Gaussian 09 GINC-KIMIK2194 CBGUSER 000008658 EM64L-G09RevD.01 17-Apr-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 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,7,6,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-110378.inp" -scrdir="/scratch/" chk=000008658.chk nprocshared=24 mem=100GB #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 000008658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 3 10 9 4 5 6 9 7 11 8 12 8 13 14 15 16 17 18 1.363 1.4258 1.2274 1.395 1.3949 1.3949 1.4563 1.3948 1.0845 1.3949 1.0869 1.3948 1.0861 1.0861 1.103 1.0955 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 4 1 1 1 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 4 5 5 6 9 9 7 11 11 8 12 12 8 13 13 7 14 14 4 15 15 16 17 18 17 18 18 117.0031 120.879 119.1253 119.9957 119.9911 120.8853 119.1236 120.0117 124.1889 115.7994 120.0042 121.2567 118.7391 119.9938 120.0781 119.9282 120.0035 120.0111 119.9854 125.5468 118.5526 115.9006 111.6658 111.6728 107.0782 112.4447 106.7901 106.7912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 3 3 3 1 1 5 5 1 1 4 4 3 3 9 9 3 3 6 6 3 3 11 11 4 4 12 12 5 5 13 13 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 8 4 5 16 17 18 6 9 6 9 7 11 7 11 8 12 8 12 2 15 2 15 8 13 8 13 7 14 7 14 6 14 6 14 179.9984 -0.0734 63.4697 -63.3954 -179.9654 179.9228 -0.0113 -0.0047 -179.9389 -179.9193 0.0568 0.0095 179.9856 0.0047 -179.9865 179.94 -0.0512 179.8789 -0.1107 -0.0558 179.9546 -0.0142 -179.9986 -179.9923 0.0233 -0.0095 -179.998 179.982 -0.0065 0.0142 -179.9972 179.9986 -0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2822 LenP2D= 10321. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.84D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01344 0.01350 0.01359 0.01901 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02160 0.02181 0.10092 0.10709 0.13543 0.16000 0.16000 0.16000 0.16000 0.16028 0.16102 0.16374 0.21999 0.22059 0.22448 0.23656 0.24540 0.25215 0.29291 0.32946 0.34098 0.34186 0.34200 0.35153 0.35244 0.35265 0.35643 0.36455 0.38660 0.42457 0.42743 0.46409 0.46489 0.47146 0.48477 0.56110 0.89243 RFO step: Lambda=-9.25828530D-06. 1 2 3 0.00234705 0.00001530 0.00000000 0.00001804 0.00001137 0.00001137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.63994 2.76471 2.39025 2.70492 2.67900 2.68189 2.80659 2.66891 2.06716 2.66016 2.07115 2.67615 2.07133 2.06823 2.10226 2.09236 2.09236 2.07819 2.06533 2.02670 2.15912 2.09737 2.07547 2.11590 2.09181 2.08649 2.11066 2.08604 2.11498 2.04493 2.12327 2.11155 2.07794 2.09369 2.08051 2.10349 2.09918 2.15413 2.11150 2.01755 1.94277 1.94279 1.83497 1.91430 1.91373 1.91374 3.14117 -0.00045 1.07119 -1.07036 -3.14119 3.14157 -0.00003 0.00000 3.14159 -3.14158 0.00003 0.00000 -3.14158 -0.00001 -3.14157 3.14159 0.00003 -3.14046 -0.00194 0.00112 3.13965 0.00002 -3.14159 -3.14159 -0.00001 0.00002 -3.14158 3.14158 -0.00002 -0.00002 3.14158 3.14158 0.00000 0.00106 0.00149 -0.00028 -0.00014 -0.00005 0.00004 -0.00059 -0.00015 -0.00018 -0.00030 -0.00004 -0.00017 -0.00009 -0.00004 -0.00020 -0.00021 -0.00021 -0.00017 0.00008 -0.00010 0.00016 -0.00006 0.00006 0.00003 -0.00009 -0.00001 0.00009 -0.00008 -0.00009 -0.00004 0.00013 0.00002 0.00004 -0.00007 0.00008 0.00001 -0.00009 0.00017 -0.00030 0.00013 -0.00018 -0.00018 -0.00027 0.00027 0.00017 0.00017 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00011 -0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00079 0.00233 0.00002 -0.00092 -0.00083 -0.00051 -0.00142 -0.00086 -0.00054 -0.00091 0.00000 -0.00101 -0.00014 -0.00033 -0.00082 -0.00031 -0.00031 -0.00076 -0.00184 -0.00084 0.00060 0.00024 -0.00023 -0.00036 0.00059 -0.00010 -0.00103 0.00112 -0.00004 -0.00129 0.00133 -0.00002 0.00011 -0.00009 0.00016 0.00026 -0.00042 -0.00050 -0.00043 0.00092 -0.00064 -0.00064 -0.00010 -0.00049 0.00098 0.00098 0.00000 0.00005 -0.00081 0.00074 -0.00003 0.00006 0.00001 0.00002 -0.00004 -0.00007 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00004 0.00004 0.00056 -0.00029 0.00050 -0.00034 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00204 0.00334 -0.00002 0.00055 0.00024 0.00053 -0.00090 0.00012 -0.00012 -0.00020 -0.00005 0.00028 -0.00014 0.00011 -0.00031 -0.00047 -0.00047 -0.00017 0.00024 0.00010 -0.00001 -0.00009 0.00023 0.00056 -0.00079 -0.00018 0.00077 -0.00058 -0.00039 -0.00012 0.00051 0.00016 0.00019 -0.00035 0.00028 0.00010 -0.00038 0.00093 -0.00160 0.00072 -0.00105 -0.00107 -0.00235 0.00231 0.00101 0.00102 0.00010 0.00012 0.00064 -0.00082 -0.00009 -0.00017 -0.00030 -0.00019 -0.00031 0.00010 0.00001 0.00011 0.00002 0.00020 -0.00003 0.00033 0.00010 -0.01046 0.01027 -0.01059 0.01014 -0.00005 -0.00004 0.00004 0.00005 -0.00015 -0.00013 0.00010 0.00012 0.00007 0.00005 0.00006 0.00004 0.00283 0.00567 0.00000 -0.00037 -0.00059 0.00002 -0.00232 -0.00074 -0.00066 -0.00111 -0.00005 -0.00073 -0.00028 -0.00023 -0.00113 -0.00078 -0.00078 -0.00092 -0.00160 -0.00074 0.00059 0.00015 -0.00001 0.00021 -0.00020 -0.00028 -0.00026 0.00054 -0.00044 -0.00141 0.00184 0.00014 0.00029 -0.00043 0.00044 0.00036 -0.00079 0.00038 -0.00208 0.00158 -0.00169 -0.00171 -0.00246 0.00181 0.00199 0.00199 0.00011 0.00017 -0.00016 -0.00008 -0.00012 -0.00011 -0.00029 -0.00017 -0.00035 0.00003 -0.00004 0.00010 0.00002 0.00019 -0.00004 0.00037 0.00014 -0.00990 0.00998 -0.01008 0.00979 -0.00004 -0.00004 0.00003 0.00003 -0.00013 -0.00012 0.00011 0.00012 0.00006 0.00005 0.00006 0.00005 2.64277 2.77038 2.39025 2.70455 2.67840 2.68191 2.80428 2.66817 2.06650 2.65906 2.07110 2.67542 2.07105 2.06800 2.10114 2.09158 2.09158 2.07727 2.06373 2.02596 2.15971 2.09752 2.07546 2.11611 2.09161 2.08620 2.11040 2.08658 2.11455 2.04352 2.12512 2.11169 2.07823 2.09326 2.08095 2.10385 2.09838 2.15451 2.10942 2.01913 1.94108 1.94108 1.83251 1.91611 1.91572 1.91573 3.14127 -0.00028 1.07102 -1.07044 -3.14131 3.14146 -0.00032 -0.00017 3.14124 -3.14154 -0.00001 0.00009 -3.14156 0.00018 3.14157 -3.14123 0.00017 3.13282 0.00804 -0.00896 -3.13374 -0.00003 3.14155 -3.14156 0.00002 -0.00011 3.14148 -3.14150 0.00010 0.00004 -3.14156 -3.14154 0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001493 0.000244 0.009668 0.002349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.129440e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 10 3 10 9 4 5 6 9 7 11 8 12 8 13 14 15 16 17 18 1.397 1.463 1.2649 1.4314 1.4177 1.4192 1.4852 1.4123 1.0939 1.4077 1.096 1.4162 1.0961 1.0945 1.1125 1.1072 1.1072 1.0997 -DE/DX = 0.0011|-DE/DX = 0.0015|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 3 1 1 4 3 3 6 3 3 7 4 4 8 5 5 8 6 6 7 2 2 4 1 1 1 16 16 17 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 4 5 5 6 9 9 7 11 11 8 12 12 8 13 13 7 14 14 4 15 15 16 17 18 17 18 18 118.3348 116.1215 123.7083 120.1702 118.9155 121.2324 119.8521 119.5469 120.9318 119.5214 121.1796 117.1658 121.6547 120.9832 119.0572 119.9597 119.2047 120.5214 120.274 123.4228 120.9801 115.5969 111.3125 111.3136 105.1359 109.6813 109.6486 109.6492 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002 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 10 10 3 3 3 1 1 5 5 1 1 4 4 3 3 9 9 3 3 6 6 3 3 11 11 4 4 12 12 5 5 13 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 8 8 8 4 5 16 17 18 6 9 6 9 7 11 7 11 8 12 8 12 2 15 2 15 8 13 8 13 7 14 7 14 6 14 6 179.9756 -0.0256 61.3745 -61.3272 -179.977 179.9988 -0.0015 -0.0001 179.9997 -179.999 0.0018 -0.0002 -179.9994 -0.0004 180.0012 -180.0001 0.0015 180.0646 -0.111 0.0643 -180.1113 0.0009 180.0001 -180.0 -0.0007 0.001 180.0005 -180.0006 -0.0011 -0.0013 -180.0008 -180.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,8,7,6,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.069397 0.000000 1.363036 3.626342 0.000000 2.399099 2.388625 1.395012 0.000000 2.377898 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13220 0.85948 0.93856 0.88010 1.04214 1.12804 1.30501 0.18531 0.30523 0.46519 1.13249 0.85920 0.97605 0.84732 1.08589 1.35952 0.93983 0.20037 0.45155 0.34476 1.17438 0.81383 0.77875 0.27709 0.95757 0.80508 0.80659 -0.09323 0.04482 0.18941 1.17423 0.81390 0.75423 0.39519 0.91096 0.93389 0.82454 -0.18260 -0.10427 0.24017 1.17426 0.81411 0.74916 0.49796 0.94452 0.91936 0.80435 0.15833 0.01162 0.28487 1.17438 0.81398 0.75775 0.54545 0.97044 0.92165 0.72814 0.17989 0.03680 0.20950 1.17441 0.81405 0.75881 0.52881 0.93892 0.94024 0.73458 0.02992 0.10198 0.22815 1.17435 0.81415 0.75342 0.51319 0.91934 0.94510 0.77265 -0.02517 0.12466 0.24568 1.17452 0.81391 0.79278 0.47017 0.87901 0.98541 0.66863 0.08873 0.18782 0.16482 1.17427 0.81430 0.74865 0.68197 0.70358 0.98889 0.97620 0.05186 0.24397 0.18005 0.51927 0.22625 0.51343 0.20647 0.52018 0.24331 0.51955 0.24168 0.51883 0.27702 0.51586 0.25595 0.51593 0.25583 0.51570 0.22869 -5.4828 1.4106 0.0024 5.6614 -58.8516 -53.0807 -60.2578 7.7839 0.0133 -0.0090 -1.4549 4.3160 -2.8611 7.7839 0.0133 -0.0090 -53.9725 13.7179 -0.0002 -7.1141 10.7566 0.0257 5.2246 -5.1066 -0.0038 -0.0100 -1078.5988 -745.1845 -68.3424 77.7156 0.0943 1.3547 -0.0375 -0.0220 0.0208 -284.1169 -179.8885 -160.1274 -0.0356 0.0257 -5.8291 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,8,7,6,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.080975 0.000000 1.396995 3.707687 0.000000 2.400257 2.423868 1.431383 0.000000 2.481844 4.891441 1.417664 2.469471 0.000000 3.701393 2.893621 2.455083 1.419196 2.830118 0.000000 3.750274 5.116157 2.445231 2.833518 1.412327 2.435674 0.000000 4.235473 4.300657 2.840510 2.462588 2.461582 1.407699 1.416155 0.000000 2.816575 1.264867 2.541497 1.485186 3.836522 2.513609 4.318588 3.814278 0.000000 1.463022 5.542409 2.456040 3.745255 2.880175 4.910477 4.291923 5.141747 4.278657 0.000000 2.764302 5.859718 2.191033 3.467048 1.093894 3.923867 2.171129 3.446122 4.728911 2.565299 0.000000 4.552105 2.539652 3.432948 2.153062 3.925600 1.096006 3.443036 2.191395 2.677226 5.859473 5.019459 0.000000 4.642751 6.192561 3.433947 3.929605 2.167907 3.430740 1.096099 2.181119 5.414686 4.937960 2.483705 4.356572 0.000000 5.329819 4.967589 3.934955 3.454470 3.451260 2.178150 2.183134 1.094458 4.690783 6.212264 4.345290 2.538731 2.515295 0.000000 2.402314 2.070287 2.716977 2.207037 4.129999 3.483157 4.911877 4.667023 1.112471 3.776245 4.836956 3.775309 5.989217 5.627267 0.000000 2.131644 6.051902 2.784593 4.117717 2.871190 5.141133 4.219282 5.195826 4.806252 1.107227 2.364950 6.132496 4.731986 6.220596 4.408467 0.000000 2.131658 6.051110 2.784281 4.117281 2.870890 5.140610 4.218861 5.195313 4.805870 1.107228 2.364873 6.131950 4.731613 6.220058 4.407416 1.810436 0.000000 2.046964 5.885394 3.327647 4.446583 3.951392 5.732242 5.357570 6.119979 4.659228 1.099733 3.659509 6.598965 6.034299 7.205212 3.919936 1.803951 1.803958 0.000000 1.6238813 1.2954083 0.7239926 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= 114 114 115 115 115 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2816 LenP2D= 10257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.46D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.313004223158 -459.296586637349 0.016417585810 -459.427496206125 -0.130909568776 -459.447838487431 -0.020342281306 -459.472662057306 -0.024823569875 -459.473935339165 -0.001273281859 -459.474081951987 -0.000146612822 -459.474094325491 -0.000012373504 -459.474095773025 -0.000001447533 -459.474143990686 -0.000048217661 -459.474144073816 -0.000000083130 -459.474144096937 -0.000000023121 -459.474144125205 -0.000000028268 -459.474144130945 -0.000000005740 -459.474144131207 -0.000000000262 -459.474144131215 -0.000000000009 -459.474144131221 -0.000000000006 -459.474144131 17 4.579829177302e+02 -2.058391013205e+03 6.480792702311e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24059943. IVT= 62434 IEndB= 62434 NGot= 13421772800 MDV= 13398682076 LenX= 13398682076 LenY= 13398668179 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15710762e+00 5.54987168e-01 9.43108742e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.017514922 -0.027321498 0.000056609 0.054460411 0.008732728 -0.000069754 -0.020897085 0.010206707 -0.000077260 0.016655051 -0.008554859 -0.000032728 -0.012387983 0.020639856 -0.000000795 0.002298894 0.017582633 0.000013748 -0.003237361 0.004549214 0.000047994 0.009884132 0.012468043 -0.000010103 -0.035126197 -0.021257087 0.000078893 -0.016049295 -0.017291096 -0.000094384 -0.004020596 -0.005674693 0.000004996 0.006174274 -0.005920554 0.000002743 -0.004558176 0.004518363 -0.000013573 0.002427567 0.005713473 -0.000002758 -0.007789004 -0.006273791 0.000012837 -0.004291390 0.006739406 -0.003513152 -0.004328447 0.006782879 0.003600063 0.003270282 -0.005639721 -0.000003374 0.054460411 0.012841693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.485755964743 -459.485780104231 -0.000024139489 -459.485781130699 -0.000001026468 -459.485799241574 -0.000018110874 -459.485801774853 -0.000002533279 -459.485801918098 -0.000000143245 -459.485801923404 -0.000000005307 -459.485801927326 -0.000000003921 -459.485801927384 -0.000000000058 -459.485801927398 -0.000000000015 -459.485801927 10 4.572561949048e+02 -2.039948877951e+03 6.393693439466e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058827. IVT= 62434 IEndB= 62434 NGot= 13421772800 MDV= 13398682076 LenX= 13398682076 LenY= 13398668179 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= 6786 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 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 -18.812247 -18.752412 -9.987433 -9.975063 -9.966477 -9.928626 -9.923575 -9.922793 -9.919613 -9.915625 -0.990232 -0.940382 -0.791311 -0.710938 -0.694857 -0.649980 -0.595136 -0.551651 -0.522009 -0.490332 -0.454509 -0.433910 -0.430031 -0.409142 -0.404241 -0.383435 -0.365085 -0.358155 -0.343212 -0.325506 -0.322168 -0.298097 -0.294801 -0.240530 -0.212190 -0.196167 -0.098808 -0.042211 -0.009407 0.025857 0.078162 0.089915 0.102991 0.119064 0.131676 0.145739 0.147422 0.154818 0.156403 0.173693 0.185242 0.211943 0.215835 0.237889 0.244519 0.252821 0.263973 0.283393 0.291598 0.304313 0.317334 0.318607 0.336396 0.357897 0.362143 0.370216 0.387724 0.390285 0.404005 0.413331 0.425114 0.428774 0.436401 0.444514 0.502351 0.514074 0.541514 0.592270 0.599498 0.610933 0.643969 0.682023 0.691679 0.720278 0.750246 0.774618 0.788667 0.831731 0.862038 0.904225 0.908361 0.944493 0.985736 1.002954 1.030899 1.041628 1.053382 1.094327 1.148016 1.170781 1.232986 1.264202 1.309717 1.449763 1.663355 1.772184 22.248938 22.489009 22.507555 22.557208 22.562469 22.651601 22.674578 22.761822 41.525046 41.548260 29.116253 29.117674 15.956228 15.955902 15.958257 15.956043 15.954600 15.953239 15.954711 15.955770 2.540555 2.661142 1.563534 1.644789 1.688159 1.670232 1.591556 1.584046 1.487505 1.522905 1.392936 1.380114 1.180864 1.308106 1.329399 1.396570 1.120958 2.087115 1.525832 1.599525 1.611152 2.064039 1.473028 1.317583 1.721158 2.286619 1.741285 1.592926 1.697814 1.941174 1.185659 1.389635 1.872444 1.187156 1.170460 1.303923 1.280424 1.193769 1.858162 1.626305 1.325153 1.305401 1.110981 1.614757 1.341287 1.630733 1.258641 2.122294 1.317465 1.224223 1.483661 1.991765 1.377043 1.577845 2.390506 1.408851 1.883552 1.491896 2.145531 1.929320 1.522127 2.063335 2.430151 2.296986 1.507568 1.745543 2.699538 2.501178 2.404681 2.508812 1.948698 2.331935 2.941214 2.670110 2.389975 2.718426 2.777291 2.885712 2.788345 2.877222 2.921163 2.854987 2.966902 2.922653 2.496536 2.761150 2.666462 2.657574 2.871158 2.627629 2.729160 2.714262 2.978594 2.885997 5.053612 5.405657 57.411953 57.396756 57.401044 57.398632 57.404488 57.395368 57.397135 57.381928 105.844532 105.842497 4.572561949048D+02 PT381.800S 2017-04-17T06:08:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.241253 -0.196980 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13230 0.85939 0.94297 0.89893 1.04103 1.09121 1.30474 0.22331 0.30342 0.47577 1.13256 0.85914 0.97873 0.86485 1.06190 1.35469 0.93838 0.21584 0.46158 0.35450 1.17448 0.81386 0.77652 0.34407 0.93688 0.79026 0.79239 -0.08760 0.02176 0.19982 1.17432 0.81395 0.75211 0.44694 0.89310 0.91935 0.81030 -0.18256 -0.09798 0.24748 1.17431 0.81416 0.74812 0.51554 0.93460 0.90267 0.80259 0.15563 0.01091 0.28493 1.17442 0.81401 0.75784 0.56011 0.96557 0.91076 0.72105 0.17646 0.03257 0.21313 1.17445 0.81411 0.75908 0.53862 0.92898 0.92923 0.73193 0.01360 0.09121 0.23358 1.17438 0.81419 0.75258 0.52813 0.90789 0.93836 0.77080 -0.01362 0.12168 0.24906 1.17462 0.81396 0.79290 0.49510 0.86352 0.97167 0.65388 0.08010 0.18210 0.17384 1.17435 0.81431 0.74861 0.68920 0.69339 0.97391 0.96810 0.05777 0.23076 0.18485 0.51503 0.24067 0.50911 0.21524 0.51526 0.25462 0.51472 0.24963 0.51110 0.27780 0.51111 0.26292 0.51111 0.26293 0.51231 0.23722 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.273091 -0.222167 0.237557 0.223000 -0.343458 -0.325916 -0.214792 -0.243432 -0.201673 -0.535246 0.244298 0.275652 0.230116 0.235646 0.211105 0.225966 0.225964 0.250470 0.00000 -2.21210491e+00 5.04264339e-01 -2.90434307e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6226 1.2817 -0.0007 5.7668 -58.9211 -52.0367 -60.9197 8.3043 -0.0049 -0.0005 -1.6286 5.2558 -3.6272 8.3043 -0.0049 -0.0005 -54.8316 9.6317 0.0303 -8.9475 9.7911 -0.0154 5.3699 -6.0981 0.0127 0.0095 -1091.1309 -780.3616 -69.6848 75.8227 -0.1476 2.6039 0.0167 -0.0988 0.0410 -294.8751 -183.5552 -171.2187 0.0421 -0.0398 -7.4209 0 -459.4858019 9.216E-9 4.323E-4 -1.2108146,3.9075403,-2.6967257,6.1740681,-0.0036166,-0.0003961 C01 [X(C8H8O2)] -2.2121049 0.5042643 -0.0002904 @ 0.001178668 -0.000821954 0.000001841 -0.000270787 -0.000218327 -0.000112553 0.000368164 0.001049809 -0.000006380 0.000094033 -0.000527401 -0.000095260 -0.000015368 0.000019014 0.000010064 0.000030970 0.000394730 -0.000011864 -0.000015653 -0.000037954 -0.000002326 -0.000010524 -0.000341922 0.000006704 -0.000320707 0.000621469 0.000328222 -0.002248598 -0.000186881 -0.000002073 0.000176530 0.000099718 -0.000000687 -0.000033243 -0.000093050 0.000001379 0.000100759 -0.000034061 -0.000001018 -0.000056319 -0.000015323 0.000000968 0.000267515 0.000085435 -0.000116267 0.000265416 -0.000069455 0.000084086 0.000266567 -0.000070581 -0.000084098 0.000222575 0.000146735 -0.000000736 128.08440000000002 AuxInfo=1/0/N:10,8,7,6,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000008658 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,7,6,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14935.inp" -scrdir="/scratch/" chk=000008658-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 000008658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002252 0.000439 0.005911 0.001467 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.134021e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 483.8375417410 116 272 116 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,8,7,6,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.080974 0.000000 1.396995 3.707686 0.000000 2.400258 2.423868 1.431384 0.000000 2.481844 4.891440 1.417664 2.469470 0.000000 3.701394 2.893621 2.455083 1.419196 2.830118 0.000000 3.750275 5.116157 2.445231 2.833518 1.412327 2.435674 0.000000 4.235473 4.300657 2.840510 2.462588 2.461582 1.407699 1.416155 0.000000 2.816575 1.264866 2.541498 1.485186 3.836522 2.513609 4.318587 3.814278 0.000000 1.463023 5.542409 2.456040 3.745256 2.880175 4.910477 4.291923 5.141747 4.278658 0.000000 2.764303 5.859717 2.191033 3.467049 1.093894 3.923867 2.171129 3.446122 4.728911 2.565299 0.000000 4.552105 2.539652 3.432949 2.153062 3.925600 1.096006 3.443036 2.191395 2.677226 5.859473 5.019459 0.000000 4.642751 6.192560 3.433947 3.929605 2.167907 3.430740 1.096099 2.181119 5.414686 4.937960 2.483704 4.356572 0.000000 5.329819 4.967589 3.934955 3.454470 3.451260 2.178150 2.183134 1.094458 4.690782 6.212264 4.345290 2.538731 2.515295 0.000000 2.402313 2.070287 2.716976 2.207037 4.129998 3.483157 4.911877 4.667023 1.112471 3.776245 4.836956 3.775309 5.989217 5.627267 0.000000 2.131643 6.051901 2.784593 4.117717 2.871189 5.141133 4.219282 5.195826 4.806252 1.107226 2.364950 6.132496 4.731986 6.220596 4.408466 0.000000 2.131658 6.051110 2.784281 4.117282 2.870890 5.140611 4.218861 5.195312 4.805870 1.107228 2.364873 6.131951 4.731613 6.220058 4.407416 1.810436 0.000000 2.046964 5.885393 3.327647 4.446583 3.951392 5.732242 5.357569 6.119978 4.659228 1.099733 3.659509 6.598965 6.034299 7.205212 3.919935 1.803950 1.803958 0.000000 C8H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:10,8,7,6,5,9,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:18OO1C3C3C3C3C3C3C3CHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s2s4;s1;s5;s6;s7;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;; 1.6238813 1.2954084 0.7239926 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= 2926 NPrTT= 15112 LenC2= 2816 LenP2D= 10257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.46D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -459.330467579268 -459.283246371727 0.047221207541 -459.440141223431 -0.156894851704 -459.461517604093 -0.021376380661 -459.483215180842 -0.021697576749 -459.485477883852 -0.002262703011 -459.485697178853 -0.000219295000 -459.485709102227 -0.000011923374 -459.485711872674 -0.000002770447 -459.485782772967 -0.000070900293 -459.485782865058 -0.000000092090 -459.485782898557 -0.000000033499 -459.485782934584 -0.000000036027 -459.485782945645 -0.000000011060 -459.485782946171 -0.000000000527 -459.485782946204 -0.000000000033 -459.485782946207 -0.000000000003 -459.485782946210 -0.000000000003 -459.485782946 18 4.572562580284e+02 -2.039949017705e+03 6.393694349894e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056931. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24051267. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 3.05D+02 1.27D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 1.06D+02 2.14D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 6.09D-01 1.04D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 2.44D-04 2.01D-03. 39 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 3.38D-08 2.17D-05. 7 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 2.04D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 6.44D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 264 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.185 -2.976 115.981 0.002 0.002 41.726 248.376 -24.025 238.545 0.023 0.005 60.768 (Enter /mnt/data/applications/G09/g09/l716.exe) PT447.200S 2017-04-17T06:11:05.000+02:00 -18.81224 -18.75241 -9.98743 -9.97506 -9.96648 -9.92862 -9.92357 -9.92280 -9.91961 -9.91562 -0.99023 -0.94038 -0.79131 -0.71094 -0.69486 -0.64998 -0.59513 -0.55165 -0.52201 -0.49033 -0.45451 -0.43391 -0.43003 -0.40914 -0.40424 -0.38343 -0.36509 -0.35815 -0.34321 -0.32550 -0.32217 -0.29810 -0.29480 -0.24053 -0.21219 -0.19616 -0.09881 -0.04221 -0.00941 0.02586 0.07817 0.08992 0.10299 0.11906 0.13167 0.14575 0.14742 0.15482 0.15640 0.17370 0.18524 0.21195 0.21586 0.23788 0.24452 0.25281 0.26395 0.28340 0.29159 0.30432 0.31739 0.31862 0.33641 0.35789 0.36215 0.37022 0.38772 0.39028 0.40400 0.41334 0.42510 0.42879 0.43641 0.44453 0.50239 0.51408 0.54152 0.59227 0.59949 0.61095 0.64401 0.68198 0.69169 0.72028 0.75025 0.77464 0.78868 0.83173 0.86204 0.90423 0.90837 0.94448 0.98573 1.00295 1.03090 1.04159 1.05341 1.09432 1.14802 1.17079 1.23299 1.26420 1.30971 1.44977 1.66334 1.77220 22.24894 22.48901 22.50756 22.55721 22.56247 22.65160 22.67458 22.76182 41.52505 41.54826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C C C H H H H H H H H -0.273127 -0.222164 0.237640 0.222996 -0.343599 -0.325770 -0.214787 -0.243459 -0.201652 -0.535240 0.244299 0.275637 0.230117 0.235645 0.211074 0.225959 0.225957 0.250473 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.273127 -0.222164 0.237640 0.222996 -0.099300 -0.050133 0.015330 -0.007814 0.009422 0.167149 0.00000 -2.02485831e+00 1.02377922e+00 2.56399302e-04 1.19184585e+02 -2.97552373e+00 1.15980746e+02 1.56587875e-03 2.07305194e-03 4.17259744e+01 -10.9835 -6.6187 -0.0002 0.0003 0.0006 7.3060 90.8057 122.2418 166.1420 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 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 90.7034 122.2385 166.1375 178.7727 227.9315 252.5024 280.3216 382.3362 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