Gaussian 09 GINC-KIMIK2020 CBGUSER 000012662 EM64L-G09RevD.01 21-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 116.0737 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,9,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3CCC3HHHHHHHH/rB:;;s1;s3s4;s3;s3;s4;s1s2s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18777.inp" -scrdir="/scratch/" chk=000012662.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000012662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 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 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 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 (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 1 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 4 9 9 5 6 7 5 8 10 9 11 12 13 14 15 16 17 1.4148 1.3682 1.2267 1.4408 1.3397 1.4975 1.3388 1.4924 1.0848 1.4772 1.0846 1.0953 1.0955 1.0953 1.0946 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 6 1 1 5 3 3 4 3 3 9 3 3 3 12 12 13 4 4 4 15 15 16 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 7 7 5 8 8 4 10 10 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 6 6 120.8132 119.8358 117.2654 122.8989 121.5228 114.3143 124.1629 119.6819 118.9613 121.3568 120.9308 121.813 117.2562 110.6075 111.8779 110.6071 107.5651 108.4773 107.565 110.1973 112.0305 110.1961 107.9452 108.4081 107.952 122.1214 117.2155 120.6631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 4 4 6 6 7 7 5 5 7 7 5 5 5 6 6 6 1 1 8 8 1 1 1 5 5 5 3 3 11 11 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 6 4 4 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 5 8 2 6 4 10 4 10 9 11 9 11 12 13 14 12 13 14 3 10 3 10 15 16 17 15 16 17 1 2 1 2 0.0391 -179.9949 -179.9639 -0.0418 0.0045 -179.9999 179.9658 -0.0387 -0.0091 179.9768 -179.9681 0.0178 -60.073 -179.9695 60.1344 119.8869 -0.0095 -119.9057 -0.0188 179.9857 -179.9814 0.0232 -59.7693 -179.9688 59.8239 120.1956 -0.0039 -120.2111 0.0279 179.9512 -179.9586 -0.0353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 87 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2412 LenP2D= 8879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.70D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00798 0.00866 0.01456 0.01653 0.01746 0.01913 0.02027 0.02340 0.02440 0.05080 0.07117 0.07138 0.07285 0.07400 0.09098 0.15198 0.16000 0.16000 0.16000 0.16017 0.16064 0.16213 0.16563 0.21122 0.23600 0.23866 0.25034 0.25286 0.29005 0.32816 0.33501 0.33839 0.34203 0.34207 0.34249 0.34292 0.34468 0.35350 0.35422 0.35466 0.40428 0.43336 0.54433 0.57396 0.83341 RFO step: Lambda=-7.69719050D-07. 1 2 0.00047722 0.00000021 0.00000035 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 2.62039 2.81361 2.35116 2.73244 2.62568 2.85883 2.60877 2.83743 2.06540 2.73867 2.06644 2.09069 2.08235 2.09069 2.08814 2.08150 2.08814 2.12997 2.08425 2.07943 2.11951 2.11228 1.96066 2.21024 2.09884 2.10373 2.08061 2.14657 2.11764 2.01898 1.93238 1.95214 1.93235 1.88941 1.86524 1.88941 1.92717 1.93706 1.92717 1.90148 1.86790 1.90147 2.02750 1.99446 2.26123 -0.00025 3.14133 3.14097 0.00053 0.00011 -3.14156 -3.14142 0.00010 0.00022 -3.14152 -3.14144 0.00001 -1.03284 3.14147 1.03262 2.10881 -0.00005 -2.10890 -0.00009 3.14158 3.14152 0.00001 -1.03113 3.14159 1.03112 2.11045 -0.00002 -2.11049 -0.00051 -3.14076 3.14122 0.00096 -0.00016 0.00021 -0.00010 0.00031 0.00011 0.00012 0.00022 0.00007 0.00003 0.00010 0.00005 0.00005 0.00009 0.00005 0.00006 0.00007 0.00006 0.00005 -0.00007 -0.00008 0.00015 0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00006 0.00003 0.00012 -0.00015 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00006 -0.00011 0.00006 0.00001 -0.00003 0.00001 -0.00008 -0.00001 0.00009 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00004 0.00002 -0.00004 -0.00021 0.00064 -0.00022 -0.00012 -0.00004 0.00000 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00008 0.00012 -0.00001 -0.00011 0.00014 0.00019 -0.00033 -0.00007 -0.00001 0.00008 0.00003 -0.00016 0.00013 0.00000 0.00001 0.00002 -0.00005 0.00007 -0.00005 0.00002 0.00000 0.00002 -0.00005 0.00006 -0.00005 -0.00004 -0.00015 0.00019 0.00021 0.00022 0.00060 -0.00045 -0.00011 -0.00001 -0.00015 -0.00005 -0.00017 -0.00014 -0.00013 -0.00010 -0.00004 0.00002 0.00006 -0.00008 -0.00002 0.00002 0.00008 -0.00001 0.00007 -0.00002 -0.00006 -0.00001 0.00003 -0.00005 0.00000 0.00005 0.00043 -0.00080 0.00040 -0.00083 -0.00051 0.00083 -0.00011 0.00067 0.00025 0.00032 0.00043 0.00019 0.00011 0.00001 0.00017 0.00015 0.00024 0.00015 0.00016 0.00023 0.00016 0.00009 -0.00019 -0.00030 0.00049 0.00010 -0.00008 -0.00002 -0.00006 -0.00026 0.00031 0.00020 0.00070 -0.00091 -0.00009 0.00007 -0.00008 -0.00002 0.00015 -0.00002 0.00034 -0.00070 0.00034 0.00002 -0.00001 0.00002 -0.00048 -0.00015 0.00063 0.00002 0.00003 0.00006 -0.00007 0.00000 -0.00001 -0.00003 -0.00004 -0.00006 0.00005 -0.00003 0.00008 -0.00001 0.00003 0.00007 -0.00004 0.00000 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00021 0.00000 0.00020 -0.00020 0.00001 0.00022 0.00009 -0.00006 -0.00001 -0.00016 -0.00072 0.00147 -0.00033 0.00055 0.00021 0.00032 0.00042 0.00024 0.00006 -0.00001 0.00014 0.00011 0.00023 0.00011 0.00014 0.00019 0.00014 0.00001 -0.00007 -0.00031 0.00038 0.00024 0.00011 -0.00035 -0.00013 -0.00027 0.00039 0.00024 0.00054 -0.00078 -0.00009 0.00008 -0.00006 -0.00007 0.00022 -0.00007 0.00036 -0.00070 0.00036 -0.00003 0.00005 -0.00003 -0.00052 -0.00030 0.00082 0.00023 0.00026 0.00067 -0.00052 -0.00010 -0.00002 -0.00018 -0.00010 -0.00023 -0.00009 -0.00016 -0.00002 -0.00005 0.00005 0.00013 -0.00012 -0.00003 0.00005 0.00010 0.00002 0.00007 -0.00001 -0.00027 -0.00002 0.00024 -0.00025 0.00001 0.00026 0.00052 -0.00086 0.00039 -0.00100 2.61967 2.81507 2.35083 2.73299 2.62589 2.85915 2.60919 2.83766 2.06546 2.73866 2.06658 2.09080 2.08258 2.09080 2.08828 2.08169 2.08828 2.12999 2.08418 2.07912 2.11989 2.11252 1.96078 2.20989 2.09872 2.10347 2.08100 2.14681 2.11818 2.01820 1.93229 1.95222 1.93229 1.88934 1.86546 1.88934 1.92753 1.93636 1.92753 1.90145 1.86795 1.90145 2.02698 1.99416 2.26205 -0.00001 3.14158 -3.14155 0.00000 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 -1.03289 3.14152 1.03275 2.10869 -0.00008 -2.10885 0.00001 -3.14159 -3.14159 0.00000 -1.03140 3.14157 1.03136 2.11020 -0.00001 -2.11023 0.00001 3.14156 -3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000074 0.001473 0.000477 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.998159e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 4 4 5 6 6 7 7 7 8 8 8 4 9 9 5 6 7 5 8 10 9 11 12 13 14 15 16 17 1.3867 1.4889 1.2442 1.4459 1.3894 1.5128 1.3805 1.5015 1.093 1.4492 1.0935 1.1063 1.1019 1.1063 1.105 1.1015 1.105 -DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 4 5 5 6 1 1 5 3 3 4 3 3 9 3 3 3 12 12 13 4 4 4 15 15 16 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 6 7 7 5 8 8 4 10 10 9 11 11 12 13 14 13 14 14 15 16 17 16 17 17 2 6 6 122.0385 119.4186 119.1423 121.439 121.0247 112.3377 126.6376 120.2548 120.5351 119.2101 122.9894 121.3316 115.679 110.717 111.8494 110.7155 108.2554 106.8703 108.2555 110.4188 110.9853 110.4185 108.9465 107.0228 108.9464 116.1671 114.2739 129.5589 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001 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 9 9 4 4 6 6 7 7 5 5 7 7 5 5 5 6 6 6 1 1 8 8 1 1 1 5 5 5 3 3 11 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 6 6 6 4 4 9 9 5 5 5 5 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 5 8 2 6 4 10 4 10 9 11 9 11 12 13 14 12 13 14 3 10 3 10 15 16 17 15 16 17 1 2 1 -0.0141 179.9848 -180.0357 0.0302 0.0062 -179.9981 180.0099 0.0057 0.0125 180.0043 180.0087 0.0005 -59.1777 179.9932 59.165 120.8261 -0.003 -120.8312 -0.0051 -180.0009 -180.0039 0.0004 -59.0791 179.9998 59.079 120.9197 -0.0014 -120.9222 -0.0293 180.0475 -180.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:7,8,5,6,3,4,9,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3CCC3HHHHHHHH/rB:;;s1;s3s4;s3;s3;s4;s1s2s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.271919 0.000000 2.792346 3.556851 0.000000 1.414841 3.552023 2.403872 0.000000 2.403070 4.042513 1.440815 1.338771 0.000000 2.429552 2.352717 1.339678 2.770265 2.406518 0.000000 4.288217 4.845218 1.497541 3.742234 2.509083 2.493343 0.000000 2.442941 4.714242 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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 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 H 1S|2S|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 1.13231 0.85933 0.95316 0.86765 1.22798 1.00248 1.22633 0.36198 0.12045 0.45002 1.13248 0.85919 0.97459 0.84553 1.30699 1.06358 1.02443 0.42470 0.21450 0.36963 1.17442 0.81400 0.76763 0.30958 0.91709 0.94452 0.72652 -0.15266 -0.19784 0.20637 1.17449 0.81395 0.77874 0.28879 0.97247 0.74609 0.79266 -0.00613 -0.12326 0.18047 1.17423 0.81404 0.74429 0.52527 0.91730 0.94027 0.82413 0.01619 0.23993 0.26618 1.17430 0.81403 0.74810 0.57270 0.89786 0.95152 0.80200 0.21153 0.10327 0.23964 1.17415 0.81430 0.72526 0.72507 0.88228 0.94001 0.93207 0.14945 0.24500 0.21526 1.17414 0.81432 0.72674 0.71351 0.90734 0.90743 0.94648 0.17190 0.18135 0.22838 1.17447 0.81399 0.80087 0.21018 0.88342 0.84763 0.77475 0.17188 0.04060 0.16371 0.51550 0.22985 0.51362 0.21784 0.51053 0.25112 0.51305 0.25084 0.51052 0.25115 0.50817 0.23962 0.51085 0.25161 0.50820 0.23958 -2.2470 5.4856 -0.0005 5.9280 -47.7656 -58.2989 -53.2567 6.5281 -0.0027 0.0040 5.3415 -5.1919 -0.1496 6.5281 -0.0027 0.0040 -2.0125 28.0938 -0.0033 -7.7175 5.9317 -0.0005 5.2281 -5.5651 -0.0074 0.0059 -801.3762 -763.7460 -65.7846 9.8892 -0.0025 22.3230 0.0183 0.0011 -0.0038 -245.9531 -144.0700 -128.9196 -0.0044 -0.0048 -6.8802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,8,5,6,3,4,9,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3CCC3HHHHHHHH/rB:;;s1;s3s4;s3;s3;s4;s1s2s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.323494 0.000000 2.824378 3.674654 0.000000 1.386650 3.597816 2.451127 0.000000 2.408702 4.125949 1.445944 1.380502 0.000000 2.468040 2.438234 1.389447 2.824039 2.448463 0.000000 4.336380 4.968486 1.512826 3.821427 2.551451 2.532187 0.000000 2.399987 4.716746 3.879654 1.501502 2.575698 4.318752 5.127062 0.000000 1.488896 1.244180 2.494725 2.515965 2.889098 1.449240 3.884372 3.817649 0.000000 3.390968 5.218098 2.211600 2.138460 1.092961 3.439773 2.764193 2.821082 3.982052 0.000000 3.451915 2.715600 2.169439 3.917265 3.454190 1.093515 2.770201 5.410255 2.160906 4.364745 0.000000 4.826937 5.633337 2.167211 4.156409 2.851318 3.262614 1.106346 5.324140 4.527279 2.797918 3.542071 0.000000 4.879572 5.004156 2.178010 4.626681 3.482222 2.652648 1.101932 6.025357 4.101335 3.838489 2.428836 1.789424 0.000000 4.826791 5.633161 2.167190 4.156233 2.851206 3.262623 1.106344 5.323914 4.527350 2.797801 3.542103 1.777195 1.789424 0.000000 2.679547 4.851295 4.492385 2.152491 3.290441 4.779097 5.779709 1.104997 4.105902 3.587176 5.841715 5.864772 6.631121 6.127846 0.000000 3.348387 5.666190 4.157569 2.156936 2.720948 4.893285 5.165413 1.101483 4.658336 2.514709 5.978435 5.224096 6.170919 5.223862 1.795732 0.000000 2.679541 4.851145 4.492356 2.152487 3.290451 4.779077 5.779624 1.104996 4.106042 3.587193 5.841656 6.127990 6.631000 5.864455 1.776780 1.795731 0.000000 1.9092284 1.6855227 0.9054154 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2409 LenP2D= 8835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.92D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -421.196827966989 -421.254377993073 -0.057550026084 -421.297735671711 -0.043357678638 -421.011194549348 0.286541122363 -421.428786787414 -0.417592238066 -421.439781806108 -0.010995018694 -421.442483872516 -0.002702066408 -421.442661195540 -0.000177323023 -421.442682563346 -0.000021367807 -421.442683004827 -0.000000441481 -421.442648802589 0.000034202239 -421.442648797325 0.000000005263 -421.442648920450 -0.000000123125 -421.442648971210 -0.000000050760 -421.442648987639 -0.000000016429 -421.442648988149 -0.000000000510 -421.442648988197 -0.000000000048 -421.442648988209 -0.000000000012 -421.442648988 18 4.200064786623e+02 -1.840019646536e+03 5.705063091642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083436. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.84056071e-01 2.15820540e+00 -2.07969664e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.029423520 0.037686907 -0.000046876 0.025757966 -0.036079592 -0.000030603 -0.019830007 0.031479021 0.000054439 0.029290667 0.001818671 0.000050635 -0.024944514 0.002120420 -0.000045462 0.019187578 -0.023123150 -0.000058429 -0.005018348 -0.005064383 -0.000030071 0.003849580 -0.005720723 0.000021929 -0.060767412 -0.009915023 0.000111629 0.001908070 0.005683035 0.000001154 -0.000368564 -0.006409902 -0.000006570 -0.001793795 0.005663870 0.004366420 -0.003092189 -0.003915152 -0.000000426 -0.001800184 0.005656001 -0.004351180 0.006327352 -0.001278830 0.004201402 -0.004485251 0.002669369 -0.000006640 0.006355531 -0.001270540 -0.004231354 0.060767412 0.015512600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -421.455393030472 -421.455607753395 -0.000214722923 -421.455466729568 0.000141023827 -421.455625078967 -0.000158349399 -421.455633834234 -0.000008755266 -421.455634304805 -0.000000470572 -421.455634322116 -0.000000017311 -421.455634322664 -0.000000000548 -421.455634322725 -0.000000000061 -421.455634322737 -0.000000000012 -421.455634322736 0.000000000001 -421.455634323 11 4.194460012101e+02 -1.826010634934e+03 5.639064768177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17082269. IVT= 53564 IEndB= 53564 NGot= 939524096 MDV= 923387577 LenX= 923387577 LenY= 923375900 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= 5671 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 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 -18.820680 -18.750902 -10.024452 -9.995664 -9.953723 -9.921972 -9.921417 -9.915238 -9.913482 -1.008247 -0.943205 -0.775420 -0.729634 -0.667859 -0.653266 -0.580765 -0.550950 -0.480503 -0.463925 -0.420817 -0.413159 -0.391788 -0.383557 -0.378447 -0.373708 -0.369941 -0.357753 -0.339778 -0.309148 -0.304970 -0.279241 -0.226721 -0.208277 -0.090742 -0.035334 0.053327 0.057447 0.078595 0.090991 0.099567 0.121943 0.131190 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1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 H 1S|2S|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 1.13243 0.85924 0.95765 0.89376 1.21125 0.99615 1.20354 0.39257 0.14097 0.45557 1.13254 0.85913 0.97922 0.85305 1.26272 1.07158 1.03911 0.39728 0.23858 0.37587 1.17451 0.81405 0.76888 0.35067 0.91317 0.92703 0.70561 -0.16056 -0.18513 0.20256 1.17455 0.81396 0.78430 0.30608 0.96211 0.76400 0.76081 -0.00512 -0.10765 0.18077 1.17426 0.81411 0.74115 0.54656 0.89683 0.93168 0.83006 0.01746 0.23087 0.28225 1.17431 0.81412 0.74592 0.56147 0.89129 0.93380 0.81757 0.18285 0.09152 0.26190 1.17419 0.81432 0.72378 0.73813 0.87109 0.93754 0.92778 0.14593 0.24307 0.21776 1.17417 0.81433 0.72577 0.71955 0.89652 0.90769 0.94096 0.16621 0.18550 0.23053 1.17465 0.81392 0.80263 0.24689 0.86480 0.81149 0.76480 0.16056 0.04700 0.17227 0.51227 0.24288 0.50967 0.23496 0.50564 0.25570 0.51007 0.25436 0.50564 0.25570 0.50345 0.24331 0.50847 0.26053 0.50345 0.24330 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C H H H H H H H H -0.243135 -0.209072 0.489217 0.366197 -0.465241 -0.474740 -0.793580 -0.761234 0.140989 0.244850 0.255364 0.238663 0.235567 0.238657 0.253246 0.231001 0.253251 0.00000 -1.01260323e+00 2.05751952e+00 5.54354801e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5738 5.2297 0.0014 5.8287 -47.2434 -57.6299 -53.7891 6.9340 0.0009 -0.0022 5.6441 -4.7425 -0.9016 6.9340 0.0009 -0.0022 -3.4728 24.1360 -0.0294 -9.0602 7.5144 -0.0062 5.3133 -5.9188 -0.0013 -0.0039 -826.7921 -772.0849 -67.0709 10.3215 0.0243 23.8148 -0.0404 0.0251 -0.0302 -253.9912 -150.5132 -132.1721 -0.0083 0.0134 -6.8528 0 -421.4556343 4.758E-9 1.16E-4 4.1962421,-3.5259126,-0.6703294,5.1552757,0.0006655,-0.0016143 C01 [X(C7H8O2)] -1.0126032 2.0575195 0.0005544 @ 0.000098745 0.000296192 0.000031543 0.000026042 0.000113524 0.000058900 -0.000211215 -0.000225116 0.000004079 0.000144257 -0.000231755 0.000012880 0.000088583 0.000291884 0.000000408 -0.000046591 0.000161155 0.000049732 -0.000023032 0.000143176 -0.000007573 0.000077357 -0.000101238 -0.000002611 -0.000115917 -0.000393110 -0.000147887 -0.000054856 0.000018162 -0.000000823 0.000054088 -0.000122663 0.000001429 -0.000001608 0.000016500 0.000049706 -0.000064107 -0.000053997 0.000000535 -0.000006023 0.000018567 -0.000049432 0.000052440 0.000010629 0.000038728 -0.000071809 0.000047043 -0.000000451 0.000053645 0.000011048 -0.000039163 116.0737 AuxInfo=1/0/N:7,8,5,6,3,4,9,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3CCC3HHHHHHHH/rB:;;s1;s3s4;s3;s3;s4;s1s2s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000012662 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:7,8,5,6,3,4,9,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3CCC3HHHHHHHH/rB:;;s1;s3s4;s3;s3;s4;s1s2s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21381.inp" -scrdir="/scratch/" chk=000012662-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 000012662 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 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 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 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 (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| 0.000452 0.000122 0.002554 0.000755 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.109378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.2025358629 106 248 106 33 33 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,8,5,6,3,4,9,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3CCC3HHHHHHHH/rB:;;s1;s3s4;s3;s3;s4;s1s2s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.323495 0.000000 2.824378 3.674654 0.000000 1.386650 3.597816 2.451127 0.000000 2.408702 4.125949 1.445944 1.380502 0.000000 2.468039 2.438233 1.389447 2.824039 2.448463 0.000000 4.336379 4.968485 1.512826 3.821426 2.551451 2.532186 0.000000 2.399987 4.716747 3.879654 1.501502 2.575698 4.318752 5.127062 0.000000 1.488896 1.244180 2.494724 2.515966 2.889098 1.449239 3.884371 3.817650 0.000000 3.390967 5.218098 2.211600 2.138460 1.092961 3.439773 2.764193 2.821082 3.982052 0.000000 3.451916 2.715600 2.169439 3.917265 3.454191 1.093515 2.770200 5.410255 2.160906 4.364745 0.000000 4.826937 5.633337 2.167212 4.156409 2.851318 3.262614 1.106347 5.324139 4.527279 2.797918 3.542071 0.000000 4.879572 5.004156 2.178010 4.626682 3.482222 2.652648 1.101932 6.025358 4.101336 3.838489 2.428836 1.789424 0.000000 4.826791 5.633161 2.167190 4.156233 2.851206 3.262624 1.106344 5.323914 4.527350 2.797801 3.542103 1.777195 1.789424 0.000000 2.679546 4.851296 4.492385 2.152491 3.290441 4.779097 5.779709 1.104996 4.105903 3.587176 5.841715 5.864772 6.631122 6.127846 0.000000 3.348386 5.666190 4.157570 2.156936 2.720947 4.893285 5.165413 1.101483 4.658336 2.514709 5.978435 5.224096 6.170919 5.223863 1.795732 0.000000 2.679541 4.851145 4.492356 2.152487 3.290451 4.779077 5.779624 1.104997 4.106042 3.587193 5.841657 6.127990 6.631001 5.864455 1.776780 1.795731 0.000000 C7H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:7,8,5,6,3,4,9,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.1/rA:17OO1C3C3C3C3CCC3HHHHHHHH/rB:;;s1;s3s4;s3;s3;s4;s1s2s6;s5;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;; 1.9092281 1.6855231 0.9054154 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= 2485 NPrTT= 12774 LenC2= 2409 LenP2D= 8835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.92D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -421.225704097206 -421.269662173287 -0.043958076081 -421.271245713515 -0.001583540227 -421.070017834078 0.201227879437 -421.448662427356 -0.378644593277 -421.451982720228 -0.003320292872 -421.455221849194 -0.003239128966 -421.455496212521 -0.000274363327 -421.455542779701 -0.000046567180 -421.455543814687 -0.000001034986 -421.455605271074 -0.000061456387 -421.455605066344 0.000000204729 -421.455605361009 -0.000000294664 -421.455605380895 -0.000000019886 -421.455605390588 -0.000000009693 -421.455605391631 -0.000000001043 -421.455605391686 -0.000000000055 -421.455605391693 -0.000000000007 -421.455605391694 -0.000000000001 -421.455605392 19 4.194461278496e+02 -1.826010896509e+03 5.639066274051e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17082445. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17076872. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.46D-15 1.85D-09 XBig12= 3.02D+02 1.22D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 1.24D+02 2.08D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 9.80D-01 1.55D-01. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 3.40D-04 2.49D-03. 33 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 4.50D-08 2.12D-05. 5 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 6.40D-12 3.31D-07. 1 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 8.28D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 243 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.654 -0.427 106.495 0.004 -0.008 44.077 176.912 -9.919 245.007 0.012 -0.033 66.512 (Enter /mnt/data/applications/G09/g09/l716.exe) PT362.300S 2017-04-21T08:57:03.000+02:00 -18.82069 -18.75090 -10.02445 -9.99567 -9.95370 -9.92196 -9.92140 -9.91524 -9.91347 -1.00825 -0.94321 -0.77541 -0.72963 -0.66785 -0.65326 -0.58077 -0.55095 -0.48050 -0.46391 -0.42082 -0.41316 -0.39178 -0.38355 -0.37845 -0.37371 -0.36994 -0.35775 -0.33978 -0.30915 -0.30497 -0.27923 -0.22672 -0.20827 -0.09074 -0.03533 0.05333 0.05745 0.07861 0.09100 0.09957 0.12194 0.13119 0.14453 0.15203 0.15561 0.16145 0.16568 0.19840 0.21251 0.22181 0.22723 0.23905 0.24214 0.26143 0.26831 0.27316 0.31549 0.33190 0.34702 0.34803 0.35228 0.37808 0.38879 0.40176 0.40633 0.41641 0.45327 0.46411 0.48038 0.49485 0.54283 0.58695 0.61947 0.65271 0.71611 0.73870 0.77416 0.80678 0.82692 0.84939 0.86796 0.87770 0.93247 0.95181 0.97744 1.00438 1.03937 1.05685 1.07706 1.08801 1.18648 1.23776 1.26971 1.27291 1.33253 1.61697 1.72584 22.28466 22.45839 22.49201 22.60560 22.61233 22.66349 22.71366 41.48592 41.55818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C H H H H H H H H -0.243126 -0.209058 0.489414 0.366106 -0.465179 -0.474793 -0.793698 -0.761181 0.140901 0.244838 0.255380 0.238672 0.235575 0.238667 0.253247 0.230985 0.253251 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.243126 -0.209058 0.489414 0.366106 -0.220341 -0.219413 -0.080784 -0.023699 0.140901 0.00000 8.01104972e-01 -2.14867463e+00 5.54414800e-04 9.86544562e+01 -4.26704679e-01 1.06495154e+02 3.72527582e-03 -8.02502890e-03 4.40767284e+01 -15.3915 -9.6034 -0.0007 0.0000 0.0005 11.5321 111.0706 122.6016 152.0783 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 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 111.0398 122.5963 152.0779 178.1809 204.0743 261.0090 307.8034 451.4196 497.7624 510.3536 521.7313 570.6167 608.4383 694.8977 732.6545 837.8048 867.2654 920.7955 960.1755 990.1576 1023.6040 1047.4239 1050.7961 1107.5598 1154.5573 1243.2962 1314.3022 1392.4079 1403.3013 1407.1318 1450.2007 1462.9071 1464.0576 1469.8118 1567.4653 1624.6651 1707.6322 2981.1690 2994.1766 3058.7995 3076.4708 3101.9551 3113.9212 3168.7620 3172.4037 1.1133 1.1501 5.1716 2.3400 3.4180 2.5747 3.8361 6.7689 4.2864 3.3466 5.4735 6.3339 3.6471 3.7859 5.7844 1.2601 1.3765 5.6159 3.3242 1.8266 1.4892 1.5887 1.5403 4.2666 1.7413 1.7691 2.1316 1.3337 1.4146 1.9472 1.0435 1.1100 1.0453 1.1420 6.1450 6.5078 10.4172 1.0378 1.0370 1.0968 1.0974 1.0991 1.0998 1.0921 1.0930 0.0081 0.0102 0.0705 0.0438 0.0839 0.1033 0.2141 0.8127 0.6257 0.5136 0.8778 1.2151 0.7955 1.0771 1.8294 0.5211 0.6100 2.8054 1.8057 1.0551 0.9193 1.0269 1.0021 3.0836 1.3676 1.6112 2.1694 1.5235 1.6413 2.2716 1.2930 1.3996 1.3201 1.4536 8.8955 10.1208 17.8975 5.4340 5.4773 6.0462 6.1194 6.2308 6.2834 6.4609 6.4810 0.0521 1.7844 0.0985 1.8121 3.0346 0.4798 1.0494 0.7860 1.7201 3.5394 5.5291 3.1774 4.7145 0.1851 62.7466 42.6673 8.3102 24.1591 1.5515 12.3599 1.0784 16.4916 11.2519 13.5661 10.8141 9.6989 15.4453 31.0925 33.4974 0.3173 15.9053 30.1387 15.0263 20.6173 106.6504 125.3021 526.1764 14.5190 11.0147 14.4635 8.2629 18.4151 13.4703 6.4666 0.6032 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 -0.13 -0.48 -0.35 0.00 0.00 0.50 0.13 0.48 -0.35 0.03 -0.03 0.04 0.00 0.00 -0.02 -0.03 0.03 0.04 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.07 0.02 -0.07 -0.10 0.00 0.00 -0.01 -0.02 0.07 -0.10 -0.29 0.38 -0.35 0.00 0.00 0.48 0.29 -0.38 -0.35 0.00 0.00 0.37 0.00 0.00 -0.29 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.06 0.00 0.00 -0.15 0.00 0.00 0.06 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