15 16 16 16 7 8 11 15 13 28 11 6 7 9 8 11 10 12 13 17 14 18 19 20 21 14 22 16 23 24 25 26 27 1.3628 1.3586 1.3758 1.4317 1.3635 0.9726 1.2497 1.4198 1.391 1.4059 1.3758 1.434 1.3938 1.4709 1.4017 1.0853 1.3981 1.0835 1.0948 1.0944 1.0944 1.3974 1.0879 1.5139 1.0954 1.0954 1.0934 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 13 6 6 7 5 5 8 1 1 5 1 1 6 5 5 13 7 7 14 2 2 4 8 8 8 19 19 20 3 3 9 10 10 13 2 2 2 16 16 23 15 15 15 25 25 26 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 15 28 7 9 9 8 11 11 5 10 10 6 12 12 13 17 17 14 18 18 4 6 6 19 20 21 20 21 21 9 14 14 13 22 22 16 23 24 23 24 24 25 26 27 26 27 27 106.872 117.6522 108.9537 105.7757 135.6897 118.5346 106.3713 128.4991 125.1296 110.2348 125.6496 124.1156 110.7462 115.8421 133.4117 118.6674 122.1179 119.2147 116.3899 121.9275 121.6825 122.4301 112.3588 125.2111 111.4949 110.6234 110.6162 107.7813 107.7734 108.4276 119.391 119.5551 121.0539 121.2385 118.5662 120.1953 109.0096 109.3239 109.3294 109.8829 109.8847 109.3939 110.9744 110.5803 110.5858 108.8735 108.8726 106.8398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 15 15 11 11 11 28 28 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 1 1 5 5 1 1 1 6 6 6 5 5 17 17 7 7 18 18 3 3 9 9 2 2 2 23 23 23 24 24 24 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 7 7 8 8 11 11 15 15 15 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 5 10 6 12 4 6 16 23 24 9 14 8 11 8 11 1 10 1 10 13 17 13 17 1 12 1 12 2 4 2 4 14 18 14 18 19 20 21 19 20 21 3 14 3 14 13 22 13 22 10 22 10 22 25 26 27 25 26 27 25 26 27 0.0174 -179.9763 -0.0197 -179.9493 0.0042 -179.9469 179.9932 -59.8744 59.8553 -179.9988 0.0059 -0.0032 179.983 179.9982 -0.0155 -0.0088 179.9851 179.9901 -0.0161 -179.9777 0.0054 0.024 -179.993 0.0143 179.927 -179.9726 -0.0598 -0.0485 -179.998 179.9353 -0.0141 179.9862 0.0009 -0.0067 -179.992 -0.0745 119.8522 -119.9864 -179.9838 -60.0572 60.1043 179.9948 -0.0099 0.0112 -179.9935 0.0214 -179.9936 -179.9932 -0.0082 179.9818 -0.003 -0.0135 -179.9983 179.9924 -59.0773 59.0597 60.2054 -178.8644 -60.7274 -60.2126 60.7176 178.8546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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= 7260 NPrTT= 37500 LenC2= 6605 LenP2D= 22094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.86D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00582 0.01151 0.01273 0.01639 0.01724 0.01920 0.02002 0.02012 0.02037 0.02067 0.02101 0.02109 0.02119 0.02126 0.02146 0.02172 0.02175 0.02283 0.03903 0.05448 0.05581 0.05757 0.05817 0.07306 0.07483 0.10614 0.13565 0.14801 0.15582 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16100 0.16315 0.17782 0.22052 0.22356 0.23337 0.24467 0.24780 0.25000 0.25000 0.25002 0.25149 0.25332 0.26947 0.29909 0.31839 0.34091 0.34198 0.34236 0.34274 0.34306 0.34317 0.34451 0.34623 0.35198 0.35483 0.35579 0.36192 0.39694 0.40376 0.41564 0.42635 0.43912 0.45582 0.45990 0.46053 0.47731 0.49762 0.51588 0.52064 0.52777 0.52998 0.83660 RFO step: Lambda=-1.92158482D-06. 1 2 3 0.00205041 0.00000413 0.00000000 0.00000174 0.00000096 0.00000096 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 R29 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 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 2.68707 2.66072 2.65040 2.82411 2.66461 1.86875 2.38384 2.76396 2.68941 2.66931 2.64098 2.76943 2.64074 2.81696 2.66722 2.06079 2.67020 2.06517 2.08158 2.08665 2.08664 2.69379 2.07333 2.88223 2.08819 2.08819 2.08868 2.08519 2.08519 1.85775 2.01608 1.93330 1.84607 2.35862 2.07850 1.87372 2.26554 2.14393 1.91802 2.19871 2.16645 1.92922 2.02958 2.32438 2.05303 2.12489 2.10526 2.03238 2.12696 2.12385 2.13984 1.94925 2.19408 1.92259 1.93293 1.93292 1.91250 1.91255 1.84899 2.02944 2.12091 2.13284 2.10317 2.08580 2.09421 1.86286 1.89095 1.89089 1.96521 1.96523 1.88615 1.91583 1.93692 1.93693 1.89021 1.89021 1.89245 0.00005 -3.14153 -0.00020 3.14158 0.00306 3.13846 3.14154 -1.02116 1.02105 -3.14159 0.00003 -0.00022 3.14146 3.14151 0.00001 0.00010 -3.14150 3.14158 -0.00002 3.14147 -0.00008 0.00003 -3.14152 0.00026 -3.14156 -3.14141 -0.00005 0.00315 3.13833 -3.13834 -0.00316 3.14159 -0.00001 0.00000 3.14159 -0.00068 2.11786 -2.11929 3.14115 -1.02349 1.02254 -3.14158 -0.00002 -0.00003 3.14153 0.00001 3.14158 -3.14158 0.00000 3.14156 -0.00001 0.00000 -3.14158 -3.14156 -1.05274 1.05279 1.06891 -3.12545 -1.01992 -1.06892 1.01990 3.12543 -0.00019 -0.00009 -0.00019 -0.00008 -0.00021 0.00004 0.00025 0.00020 0.00020 -0.00002 0.00020 0.00016 0.00019 0.00005 0.00005 0.00002 -0.00003 0.00002 0.00012 0.00002 0.00002 0.00022 0.00009 0.00009 0.00005 0.00006 0.00006 0.00006 0.00006 0.00020 0.00000 0.00006 -0.00006 0.00006 0.00000 -0.00003 0.00007 -0.00005 -0.00003 0.00007 -0.00004 -0.00008 0.00016 -0.00008 0.00004 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00018 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00019 0.00020 -0.00020 0.00019 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 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 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00036 -0.00031 -0.00020 -0.00169 -0.00027 0.00005 0.00027 0.00027 0.00045 -0.00008 0.00040 0.00005 0.00011 0.00004 0.00002 0.00008 -0.00008 0.00009 0.00015 0.00004 0.00004 0.00039 0.00009 0.00039 0.00025 0.00025 0.00005 0.00009 0.00009 0.00013 0.00057 0.00027 -0.00023 -0.00001 0.00024 -0.00010 0.00005 0.00005 0.00013 0.00020 -0.00034 0.00006 0.00048 -0.00054 0.00000 -0.00009 0.00010 0.00015 -0.00013 -0.00002 -0.00003 -0.00002 0.00006 0.00003 -0.00008 -0.00011 0.00012 0.00013 -0.00009 -0.00006 0.00018 -0.00012 0.00007 0.00017 -0.00025 0.00041 0.00063 0.00070 -0.00039 -0.00041 -0.00083 -0.00035 0.00002 0.00002 0.00010 0.00009 0.00013 -0.00007 -0.00008 0.00023 0.00004 -0.00291 0.00298 -0.00001 0.00011 -0.00015 0.00002 -0.00001 0.00023 0.00015 0.00010 0.00002 -0.00010 -0.00009 0.00001 0.00002 0.00011 0.00008 -0.00004 -0.00007 -0.00029 -0.00006 -0.00021 0.00002 -0.00301 0.00311 -0.00310 0.00302 0.00003 0.00001 0.00001 0.00000 0.00013 0.00024 0.00001 -0.00011 0.00000 -0.00023 0.00000 0.00003 0.00003 0.00005 -0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00005 -0.00013 0.00005 -0.00085 -0.00094 -0.00075 0.00084 0.00075 0.00093 -0.00031 -0.00015 -0.00029 0.00063 -0.00034 -0.00003 0.00005 0.00017 -0.00001 0.00000 0.00006 0.00022 0.00029 0.00004 0.00006 -0.00002 -0.00005 -0.00004 0.00020 0.00000 0.00000 0.00009 0.00014 -0.00001 -0.00005 -0.00005 0.00009 0.00008 0.00008 0.00052 -0.00030 0.00010 0.00005 0.00018 -0.00024 0.00006 0.00013 -0.00019 -0.00027 0.00013 0.00015 -0.00036 0.00027 0.00009 0.00018 -0.00007 -0.00012 -0.00002 0.00002 0.00000 -0.00002 0.00017 -0.00015 -0.00020 0.00023 0.00023 -0.00028 -0.00028 0.00030 0.00015 -0.00016 0.00001 -0.00008 -0.00009 0.00017 0.00005 -0.00013 -0.00013 -0.00007 -0.00007 0.00034 0.00029 -0.00011 -0.00011 0.00007 0.00007 -0.00021 0.00002 0.00002 -0.00004 -0.00001 -0.00016 0.00015 0.00001 -0.00012 0.00014 0.00000 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00005 0.00000 0.00003 -0.00001 -0.00016 0.00016 -0.00014 0.00018 -0.00002 0.00000 -0.00002 0.00001 -0.00005 -0.00038 0.00027 -0.00001 -0.00034 0.00032 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00021 -0.00020 0.00017 0.00037 -0.00003 -0.00017 0.00004 -0.00037 -0.00067 -0.00046 -0.00049 -0.00106 -0.00060 0.00003 0.00032 0.00045 0.00044 -0.00008 0.00046 0.00027 0.00041 0.00008 0.00008 0.00006 -0.00013 0.00005 0.00035 0.00004 0.00004 0.00048 0.00023 0.00038 0.00020 0.00020 0.00014 0.00018 0.00018 0.00066 0.00027 0.00038 -0.00018 0.00018 0.00000 -0.00004 0.00019 -0.00015 -0.00014 0.00033 -0.00019 -0.00030 0.00076 -0.00045 0.00018 -0.00016 -0.00002 0.00013 -0.00011 -0.00002 -0.00005 0.00015 -0.00009 -0.00017 0.00015 0.00013 -0.00016 -0.00015 0.00021 0.00009 0.00001 -0.00011 -0.00001 0.00008 -0.00007 0.00046 0.00050 0.00057 -0.00046 -0.00048 -0.00049 -0.00005 -0.00008 -0.00009 0.00016 0.00016 -0.00008 -0.00005 -0.00006 0.00018 0.00003 -0.00307 0.00313 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00020 0.00014 0.00007 0.00001 -0.00009 -0.00008 0.00001 0.00002 0.00012 0.00007 -0.00002 -0.00007 -0.00024 -0.00005 -0.00018 0.00001 -0.00316 0.00327 -0.00323 0.00320 0.00000 0.00002 -0.00001 0.00000 0.00007 -0.00014 0.00029 -0.00012 -0.00034 0.00009 -0.00001 0.00001 0.00004 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00007 -0.00015 -0.00068 -0.00057 -0.00079 0.00067 0.00079 0.00057 2.68639 2.66026 2.64992 2.82305 2.66400 1.86878 2.38416 2.76441 2.68985 2.66924 2.64144 2.76971 2.64115 2.81704 2.66730 2.06086 2.67008 2.06522 2.08193 2.08669 2.08668 2.69427 2.07356 2.88261 2.08839 2.08839 2.08883 2.08537 2.08537 1.85841 2.01635 1.93368 1.84589 2.35880 2.07850 1.87368 2.26573 2.14378 1.91788 2.19904 2.16627 1.92892 2.03034 2.32393 2.05321 2.12474 2.10524 2.03251 2.12685 2.12383 2.13979 1.94941 2.19398 1.92242 1.93308 1.93305 1.91234 1.91241 1.84919 2.02953 2.12092 2.13274 2.10316 2.08588 2.09414 1.86332 1.89145 1.89145 1.96475 1.96475 1.88566 1.91578 1.93684 1.93684 1.89038 1.89038 1.89237 0.00000 -3.14159 -0.00002 -3.14157 -0.00001 -3.14159 3.14154 -1.02117 1.02105 -3.14158 0.00002 -0.00002 -3.14159 3.14159 0.00002 0.00001 -3.14158 3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 0.00002 3.14157 3.14159 -0.00004 -0.00001 -3.14159 -3.14157 0.00004 3.14159 0.00000 0.00000 3.14159 -0.00061 2.11772 -2.11901 3.14103 -1.02383 1.02263 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14158 -1.05267 1.05264 1.06823 -3.12602 -1.02071 -1.06825 1.02069 3.12600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000077 0.008567 0.002050 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.761219e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 10 10 12 12 12 13 14 15 15 15 16 16 16 7 8 11 15 13 28 11 6 7 9 8 11 10 12 13 17 14 18 19 20 21 14 22 16 23 24 25 26 27 1.4219 1.408 1.4025 1.4945 1.41 0.9889 1.2615 1.4626 1.4232 1.4125 1.3975 1.4655 1.3974 1.4907 1.4114 1.0905 1.413 1.0928 1.1015 1.1042 1.1042 1.4255 1.0972 1.5252 1.105 1.105 1.1053 1.1034 1.1034 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 7 11 13 6 6 7 5 5 8 1 1 5 1 1 6 5 5 13 7 7 14 2 2 4 8 8 8 19 19 20 3 3 9 10 10 13 2 2 2 16 16 23 15 15 15 25 25 26 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 15 28 7 9 9 8 11 11 5 10 10 6 12 12 13 17 17 14 18 18 4 6 6 19 20 21 20 21 21 9 14 14 13 22 22 16 23 24 23 24 24 25 26 27 26 27 27 106.4412 115.5129 110.7702 105.7719 135.1391 119.0891 107.356 129.806 122.8379 109.8946 125.9767 124.1287 110.5363 116.2866 133.1771 117.6299 121.7474 120.6227 116.4466 121.8656 121.6878 122.6037 111.6839 125.7113 110.1562 110.7485 110.7484 109.5784 109.5813 105.9391 116.2781 121.5189 122.203 120.5027 119.5076 119.9897 106.7339 108.3436 108.3397 112.5983 112.5996 108.0682 109.769 110.9774 110.9778 108.3012 108.3013 108.4293 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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|-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 8 8 7 7 15 15 11 11 11 28 28 7 7 9 9 6 6 9 9 6 6 7 7 5 5 11 11 5 5 8 8 1 1 5 5 1 1 1 6 6 6 5 5 17 17 7 7 18 18 3 3 9 9 2 2 2 23 23 23 24 24 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 7 7 8 8 11 11 15 15 15 13 13 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 5 10 6 12 4 6 16 23 24 9 14 8 11 8 11 1 10 1 10 13 17 13 17 1 12 1 12 2 4 2 4 14 18 14 18 19 20 21 19 20 21 3 14 3 14 13 22 13 22 10 22 10 22 25 26 27 25 26 27 25 26 0.0031 -179.9964 -0.0114 -180.0007 0.1752 -180.1792 179.9967 -58.508 58.5021 -180.0 0.0016 -0.0125 -180.0074 179.9955 0.0007 0.0058 -179.9947 179.9993 -0.0012 179.9927 -0.0047 0.0016 -179.9958 0.0151 180.0019 180.0103 -0.0028 0.1807 -180.187 -179.8134 -0.1811 179.9996 -0.0008 0.0002 179.9998 -0.0392 121.3447 -121.4266 179.9745 -58.6416 58.5871 180.0006 -0.001 -0.002 -180.0036 0.0005 -180.0006 -179.9991 -0.0001 179.9983 -0.0007 -0.0001 -179.999 180.0017 -60.3177 60.3206 61.2442 -179.0751 -58.4369 -61.2448 58.4358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:16,12,15,14,10,9,8,13,5,7,6,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s7;s2s4s6;s8;s3s9;s10s13;s2;s15;s9;s10;s12;s12;s12;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.557297 0.000000 5.459176 5.042216 0.000000 4.268706 2.301922 6.909452 0.000000 2.259088 2.845781 3.660655 3.711927 0.000000 2.250082 2.334602 4.988274 2.384323 1.419768 0.000000 1.362785 4.183019 4.106235 4.606406 1.391037 2.241560 0.000000 1.358619 3.647699 5.869714 2.948127 2.238224 1.375787 2.185812 0.000000 3.569332 2.969019 2.387399 4.566665 1.405894 2.617037 2.404145 3.635343 0.000000 2.452314 5.291439 3.671947 5.973095 2.460160 3.591467 1.393773 3.538372 2.845496 0.000000 3.628270 1.375813 5.659780 1.249740 2.570412 1.434034 3.646338 2.493951 3.321429 4.951387 0.000000 2.398228 4.557972 7.340014 3.071361 3.697922 2.614900 3.555755 1.470884 5.082327 4.823446 3.213507 0.000000 4.096434 4.356678 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13227 0.85932 0.95422 0.86979 1.07104 1.17017 1.22997 0.19395 0.28639 0.44370 1.13228 0.85936 0.94354 0.88596 1.13215 1.06343 1.26414 0.30402 0.21423 0.46496 1.13223 0.85949 0.94681 0.88286 1.07772 1.08843 1.31915 0.25806 0.32257 0.52546 1.13249 0.85920 0.97097 0.86014 1.14635 1.21342 1.02930 0.28582 0.37385 0.38833 1.17422 0.81376 0.75289 0.39155 0.91204 0.94602 0.80962 -0.11899 -0.11797 0.22515 1.17410 0.81381 0.74250 0.42450 0.91454 0.91193 0.88226 -0.01121 -0.03933 0.24693 1.17423 0.81380 0.76650 0.29245 0.97269 0.76221 0.88206 -0.07447 0.06376 0.20465 1.17442 0.81377 0.77876 0.31593 0.75065 0.98341 0.79962 -0.01749 -0.05914 0.17795 1.17426 0.81400 0.74252 0.57665 0.92375 0.93089 0.79957 0.13359 0.18501 0.23418 1.17430 0.81412 0.74774 0.53550 0.92778 0.93601 0.78290 0.11860 0.07265 0.23622 1.17450 0.81372 0.79852 0.20296 0.93375 0.80184 0.75730 0.08082 0.08970 0.16976 1.17410 0.81433 0.72648 0.70043 0.94585 0.88340 0.94801 0.18801 0.16850 0.22877 1.17437 0.81397 0.77549 0.27532 0.96658 0.78226 0.81860 -0.14031 -0.01035 0.19830 1.17427 0.81412 0.74302 0.54432 0.92101 0.91639 0.82139 0.12081 0.08456 0.28175 1.17433 0.81424 0.74974 0.56669 0.74282 0.88995 0.98622 0.05591 0.03954 0.19697 1.17418 0.81433 0.72671 0.67462 0.93303 0.86573 0.93896 0.21507 0.11381 0.22979 0.51055 0.19076 0.51639 0.22815 0.50930 0.24754 0.50649 0.23539 0.50651 0.23531 0.51792 0.26036 0.51797 0.25847 0.51794 0.25852 0.51197 0.27147 0.51249 0.25803 0.51250 0.25800 0.49412 0.15269 2.1318 0.6773 0.0034 2.2368 -78.1797 -87.2136 -94.0507 -2.6754 -0.0098 -0.0040 8.3016 -0.7323 -7.5693 -2.6754 -0.0098 -0.0040 99.3009 -35.7889 -0.0163 2.7644 65.8597 0.0337 -5.3075 -6.6326 0.0063 0.0082 -2565.2851 -2060.5674 -112.6932 37.5620 -0.0588 68.2832 0.0032 0.0346 0.0040 -709.9019 -520.1992 -371.4372 -0.0462 -0.0148 11.7564 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 0 208.12599999999992 AuxInfo=1/0/N:16,12,15,14,10,9,8,13,5,7,6,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s7;s2s4s6;s8;s3s9;s10s13;s2;s15;s9;s10;s12;s12;s12;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.657606 0.000000 5.575943 5.112506 0.000000 4.337945 2.337746 7.004030 0.000000 2.329075 2.925620 3.683675 3.802858 0.000000 2.305677 2.373554 5.042752 2.428428 1.462625 0.000000 1.421934 4.287655 4.168748 4.706932 1.423176 2.301364 0.000000 1.407993 3.695172 5.967725 2.963482 2.304765 1.397546 2.266636 0.000000 3.652398 3.053205 2.396372 4.660493 1.412541 2.657709 2.444460 3.705282 0.000000 2.511828 5.407113 3.761305 6.079264 2.491954 3.655197 1.397421 3.624032 2.894977 0.000000 3.703685 1.402532 5.742606 1.261474 2.651703 1.465521 3.741426 2.514387 3.404537 5.053923 0.000000 2.462428 4.590041 7.456156 3.050528 3.782891 2.650705 3.659999 1.490673 5.168009 4.937557 3.215485 0.000000 4.169244 4.452783 1.410049 6.024260 2.415906 3.852563 2.759016 4.636529 1.411430 2.464424 4.780333 6.126787 0.000000 3.745349 5.453039 2.474237 6.629248 2.826543 4.248847 2.389181 4.618523 2.483668 1.413011 5.463084 6.045718 1.425490 0.000000 6.053086 1.494455 6.253409 2.740899 4.420060 3.747432 5.775258 4.955620 4.432580 6.899262 2.450728 5.584505 5.791680 6.886361 0.000000 7.039760 2.423271 5.938730 4.233610 5.069455 4.786303 6.490379 6.118114 4.641309 7.415402 3.724662 6.936523 5.829285 7.108944 1.525212 0.000000 4.521111 2.503236 2.611605 4.529867 2.192161 3.024888 3.447659 4.294510 1.090525 3.985350 3.289631 5.668969 2.179325 3.468978 3.686261 3.655434 0.000000 2.818488 6.406843 4.663064 6.851409 3.482064 4.474614 2.181638 4.144069 3.987753 1.092839 5.922457 5.265398 3.464820 2.193900 7.901204 8.480828 5.078166 0.000000 2.504213 5.610312 7.950928 4.151228 4.378452 3.493547 3.894803 2.137071 5.790988 4.990003 4.264994 1.101525 6.568188 6.249221 6.666037 7.988991 6.430135 5.085275 0.000000 3.208284 4.617530 7.889686 2.850609 4.250115 3.010755 4.296516 2.146541 5.568765 5.592347 3.251532 1.104208 6.609403 6.632110 5.446175 6.849777 5.956902 5.965237 1.802164 0.000000 3.208773 4.615296 7.889621 2.847675 4.250014 3.010465 4.296801 2.146533 5.568586 5.592759 3.250866 1.104200 6.609413 6.632365 5.442565 6.845791 5.956543 5.965836 1.802190 1.763006 0.000000 4.667524 6.493840 2.722709 7.726307 3.923502 5.343501 3.391332 5.651664 3.468529 2.174289 6.556151 7.044540 2.190728 1.097161 7.900291 8.017254 4.362842 2.527586 7.159814 7.647325 7.647652 0.000000 6.305366 2.119885 6.917428 2.676403 4.882728 4.056295 6.167618 5.129537 5.033405 7.346085 2.701795 5.580902 6.398209 7.427230 1.105021 2.200597 4.364406 8.308569 6.666339 5.519626 5.222338 8.455867 0.000000 6.308690 2.119835 6.917443 2.678444 4.884399 4.058081 6.170297 5.132542 5.033926 7.348776 2.701691 5.584261 6.399117 7.429148 1.105021 2.200612 4.363498 8.311727 6.670321 5.229217 5.518904 8.457812 1.788735 0.000000 8.051748 3.396060 6.959254 4.870384 6.149521 5.767818 7.566244 7.054346 5.745792 8.515986 4.584294 7.748505 6.918002 8.210234 2.165246 1.105283 4.750457 9.577913 8.826786 7.587073 7.582545 9.108036 2.549736 2.549758 0.000000 7.048856 2.678513 5.482393 4.661819 4.979981 4.888356 6.383522 6.243295 4.397117 7.204782 4.006476 7.169688 5.481250 6.793885 2.179187 1.103437 3.384772 8.278482 8.184863 7.027123 7.244527 7.650865 3.114900 2.549586 1.790298 0.000000 7.045858 2.678543 5.482360 4.660634 4.978322 4.886854 6.380909 6.240803 4.396502 7.202013 4.006532 7.167051 5.480173 6.791768 2.179191 1.103436 3.385930 8.275287 8.181596 7.245994 7.021023 7.648694 2.549579 3.114913 1.790300 1.790245 0.000000 6.048731 6.075422 0.988899 7.894035 4.400800 5.821461 4.627389 6.618244 3.238536 3.927723 6.634462 8.106922 1.988749 2.522740 7.239583 6.916018 3.582977 4.662330 8.502915 8.583950 8.583985 2.346321 7.893176 7.893538 7.924987 6.438299 6.437841 0.000000 0.6230157 0.4304742 0.2558106 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= 180 180 180 180 180 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 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= 7260 NPrTT= 37500 LenC2= 6574 LenP2D= 21880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.57D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.092234284173 -764.066865618805 0.025368665368 -764.291227916357 -0.224362297552 -764.268093396544 0.023134519813 -764.384190147312 -0.116096750768 -764.410176532176 -0.025986384864 -764.411501894073 -0.001325361897 -764.411891598796 -0.000389704723 -764.411910764197 -0.000019165402 -764.411856886754 0.000053877444 -764.411855926506 0.000000960247 -764.411857284850 -0.000001358343 -764.411857278835 0.000000006015 -764.411857317293 -0.000000038458 -764.411857322079 -0.000000004786 -764.411857322272 -0.000000000193 -764.411857322283 -0.000000000011 -764.411857322282 0.000000000001 -764.411857322 18 7.620265336800e+02 -3.943805188438e+03 1.339011945323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.38716979e-01 2.66453677e-01 1.32762356e-03 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.018072059 -0.035398305 -0.000003941 0.026175353 0.009326264 -0.000013482 -0.008703795 0.029910979 -0.000015465 -0.016841171 -0.011207668 -0.000036857 0.008456701 0.032321322 -0.000003580 -0.009834847 0.003775586 -0.000054538 0.037814309 0.015364150 0.000013029 -0.023879176 -0.019898927 0.000086111 -0.005742688 0.010941538 -0.000031654 -0.000888120 -0.003324766 -0.000021943 -0.006875614 -0.005031960 0.000076636 -0.003630383 -0.008084141 -0.000041457 -0.015209443 -0.018170237 0.000011916 0.015716436 -0.014291480 0.000031840 -0.023337561 0.010263304 0.000013895 0.009728450 0.002551732 0.000029128 -0.003833192 0.001365480 0.000001764 0.004357518 -0.004820780 0.000005236 0.005780581 -0.001883744 0.000008969 -0.007104504 -0.000109862 0.002567667 -0.007137589 -0.000120075 -0.002576725 0.006902246 0.002747032 -0.000000267 -0.005438909 -0.005390870 -0.003536282 -0.005407992 -0.005387941 0.003502947 -0.006297734 0.001922749 0.000003845 0.001521681 0.002668508 0.005966475 0.001533314 0.002677365 -0.005984222 0.014104074 0.007284745 0.000000954 0.037814309 0.011160803 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.427410221786 -764.427461063117 -0.000050841331 -764.427457901024 0.000003162093 -764.427461744362 -0.000003843338 -764.427461814075 -0.000000069712 -764.427461856415 -0.000000042341 -764.427461858745 -0.000000002329 -764.427461858973 -0.000000000229 -764.427461858966 0.000000000007 -764.427461859011 -0.000000000045 -764.427461859 10 7.608646525987e+02 -3.903981009488e+03 1.319949366466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85923 0.95794 0.89902 1.04059 1.14165 1.23344 0.22051 0.31313 0.45740 1.13241 0.85925 0.94998 0.90979 1.10180 1.04960 1.25960 0.31743 0.23314 0.47331 1.13231 0.85944 0.94858 0.90124 1.07645 1.05531 1.32077 0.27751 0.32919 0.53556 1.13252 0.85917 0.97282 0.86447 1.13798 1.20741 1.03212 0.28823 0.37585 0.39351 1.17430 0.81382 0.75052 0.43566 0.89201 0.93364 0.80027 -0.13479 -0.13295 0.22997 1.17420 0.81388 0.73863 0.48114 0.89339 0.89513 0.87012 -0.03473 -0.05172 0.25518 1.17435 0.81384 0.76417 0.34774 0.95602 0.74044 0.86957 -0.08603 0.06294 0.21276 1.17454 0.81380 0.77774 0.36549 0.73299 0.96734 0.78407 -0.02099 -0.06251 0.18816 1.17429 0.81401 0.74433 0.58636 0.92050 0.92719 0.79232 0.13788 0.17458 0.23247 1.17433 0.81414 0.74788 0.54718 0.92283 0.92885 0.78142 0.10740 0.06654 0.23990 1.17458 0.81373 0.79610 0.26101 0.91881 0.79415 0.74489 0.07404 0.07918 0.17472 1.17414 0.81435 0.72552 0.71553 0.93518 0.87632 0.94341 0.18489 0.16714 0.22783 1.17447 0.81399 0.77344 0.32878 0.95180 0.75970 0.81192 -0.11488 -0.01913 0.20762 1.17432 0.81417 0.74262 0.55089 0.91583 0.90069 0.81468 0.12211 0.06570 0.28224 1.17444 0.81421 0.75049 0.59582 0.71159 0.88432 0.97808 0.06202 0.04810 0.19729 1.17422 0.81436 0.72579 0.68478 0.92675 0.85802 0.93588 0.21134 0.11417 0.23138 0.50686 0.19459 0.51147 0.23578 0.50618 0.25444 0.50200 0.24012 0.50198 0.24002 0.51281 0.26575 0.51309 0.25886 0.51311 0.25891 0.50744 0.28023 0.50863 0.26071 0.50863 0.26068 0.48581 0.16178 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.255314 -0.286323 -0.436368 -0.264077 0.237543 -0.035223 0.144189 0.279376 -0.503928 -0.330460 0.168791 -0.764307 0.312279 -0.383253 -0.216367 -0.676688 0.298549 0.252748 0.239385 0.257885 0.258001 0.221439 0.228047 0.227983 0.212324 0.230664 0.230695 0.352409 0.00000 7.13291871e-01 3.31387219e-01 -1.54076012e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8130 0.8423 -0.0039 1.9991 -75.9733 -87.0222 -94.8741 -1.9801 -0.0077 -0.0056 9.9832 -1.0657 -8.9176 -1.9801 -0.0077 -0.0056 92.6886 -30.4793 -0.2425 0.6136 68.3173 -0.1689 -7.9520 -5.7959 -0.1117 -0.0199 -2653.4026 -2087.7007 -114.4191 45.6659 0.2570 85.7568 -0.2159 0.3458 -0.1674 -722.4713 -548.6412 -380.9307 0.0362 0.0718 11.2423 0 -764.4274619 5.275E-9 1.619E-4 7.4222985,-0.792307,-6.6299915,-1.4721304,-0.0056925,-0.0041777 C01 [X(C12H12O4)] 0.7132919 0.3313872 -0.0015408 @ -0.000111425 0.000392588 -0.000032016 -0.000080368 -0.000158819 0.000213963 -0.000049966 -0.000253198 -0.000001217 -0.000197503 -0.000156104 0.000294241 -0.000007543 0.000289524 0.000040044 -0.000045483 0.000059745 0.000186848 -0.000005763 -0.000466372 -0.000009472 0.000237838 -0.000393579 0.000055172 0.000017020 -0.000069625 0.000002641 0.000141531 0.000144167 -0.000001072 0.000034202 0.000376080 -0.000762743 -0.000200427 0.000152526 -0.000001019 -0.000095020 0.000389153 0.000002010 0.000097347 -0.000215509 0.000000248 0.000244106 -0.000117490 0.000014788 -0.000051284 0.000061018 0.000006667 -0.000021274 0.000005038 -0.000003879 0.000009620 -0.000023036 -0.000000870 0.000078216 -0.000091645 0.000002527 -0.000005764 -0.000026030 0.000023479 -0.000005735 -0.000014363 -0.000023686 0.000079787 0.000029123 -0.000000422 -0.000054887 -0.000005558 -0.000030801 -0.000071322 0.000008108 0.000027627 -0.000059438 0.000023052 -0.000001348 0.000043080 0.000012483 0.000049138 0.000043771 0.000011480 -0.000050610 0.000036684 0.000037243 -0.000000236 208.12599999999992 AuxInfo=1/0/N:16,12,15,14,10,9,8,13,5,7,6,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s7;s2s4s6;s8;s3s9;s10s13;s2;s15;s9;s10;s12;s12;s12;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000081704 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:16,12,15,14,10,9,8,13,5,7,6,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s7;s2s4s6;s8;s3s9;s10s13;s2;s15;s9;s10;s12;s12;s12;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18777.inp" -scrdir="/scratch/" chk=000081704-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 000081704 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000763 0.000161 0.008934 0.002777 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.113710e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1058.7395201964 184 432 184 58 58 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 0 208.12599999999992 AuxInfo=1/0/N:16,12,15,14,10,9,8,13,5,7,6,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s7;s2s4s6;s8;s3s9;s10s13;s2;s15;s9;s10;s12;s12;s12;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.657607 0.000000 5.575943 5.112506 0.000000 4.337945 2.337746 7.004030 0.000000 2.329075 2.925620 3.683674 3.802858 0.000000 2.305678 2.373554 5.042751 2.428427 1.462624 0.000000 1.421934 4.287655 4.168748 4.706932 1.423176 2.301364 0.000000 1.407993 3.695171 5.967724 2.963482 2.304764 1.397546 2.266635 0.000000 3.652398 3.053205 2.396371 4.660493 1.412541 2.657709 2.444460 3.705282 0.000000 2.511827 5.407112 3.761305 6.079264 2.491954 3.655197 1.397420 3.624031 2.894977 0.000000 3.703686 1.402532 5.742605 1.261474 2.651702 1.465520 3.741427 2.514387 3.404537 5.053923 0.000000 2.462429 4.590041 7.456156 3.050527 3.782891 2.650705 3.659999 1.490673 5.168010 4.937557 3.215486 0.000000 4.169244 4.452784 1.410049 6.024260 2.415906 3.852563 2.759016 4.636528 1.411430 2.464424 4.780333 6.126787 0.000000 3.745349 5.453040 2.474237 6.629248 2.826544 4.248847 2.389181 4.618523 2.483668 1.413011 5.463085 6.045718 1.425490 0.000000 6.053087 1.494456 6.253408 2.740900 4.420060 3.747432 5.775259 4.955620 4.432580 6.899262 2.450728 5.584505 5.791681 6.886361 0.000000 7.039761 2.423272 5.938730 4.233610 5.069455 4.786302 6.490379 6.118114 4.641309 7.415403 3.724662 6.936524 5.829285 7.108945 1.525211 0.000000 4.521112 2.503236 2.611604 4.529867 2.192161 3.024888 3.447660 4.294510 1.090525 3.985350 3.289631 5.668970 2.179326 3.468979 3.686261 3.655434 0.000000 2.818488 6.406843 4.663064 6.851408 3.482064 4.474614 2.181637 4.144069 3.987753 1.092839 5.922457 5.265397 3.464820 2.193900 7.901204 8.480828 5.078167 0.000000 2.504213 5.610312 7.950928 4.151228 4.378451 3.493548 3.894803 2.137072 5.790988 4.990003 4.264994 1.101525 6.568188 6.249221 6.666037 7.988991 6.430135 5.085275 0.000000 3.208285 4.617530 7.889686 2.850609 4.250114 3.010756 4.296516 2.146541 5.568765 5.592346 3.251532 1.104208 6.609403 6.632110 5.446176 6.849778 5.956902 5.965236 1.802164 0.000000 3.208773 4.615295 7.889620 2.847674 4.250013 3.010465 4.296801 2.146532 5.568585 5.592758 3.250866 1.104199 6.609412 6.632365 5.442565 6.845791 5.956543 5.965836 1.802189 1.763006 0.000000 4.667524 6.493840 2.722709 7.726307 3.923503 5.343501 3.391332 5.651664 3.468529 2.174289 6.556152 7.044540 2.190727 1.097161 7.900291 8.017254 4.362843 2.527587 7.159814 7.647325 7.647652 0.000000 6.305366 2.119885 6.917427 2.676404 4.882728 4.056295 6.167618 5.129537 5.033404 7.346084 2.701795 5.580903 6.398209 7.427230 1.105021 2.200596 4.364406 8.308568 6.666339 5.519627 5.222338 8.455866 0.000000 6.308690 2.119834 6.917442 2.678445 4.884398 4.058080 6.170297 5.132542 5.033926 7.348776 2.701690 5.584262 6.399117 7.429148 1.105021 2.200612 4.363497 8.311726 6.670321 5.229217 5.518903 8.457812 1.788735 0.000000 8.051748 3.396059 6.959253 4.870384 6.149521 5.767818 7.566244 7.054346 5.745792 8.515985 4.584293 7.748505 6.918002 8.210234 2.165245 1.105283 4.750456 9.577912 8.826786 7.587073 7.582545 9.108035 2.549735 2.549758 0.000000 7.048857 2.678514 5.482393 4.661820 4.979982 4.888356 6.383523 6.243295 4.397117 7.204782 4.006476 7.169689 5.481251 6.793886 2.179187 1.103437 3.384772 8.278483 8.184863 7.027124 7.244527 7.650865 3.114900 2.549586 1.790298 0.000000 7.045858 2.678543 5.482360 4.660634 4.978322 4.886854 6.380910 6.240802 4.396502 7.202013 4.006532 7.167051 5.480173 6.791768 2.179190 1.103436 3.385929 8.275287 8.181596 7.245994 7.021023 7.648694 2.549577 3.114912 1.790299 1.790245 0.000000 6.048732 6.075423 0.988899 7.894036 4.400800 5.821461 4.627390 6.618244 3.238536 3.927724 6.634462 8.106922 1.988749 2.522739 7.239583 6.916018 3.582978 4.662330 8.502916 8.583951 8.583985 2.346321 7.893176 7.893538 7.924987 6.438300 6.437842 0.000000 C12H12O4 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 0 208.12599999999992 AuxInfo=1/0/N:16,12,15,14,10,9,8,13,5,7,6,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1/rA:28OOOO1C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s5;s7;s2s4s6;s8;s3s9;s10s13;s2;s15;s9;s10;s12;s12;s12;s14;s15;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6230156 0.4304742 0.2558106 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= 7260 NPrTT= 37500 LenC2= 6574 LenP2D= 21880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.57D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.122094876530 -764.068461361880 0.053633514651 -764.303424836471 -0.234963474591 -764.279254227258 0.024170609213 -764.390001153753 -0.110746926494 -764.425726160175 -0.035725006422 -764.426896871694 -0.001170711520 -764.427405190043 -0.000508318349 -764.427435955132 -0.000030765089 -764.427437543004 -0.000001587871 -764.427430613106 0.000006929898 -764.427430625017 -0.000000011912 -764.427430759514 -0.000000134497 -764.427430798411 -0.000000038897 -764.427430807344 -0.000000008933 -764.427430807707 -0.000000000364 -764.427430807715 -0.000000000008 -764.427430807734 -0.000000000019 -764.427430808 18 7.608647818625e+02 -3.903981250371e+03 1.319949517504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 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= 8.40D-15 1.15D-09 XBig12= 4.14D+02 1.21D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.77D+02 3.06D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 8.82D-01 7.75D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 4.49D-04 2.15D-03. 63 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 6.35D-08 2.68D-05. 14 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 9.60D-12 3.59D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.52D-15 3.42D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.357 -13.960 181.755 0.049 0.030 71.013 347.553 -29.690 369.099 0.136 0.158 109.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1364.100S 2017-06-13T06:29:20.000+02:00 -18.83543 -18.79973 -18.79348 -18.75189 -10.02700 -9.98626 -9.97257 -9.96311 -9.95345 -9.92782 -9.92624 -9.92369 -9.91938 -9.90690 -9.90563 -9.89385 -1.02440 -0.99844 -0.97073 -0.92106 -0.78911 -0.75203 -0.70704 -0.69897 -0.68315 -0.64454 -0.60262 -0.56983 -0.56319 -0.54028 -0.50806 -0.50038 -0.46380 -0.43339 -0.43300 -0.42927 -0.41829 -0.40379 -0.39397 -0.38817 -0.37454 -0.36973 -0.36884 -0.35899 -0.35269 -0.34799 -0.34603 -0.34327 -0.32045 -0.31808 -0.30541 -0.29318 -0.28375 -0.26535 -0.25045 -0.22414 -0.20645 -0.19665 -0.07660 -0.04772 -0.02238 0.02801 0.04697 0.05755 0.06493 0.08522 0.08950 0.10332 0.10959 0.11447 0.13349 0.13372 0.14244 0.15224 0.15296 0.16472 0.16559 0.18402 0.18739 0.19248 0.19393 0.19734 0.20641 0.21575 0.23681 0.23975 0.25432 0.26444 0.26493 0.27078 0.27232 0.27359 0.27896 0.28917 0.30153 0.31149 0.31533 0.31680 0.32699 0.32825 0.34204 0.35417 0.36228 0.37178 0.37535 0.38255 0.39261 0.39475 0.40984 0.41807 0.41950 0.44739 0.45161 0.45313 0.47747 0.49367 0.50163 0.50278 0.50520 0.52501 0.54356 0.54982 0.60328 0.61857 0.64472 0.67816 0.68426 0.69077 0.70683 0.71079 0.71361 0.76632 0.76840 0.80866 0.82203 0.84303 0.85188 0.86715 0.87930 0.88878 0.90633 0.92762 0.93858 0.96210 0.97776 1.00312 1.01908 1.05651 1.05930 1.07492 1.07586 1.08486 1.09682 1.11001 1.12417 1.13036 1.17435 1.18722 1.22899 1.24056 1.27291 1.28573 1.35387 1.41815 1.67931 1.70523 1.76317 1.77608 22.27003 22.45825 22.49357 22.53427 22.55544 22.58183 22.62012 22.62914 22.64190 22.69594 22.73532 22.79255 41.50247 41.52663 41.53417 41.56305 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 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.255320 -0.286313 -0.436368 -0.264076 0.237507 -0.035206 0.144289 0.279385 -0.503905 -0.330482 0.168771 -0.764304 0.312211 -0.383241 -0.216370 -0.676662 0.298515 0.252738 0.239383 0.257890 0.258005 0.221438 0.228048 0.227984 0.212318 0.230660 0.230691 0.352416 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.255320 -0.286313 -0.083952 -0.264076 0.237507 -0.035206 0.144289 0.279385 -0.205390 -0.077744 0.168771 -0.009026 0.312211 -0.161803 0.239661 -0.002993 0.00000 7.01440189e-01 -3.55698412e-01 1.43130872e-03 1.91356587e+02 -1.39604370e+01 1.81755063e+02 4.93955093e-02 2.98862853e-02 7.10133997e+01 -81.6151 -4.5613 -3.9638 0.0004 0.0006 0.0009 6.5032 31.1136 70.3277 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 -81.6109 31.0635 70.3272 73.0289 87.6252 104.6428 155.7355 189.0627 215.0569 227.9961 250.0841 297.2662 317.4811 320.1140 354.8521 381.6130 383.6637 409.6107 434.5356 437.3425 551.7472 592.3933 595.4611 624.3168 677.6398 719.1869 756.3428 757.3648 783.7938 789.1291 798.9893 828.8790 850.4966 894.1579 915.4878 930.1921 990.6535 1017.4782 1035.5196 1044.7629 1099.4521 1112.5736 1131.7551 1135.6948 1159.8813 1185.3818 1227.3719 1244.4589 1248.3467 1271.2670 1336.6532 1370.0889 1400.3981 1403.8606 1417.8604 1444.5601 1450.3392 1456.7708 1464.5875 1473.5654 1486.6421 1490.3712 1581.3325 1596.5107 1611.5862 1641.5284 2995.2526 2999.4444 3009.3741 3067.5555 3077.3318 3091.4550 3106.7184 3118.3003 3127.5908 3177.3586 3205.5121 3587.4810 1.0148 2.9491 3.3607 4.2200 4.8314 3.6998 3.0619 5.1986 4.7584 3.0608 1.2978 5.8544 4.9536 1.1451 4.9637 6.8352 5.4434 4.4835 5.9047 3.0311 4.7616 3.9132 5.4288 5.1141 6.5689 6.5828 7.4059 5.4743 1.5046 6.8858 1.1073 3.9972 7.2823 1.4359 1.3367 2.5382 2.9748 2.1047 1.4777 3.7004 2.4408 2.2280 1.5572 1.4648 1.8957 1.9950 3.5274 3.6964 1.1347 1.7210 2.1337 2.0995 1.2824 1.3976 3.4572 1.0436 3.4949 1.1596 1.0401 1.0650 1.1927 2.7181 9.5221 8.1685 10.6066 8.0372 1.0358 1.0369 1.0581 1.1066 1.0963 1.0985 1.1026 1.1006 1.0899 1.0956 1.0932 1.0661 0.0040 0.0017 0.0098 0.0133 0.0219 0.0239 0.0438 0.1095 0.1297 0.0937 0.0478 0.3048 0.2942 0.0691 0.3683 0.5865 0.4721 0.4432 0.6569 0.3416 0.8541 0.8091 1.1341 1.1744 1.7772 2.0061 2.4961 1.8501 0.5446 2.5264 0.4165 1.6180 3.1036 0.6764 0.6601 1.2940 1.7201 1.2838 0.9336 2.3798 1.7383 1.6249 1.1752 1.1132 1.5026 1.6516 3.1308 3.3728 1.0418 1.6387 2.2461 2.3220 1.4818 1.6228 4.0949 1.2831 4.3314 1.4500 1.3145 1.3625 1.5531 3.5572 14.0290 12.2670 16.2305 12.7601 5.4753 5.4962 5.6456 6.1350 6.1167 6.1852 6.2701 6.3053 6.2815 6.5170 6.6180 8.0837 0.1817 0.7579 2.3681 0.6182 0.5962 6.2280 0.1520 0.3600 1.0312 3.7043 0.1616 16.9286 0.0575 144.5123 7.1033 1.9918 0.4962 8.9227 0.5247 5.1036 1.0577 12.7534 1.3434 0.7610 3.5536 7.6680 32.2515 4.7210 54.2722 16.5737 3.4564 0.9943 1.5236 20.4214 4.9627 83.9536 58.6233 0.3369 7.0630 287.3818 48.1423 2.0586 247.7572 5.6138 83.0726 30.5862 67.6013 2.5362 0.0021 60.6473 81.2602 49.9712 12.5685 2.4976 74.1837 17.6834 42.9857 6.2645 12.4825 9.6155 20.1586 17.9359 145.1891 41.8861 272.1748 61.3380 19.2672 5.9624 22.8978 8.1563 4.7139 34.3185 44.4093 11.0475 13.5108 4.3981 2.6398 40.8515 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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