Gaussian 09 GINC-KIMIK2070 CBGUSER 000142401 EM64L-G09RevD.01 17-Jul-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 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:11OCCC2C2C2C2HHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20827.inp" -scrdir="/scratch/" chk=000142401.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 000142401 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 12 12 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 2 3 3 4 5 6 7 2 3 3 4 8 5 9 6 7 10 11 1.4209 1.4335 1.4851 1.4624 1.0836 1.4292 1.0837 1.2004 1.2005 1.065 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 3 4 1 1 2 2 5 2 2 2 2 2 3 3 3 3 3 4 8 4 8 8 5 9 5 9 9 112.7389 117.5196 119.61 119.0637 116.0373 113.6627 117.0149 119.3474 118.6409 116.5907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A11 A12 A13 A14 A15 A16 A17 A18 2 3 4 5 2 3 4 5 4 5 6 7 4 5 6 7 6 7 10 11 6 7 10 11 9 8 9 8 9 8 9 8 -1 -1 -1 -1 -2 -2 -2 -2 180.0241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9811 179.9881 179.9867 180.0157 179.987 180.0006 179.9988 D1 D2 D3 D4 4 4 8 8 2 2 2 2 3 3 3 3 5 9 5 9 -158.6109 -5.4615 -5.2982 147.8512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 43 100 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1232 LenP2D= 4856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 2.89D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00567 0.01738 0.02923 0.03252 0.03304 0.04718 0.04831 0.05303 0.06484 0.08026 0.08385 0.13947 0.16062 0.19713 0.20686 0.22475 0.28232 0.32928 0.35532 0.35604 0.37254 0.37873 0.37877 0.38937 0.40973 1.02861 1.04602 RFO step: Lambda=-8.49739795D-08. 1 2 0.00082881 0.00000039 0.00000032 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 2.87382 2.87513 2.87159 2.72919 2.07463 2.72903 2.07452 2.33054 2.33054 2.03206 2.03205 2.05036 1.96384 2.11717 2.03445 2.03091 2.05000 1.96339 2.11712 2.03442 2.03163 3.16265 3.16243 3.14144 3.14089 3.13417 3.13413 3.14912 3.14848 -2.58961 0.06961 0.06796 2.72717 0.00006 -0.00011 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00008 -0.00008 -0.00002 -0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00006 -0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00029 -0.00021 -0.00003 0.00010 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00011 0.00012 0.00000 0.00012 -0.00009 -0.00012 0.00007 0.00001 0.00012 -0.00004 -0.00005 -0.00005 -0.00025 0.00021 -0.00001 -0.00001 -0.00032 -0.00012 -0.00033 -0.00015 -0.00027 -0.00008 0.00035 -0.00018 -0.00001 -0.00010 -0.00003 -0.00001 0.00002 -0.00005 -0.00004 -0.00002 -0.00001 -0.00032 -0.00014 -0.00018 -0.00010 0.00048 -0.00015 0.00002 -0.00015 -0.00010 0.00018 -0.00033 -0.00019 -0.00016 -0.00001 0.00031 0.00042 -0.00073 0.00105 -0.00043 -0.00053 0.00014 0.00004 0.00006 -0.00039 -0.00005 0.00001 -0.00005 -0.00001 -0.00001 -0.00008 -0.00007 -0.00004 -0.00004 -0.00043 -0.00002 -0.00018 0.00002 0.00039 -0.00027 0.00009 -0.00014 0.00002 0.00014 -0.00038 -0.00024 -0.00042 0.00020 0.00030 0.00041 -0.00105 0.00093 -0.00076 -0.00068 -0.00013 -0.00005 2.87388 2.87474 2.87154 2.72920 2.07458 2.72902 2.07452 2.33046 2.33047 2.03202 2.03202 2.04993 1.96382 2.11699 2.03447 2.03130 2.04972 1.96348 2.11698 2.03445 2.03177 3.16227 3.16219 3.14102 3.14109 3.13447 3.13453 3.14807 3.14941 -2.59037 0.06892 0.06783 2.72712 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000036 0.002529 0.000829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.112340e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 2 2 2 3 3 4 5 6 7 2 3 3 4 8 5 9 6 7 10 11 1.5208 1.5215 1.5196 1.4442 1.0978 1.4441 1.0978 1.2333 1.2333 1.0753 1.0753 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 1 1 3 3 4 1 1 2 2 5 2 2 2 2 2 3 3 3 3 3 4 8 4 8 8 5 9 5 9 9 117.4768 112.5197 121.3047 116.5654 116.3628 117.4562 112.4937 121.3021 116.5639 116.404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A11 A12 A13 A14 A15 A16 A17 2 3 4 5 2 3 4 4 5 6 7 4 5 6 6 7 10 11 6 7 10 9 8 9 8 9 8 9 -1 -1 -1 -1 -2 -2 -2 181.2065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1938 179.9915 179.96 179.5748 179.5722 180.4315 D1 D2 D3 4 4 8 2 2 2 3 3 3 5 9 5 -148.3737 3.9881 3.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:11OCCC2C2C2C2HHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s6;s7;/rC:;;;;;;;;;;; 0.000000 1.420920 0.000000 1.433483 1.485109 0.000000 2.400817 1.462376 2.547591 0.000000 2.396288 2.515723 1.429245 3.817786 0.000000 3.469072 2.662818 3.633907 1.200442 4.954105 0.000000 3.463569 3.598338 2.629711 4.951987 1.200466 6.100949 0.000000 2.148478 1.083572 2.223317 2.168826 2.730213 3.285909 3.566257 0.000000 2.154225 2.218778 1.083749 2.747859 2.145673 3.592577 3.262164 3.119757 0.000000 4.473229 3.727795 4.644848 2.265419 5.983146 1.064977 7.134418 4.314624 4.479926 0.000000 4.467308 4.607818 3.694670 5.979797 2.265425 7.133073 1.064959 4.449673 4.290800 8.167555 0.000000 11.7031814 1.3939912 1.3302521 -9.91828 -9.91704 -1.04584 -0.72056 -0.71388 -0.64233 -0.62676 -0.52560 -0.50296 -0.47466 -0.46488 -0.40683 -0.40498 -0.33461 -0.27774 -0.27198 -0.26414 -0.24197 -0.24021 -0.03858 -0.02695 0.00216 0.00892 0.09136 0.09901 0.10193 0.10855 0.11091 0.12497 0.14004 0.19056 0.21655 0.24532 0.24885 0.26855 0.27120 0.27560 0.27728 0.31093 0.33183 0.36846 0.36956 0.38396 0.41481 0.43487 0.44722 0.46844 0.50352 0.52333 0.57203 0.57742 0.72397 0.73298 0.82568 0.88043 0.88511 0.91486 0.92787 0.93767 0.95949 0.99018 1.21621 1.29194 1.35436 1.37645 1.64125 22.25080 22.41051 22.57503 22.61385 22.75886 22.76430 41.49237 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 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 -18.79627 -9.99478 -9.99255 -9.92439 -9.92410 -9.91828 -9.91704 -1.04584 -0.72056 -0.71388 -0.64233 -0.62676 -0.52560 -0.50296 -0.47466 -0.46488 -0.40683 -0.40498 -0.33461 -0.27774 -0.27198 -0.26414 -0.24197 -0.24021 -0.03858 -0.02695 0.00216 0.00892 0.09136 0.09901 0.10193 0.10855 0.11091 0.12497 0.14004 0.19056 0.21655 0.24532 0.24885 0.26855 0.27120 0.27560 0.27728 0.31093 0.33183 0.36846 0.36956 0.38396 0.41481 0.43487 0.44722 0.46844 0.50352 0.52333 0.57203 0.57742 0.72397 0.73298 0.82568 0.88043 0.88511 0.91486 0.92787 0.93767 0.95949 0.99018 1.21621 1.29194 1.35436 1.37645 1.64125 22.25080 22.41051 22.57503 22.61385 22.75886 22.76430 41.49237 0.58051 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.10804 0.01931 0.03569 0.06268 0.01114 0.00186 -0.03707 0.00150 -0.03401 0.00683 -0.00827 -0.03987 0.00085 -0.00464 0.00021 -0.00929 0.00033 -0.00339 -0.03183 -0.00145 0.01153 -0.00052 0.00350 0.00157 0.00686 0.03899 -0.00197 -0.02740 0.00275 -0.01109 -0.00268 -0.00020 0.00574 -0.00126 0.01361 -0.01430 0.00045 0.01164 0.00571 0.01062 0.00493 -0.00036 0.00021 -0.01601 -0.00062 0.00969 -0.03194 -0.00235 0.01507 0.00273 -0.00067 -0.00018 -0.00166 -0.00052 -0.00132 -0.00184 -0.00926 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0.01614 0.04271 0.05145 -0.07859 -0.06456 -0.00593 0.03073 0.03149 0.00111 0.00829 -0.04085 0.12171 -0.03460 -0.00592 0.08555 0.15228 -0.12622 -0.47967 0.04509 0.08885 0.09669 0.38204 -0.40937 -0.14249 0.46690 -0.71262 0.84443 0.67400 0.03918 0.03252 0.02223 -0.01411 0.00553 0.02139 -0.01627 0.00299 -0.00020 -0.00156 -0.00031 0.00467 0.00104 0.00044 0.00050 -0.00509 -0.01118 0.01260 -0.00158 -0.00153 -0.01713 -0.05203 0.09531 0.09180 0.01715 -0.03990 0.01005 -0.00427 -0.00132 -0.00869 0.00361 -0.00960 -0.00133 -0.01327 0.02640 -0.05315 -0.33954 -0.59876 -0.35442 -0.13808 -0.06588 -0.45053 -0.24804 -0.86602 -1.41944 -0.50427 0.75996 -0.66718 0.38588 -0.07667 -0.10118 0.74109 0.39989 -0.49359 0.58018 -0.59421 0.50298 0.63378 -1.14866 0.23246 -1.66054 0.43567 -1.86476 -1.35092 0.69422 0.16648 0.90267 1.87664 0.15024 0.50149 -0.35732 -0.80093 1.15652 1.22998 -0.38785 1.44551 -2.43033 -1.93601 0.15079 -0.09598 -0.08230 0.14894 -0.05393 -0.10055 0.06417 0.00905 -0.00002 -0.00009 -0.00009 -0.00013 -0.00082 0.00015 -0.00011 0.00157 0.05235 0.01907 -0.06213 0.05375 0.08365 -0.15584 -0.19829 0.12743 0.04943 -0.02992 -0.00087 0.00033 0.00090 0.00349 -0.00193 0.01082 -0.00401 0.00048 -0.00068 -0.01010 0.07967 -0.12509 0.06791 0.00806 -0.00286 0.11046 -0.01504 0.10013 -0.15751 0.08715 -0.03936 0.03004 -0.03570 -0.01964 0.02618 -0.05091 0.04472 -0.04223 -0.09236 -0.00258 -0.03272 -0.03253 -0.00072 -0.00682 -0.04100 0.12243 0.03482 0.00052 0.09451 -0.14886 0.11595 0.00599 -0.49018 -0.00772 -0.04920 0.40502 0.41590 -0.14494 0.44396 0.70039 0.87080 -0.65753 0.03918 0.03277 -0.02082 -0.01183 -0.00862 0.01701 0.02124 0.00300 -0.00020 -0.00040 -0.00147 0.00067 0.00477 0.00031 0.00050 -0.00501 0.01989 -0.00073 -0.00137 -0.00028 0.01780 -0.05015 -0.10141 0.08623 0.02748 -0.03276 0.01050 0.00391 -0.00038 0.00890 0.00432 0.01018 0.00273 -0.00801 -0.02596 -0.04827 0.30217 -0.59530 0.36755 0.11832 -0.11500 0.46846 -0.24934 1.04036 -1.26617 0.77864 -0.74614 -0.03778 -0.57297 -0.02292 0.09768 -0.74526 0.30968 0.66204 -0.31305 -0.46421 -0.46890 -0.52690 -1.20800 -0.27184 -1.68155 0.40868 2.32403 -0.77102 0.66790 -0.04897 -0.81199 0.22338 1.67822 -0.64728 0.36260 -0.86530 -1.23072 1.30147 -0.35677 -1.37475 -2.48457 1.90196 0.15411 -0.09773 0.07415 0.12694 0.08924 -0.08368 -0.09066 0.00938 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13264 0.85894 0.97765 0.94578 1.19758 0.97852 1.18515 0.36327 0.24409 0.33557 1.17426 0.81407 0.76619 0.55216 0.88169 0.79102 0.96071 0.06243 0.05753 0.15148 1.17423 0.81407 0.76604 0.54331 0.89244 0.79159 0.96294 0.05920 0.06222 0.15245 1.17452 0.81395 0.76222 0.22268 0.94108 0.81428 0.81684 -0.08363 0.17323 0.12304 1.17449 0.81393 0.76384 0.19711 0.94822 0.81864 0.82055 -0.08423 0.17168 0.11908 1.17453 0.81406 0.74259 0.55031 0.97598 0.79072 0.80540 0.16058 0.22696 0.23125 1.17453 0.81405 0.74260 0.54960 0.97578 0.78891 0.80645 0.16610 0.22570 0.23104 0.51579 0.21977 0.51510 0.21812 0.50249 0.21460 0.50240 0.21387 -0.0697 -1.9849 -0.0128 1.9862 -28.9751 -44.6421 -37.6693 0.0390 2.4419 -0.0203 8.1204 -7.5466 -0.5738 0.0390 2.4419 -0.0203 -0.1406 0.6109 0.0553 -0.1197 -10.7777 -0.0734 -0.1589 0.5865 0.0145 -2.6770 -641.1822 -116.6002 -72.3093 0.1308 65.1920 0.0906 0.0028 -7.7602 -0.0504 -192.8292 -189.1083 -31.8373 0.0464 -2.0253 0.0451 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:11OCCC2C2C2C2HHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s6;s7;/rC:;;;;;;;;;;; 0.000000 1.520759 0.000000 1.521455 1.519581 0.000000 2.534801 1.444227 2.583702 0.000000 2.535052 2.583594 1.444139 3.841929 0.000000 3.644440 2.677335 3.711027 1.233267 5.002618 0.000000 3.644520 3.710814 2.677253 5.002531 1.233270 6.163914 0.000000 2.190173 1.097846 2.237532 2.167760 2.773346 3.306278 3.660584 0.000000 2.190428 2.237470 1.097790 2.773453 2.168109 3.660924 3.306803 3.154500 0.000000 4.661622 3.752605 4.737254 2.308580 6.038709 1.075319 7.196921 4.341953 4.567615 0.000000 4.661670 4.736830 3.752527 6.038395 2.308582 7.196679 1.075317 4.566875 4.342632 8.225430 0.000000 9.3798497 1.3677811 1.2686530 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1275 NPrTT= 6714 LenC2= 1230 LenP2D= 4808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 3.06D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -305.551031924422 -305.581605386415 -0.030573461993 -305.612786274861 -0.031180888446 -305.484975132210 0.127811142651 -305.625264749652 -0.140289617441 -305.636464440256 -0.011199690604 -305.637791919937 -0.001327479681 -305.637810210798 -0.000018290861 -305.637812392999 -0.000002182201 -305.637779804792 0.000032588207 -305.637779805076 -0.000000000284 -305.637779828144 -0.000000023068 -305.637779839841 -0.000000011697 -305.637779842219 -0.000000002378 -305.637779842263 -0.000000000044 -305.637779842272 -0.000000000009 -305.637779842275 -0.000000000003 -305.637779842 17 3.047164046954e+02 -1.184971981515e+03 3.384312002483e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 402653184 MDV= 397867604 LenX= 397867604 LenY= 397861079 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.74134743e-02 -7.80932470e-01 -5.03789010e-03 1 2 3 4 5 6 7 8 9 10 11 8 6 6 6 6 6 6 1 1 1 1 -0.002657827 0.076037049 0.001590512 0.048664760 -0.030867540 -0.013179289 -0.025274099 -0.025839523 0.017188314 -0.066289677 0.002074980 -0.021322714 0.045009976 0.000584112 0.016162355 0.056228841 -0.009625025 0.015132531 -0.056010094 -0.009784785 -0.015391862 -0.003837214 -0.000826632 -0.008959524 0.004157647 -0.000318281 0.008793679 0.006902506 -0.000654925 0.001813548 -0.006894819 -0.000779431 -0.001827550 0.076037049 0.027675048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -305.652428068022 -305.652601793966 -0.000173725945 -305.652599240250 0.000002553716 -305.652602824542 -0.000003584291 -305.652581948081 0.000020876461 -305.652581416684 0.000000531397 -305.652582018628 -0.000000601944 -305.652582024805 -0.000000006177 -305.652582029673 -0.000000004867 -305.652582030599 -0.000000000926 -305.652582030610 -0.000000000011 -305.652582030608 0.000000000002 -305.652582030610 -0.000000000002 -305.652582031 13 3.040549540623e+02 -1.171443427954e+03 3.321270175055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5684197. IVT= 37760 IEndB= 37760 NGot= 402653184 MDV= 397867604 LenX= 397867604 LenY= 397861079 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= 3081 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 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 -18.795760 -9.997055 -9.996946 -9.934920 -9.934881 -9.928885 -9.928856 -0.981746 -0.716989 -0.715574 -0.646482 -0.621440 -0.514161 -0.503580 -0.472452 -0.458634 -0.402597 -0.379957 -0.339133 -0.274961 -0.269295 -0.260041 -0.241200 -0.236851 -0.054790 -0.049085 -0.015164 -0.005871 0.080544 0.086188 0.087016 0.090500 0.100678 0.124256 0.136225 0.180061 0.213530 0.245428 0.248922 0.261404 0.264156 0.268170 0.272991 0.297904 0.322049 0.353192 0.372284 0.378263 0.407708 0.427347 0.431524 0.466726 0.498470 0.512773 0.556131 0.583008 0.715175 0.728246 0.807304 0.840153 0.849734 0.912754 0.918310 0.931082 0.942501 0.983082 1.214174 1.262872 1.320545 1.356709 1.599485 22.237184 22.394066 22.574060 22.601089 22.732941 22.737542 41.469632 29.117875 15.958359 15.956982 15.951009 15.951986 15.956680 15.957036 2.290037 1.912976 1.770485 1.970835 1.655959 1.189305 1.516376 1.228335 1.514410 1.291597 1.812890 1.605021 1.237255 1.177624 1.290237 1.393955 2.320254 1.654500 1.723564 1.507875 1.464768 1.483436 1.743063 1.803336 1.619763 1.192391 0.813343 1.449302 1.722382 0.836106 1.363416 1.747918 1.564737 1.846037 1.276245 1.298765 1.674293 1.315298 2.319415 1.522843 1.371671 1.581691 1.717438 1.818413 1.459213 1.836516 1.474458 1.560976 1.606656 2.281773 2.525247 3.083103 3.595650 3.071231 2.919197 2.791457 3.086728 3.096571 3.138908 2.832143 3.184832 3.434917 2.961498 5.201238 57.386461 57.366803 57.391130 57.372648 57.438815 57.438795 105.847474 3.040549540623D+02 PT274.100S 2017-07-17T21:29:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O 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0.00007 0.00051 -0.00415 0.00860 -0.01676 0.00200 0.00243 0.03243 -0.06052 -0.09831 0.08965 0.03844 -0.00063 0.00746 -0.00314 0.00302 0.00592 0.00078 0.00586 0.01201 0.00190 -0.02664 -0.06056 -0.43402 -0.01742 -0.47850 -0.41397 -0.35367 0.48163 -0.30204 0.79032 -1.33184 0.01588 1.07455 0.18346 -0.16299 -0.71681 0.15095 0.63066 0.43565 0.39417 0.35042 -0.28594 -0.53340 -0.33132 -1.11623 -0.68330 1.04885 -1.31368 2.04935 -1.10526 0.54566 0.06772 1.14244 -1.41131 -0.90104 -0.38575 0.30534 -0.83370 0.89548 0.79781 -0.77193 1.74814 -2.45364 -1.78105 -0.02020 -0.09496 0.07212 0.11835 -0.06816 -0.10406 0.09289 -0.00177 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13282 0.85882 0.98692 0.96743 1.15397 0.91447 1.21201 0.38004 0.27167 0.37898 1.17436 0.81409 0.75944 0.58318 0.88115 0.75791 0.95055 0.05774 0.08020 0.14073 1.17436 0.81409 0.75944 0.58331 0.88128 0.75753 0.95066 0.05784 0.08031 0.14083 1.17453 0.81403 0.76377 0.24376 0.92987 0.81457 0.80925 -0.08575 0.16753 0.13423 1.17453 0.81403 0.76377 0.24367 0.92975 0.81464 0.80936 -0.08553 0.16742 0.13401 1.17457 0.81411 0.74763 0.55507 0.95690 0.78027 0.79859 0.15922 0.22733 0.23634 1.17457 0.81411 0.74764 0.55509 0.95674 0.78026 0.79874 0.15929 0.22727 0.23629 0.50816 0.23191 0.50816 0.23179 0.49662 0.21957 0.49662 0.21956 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C H H H H -0.257126 -0.199365 -0.199648 0.234205 0.234356 -0.450032 -0.450002 0.259932 0.260053 0.283809 0.283819 0.00000 3.53960335e-04 -9.02171314e-01 -1.51767753e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0009 -2.2931 -0.0039 2.2931 -27.9195 -45.3435 -38.1116 0.0104 2.3373 -0.0059 9.2054 -8.2186 -0.9867 0.0104 2.3373 -0.0059 0.0720 -2.1112 0.0905 0.0032 -17.4308 -0.0273 -0.0084 0.5694 0.0226 -3.5330 -641.1638 -146.5459 -71.7782 -0.1005 65.2490 -0.2491 -0.0507 -8.2474 -0.0616 -192.6616 -194.9834 -37.1161 0.0809 -1.0151 -0.0744 0 -305.652582 3.125E-9 4.756E-5 6.8439711,-6.1103582,-0.7336128,0.007728,1.73769,-0.0043921 C01 [X(C6H4O1)] 0.000354 -0.9021713 -0.0015177 @ -0.000059988 -0.000040160 0.000060828 0.000002759 -0.000117476 -0.000113066 0.000071252 0.000085429 0.000019794 0.000075419 0.000008714 0.000056262 -0.000068687 -0.000005280 -0.000034942 -0.000057802 0.000033969 -0.000022333 0.000064470 0.000015898 0.000005073 -0.000018084 0.000018269 0.000023240 -0.000001945 -0.000000664 -0.000007625 -0.000020186 -0.000005327 0.000012209 0.000012792 0.000006628 0.000000560 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:11OCCC2C2C2C2HHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s6;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000142401 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C6H4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:11OCCC2C2C2C2HHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s6;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21330.inp" -scrdir="/scratch/" chk=000142401-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 000142401 1 2 3 4 5 6 7 8 9 10 11 16 12 12 12 12 12 12 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 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 (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| 0.000120 0.000046 0.002611 0.001078 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.710499e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 229.6088833757 78 184 78 24 24 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:11OCCC2C2C2C2HHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s6;s7;/rC:;;;;;;;;;;; 0.000000 1.520758 0.000000 1.521455 1.519580 0.000000 2.534802 1.444227 2.583702 0.000000 2.535052 2.583594 1.444140 3.841929 0.000000 3.644440 2.677335 3.711026 1.233267 5.002618 0.000000 3.644520 3.710815 2.677253 5.002531 1.233270 6.163915 0.000000 2.190173 1.097846 2.237533 2.167761 2.773347 3.306278 3.660585 0.000000 2.190428 2.237470 1.097790 2.773453 2.168109 3.660924 3.306803 3.154501 0.000000 4.661621 3.752604 4.737253 2.308579 6.038709 1.075319 7.196921 4.341953 4.567615 0.000000 4.661670 4.736831 3.752527 6.038395 2.308582 7.196679 1.075317 4.566876 4.342632 8.225430 0.000000 C6H4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)/CRV:1.2,2.2,3.2,4.2/rA:11OCCC2C2C2C2HHHH/rB:s1;s1s2;s2;s3;s4;s5;s2;s3;s6;s7;/rC:;;;;;;;;;;; 9.3798525 1.3677810 1.2686529 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= 1275 NPrTT= 6714 LenC2= 1230 LenP2D= 4808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 3.06D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 78 78 78 78 78 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -305.577695356611 -305.598419778354 -0.020724421743 -305.623075762541 -0.024655984188 -305.553245998756 0.069829763785 -305.647064142210 -0.093818143453 -305.652224424339 -0.005160282129 -305.652587411073 -0.000362986734 -305.652596049132 -0.000008638059 -305.652579949197 0.000016099935 -305.652579963425 -0.000000014228 -305.652579948640 0.000000014785 -305.652579972476 -0.000000023836 -305.652579972580 -0.000000000104 -305.652579972658 -0.000000000078 -305.652579972669 -0.000000000010 -305.652579972666 0.000000000003 -305.652579973 16 3.040549616402e+02 -1.171443446313e+03 3.321270213244e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5684325. IVT= 37888 IEndB= 37888 NGot= 402653184 MDV= 397867476 LenX= 397867476 LenY= 397860951 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= 3081 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 402652992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5654682. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.60D-15 2.78D-09 XBig12= 2.43D+02 1.05D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.60D-15 2.78D-09 XBig12= 1.15D+02 2.48D+00. 33 vectors produced by pass 2 Test12= 3.60D-15 2.78D-09 XBig12= 1.81D+00 3.91D-01. 33 vectors produced by pass 3 Test12= 3.60D-15 2.78D-09 XBig12= 5.93D-04 5.25D-03. 26 vectors produced by pass 4 Test12= 3.60D-15 2.78D-09 XBig12= 1.31D-07 5.25D-05. 4 vectors produced by pass 5 Test12= 3.60D-15 2.78D-09 XBig12= 9.82D-12 4.71D-07. 1 vectors produced by pass 6 Test12= 3.60D-15 2.78D-09 XBig12= 6.95D-16 5.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 163 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.176 0.006 37.754 5.864 -0.001 38.254 226.894 0.035 73.033 19.653 -0.009 59.883 (Enter /mnt/data/applications/G09/g09/l716.exe) PT120.200S 2017-07-17T21:29:48.000+02:00 -18.79576 -9.99706 -9.99695 -9.93492 -9.93488 -9.92888 -9.92886 -0.98175 -0.71699 -0.71557 -0.64648 -0.62144 -0.51416 -0.50358 -0.47245 -0.45863 -0.40260 -0.37996 -0.33913 -0.27496 -0.26930 -0.26004 -0.24120 -0.23685 -0.05479 -0.04908 -0.01516 -0.00587 0.08054 0.08619 0.08702 0.09050 0.10068 0.12425 0.13622 0.18006 0.21353 0.24543 0.24892 0.26140 0.26415 0.26817 0.27299 0.29790 0.32205 0.35319 0.37228 0.37826 0.40771 0.42735 0.43153 0.46673 0.49847 0.51277 0.55613 0.58301 0.71517 0.72824 0.80730 0.84015 0.84973 0.91275 0.91831 0.93108 0.94250 0.98308 1.21417 1.26287 1.32055 1.35671 1.59948 22.23718 22.39407 22.57406 22.60109 22.73294 22.73754 41.46963 1-A. 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