Gaussian 09 GINC-KIMIK2030 CBGUSER 000033105 EM64L-G09RevD.01 2-May-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 124.09570000000001 0 1 AuxInfo=1/0/N:9,8,6,5,7,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s5s6;s4;s1s7;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19428.inp" -scrdir="/scratch/" chk=000033105.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 000033105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 R19 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 2 10 3 4 5 7 6 9 8 11 8 12 10 13 14 15 16 17 18 1.3628 1.3586 1.3911 1.3938 1.4059 1.4198 1.3981 1.4892 1.4017 1.0857 1.3972 1.088 1.3757 1.0807 1.0871 1.095 1.0944 1.0949 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 3 3 10 5 5 6 4 4 4 15 15 16 1 1 7 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 3 4 4 5 7 7 6 9 9 8 11 11 8 12 12 10 13 13 6 14 14 15 16 17 16 17 17 7 18 18 106.8688 110.2374 125.6572 124.1054 118.5394 105.77 135.6906 116.3892 123.186 120.4247 118.667 121.1093 120.2237 121.2522 119.9087 118.8392 106.3725 127.5712 126.0563 121.0468 119.3951 119.5581 110.2146 111.9334 110.2218 107.7868 108.8226 107.76 110.7513 115.5647 133.6839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 10 10 2 2 1 1 4 4 1 1 3 3 2 2 7 7 2 2 5 5 2 2 9 9 2 2 2 6 6 6 3 3 11 11 4 4 12 12 3 3 13 13 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 2 2 10 10 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 10 3 4 7 18 5 7 5 7 6 9 6 9 8 11 8 11 10 13 10 13 8 12 8 12 15 16 17 15 16 17 6 14 6 14 5 14 5 14 1 18 1 18 0.01 -179.9971 -0.003 -179.9985 179.9839 -0.0128 -0.0091 179.9942 -179.9832 -0.0663 0.0087 179.9256 -0.0098 -179.9961 179.9857 -0.0006 0.0105 -179.9986 -179.9854 0.0055 0.0108 179.9747 -179.9086 0.0554 -119.6368 0.3103 120.2283 60.2769 -179.7761 -59.858 0.0289 -179.9852 -179.9847 0.0012 -0.0299 179.9842 -179.9942 0.0199 -0.0048 179.9895 -179.9959 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 108 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= 2849 LenP2D= 10568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 5.51D-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 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00908 0.01609 0.01981 0.02036 0.02065 0.02080 0.02095 0.02120 0.02122 0.02142 0.02170 0.02254 0.02371 0.07262 0.07329 0.13927 0.16000 0.16000 0.16000 0.16000 0.16016 0.16066 0.16478 0.21939 0.22216 0.23038 0.24270 0.25051 0.26429 0.31879 0.34204 0.34250 0.34351 0.34634 0.35077 0.35168 0.35333 0.35929 0.35986 0.40275 0.41936 0.42518 0.44463 0.45646 0.45799 0.46968 0.50327 0.51992 RFO step: Lambda=-2.45020679D-06. 1 2 0.00068386 0.00000042 0.00000034 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.67833 2.67686 2.69779 2.65856 2.67842 2.75312 2.68017 2.86604 2.66595 2.06895 2.68895 2.07289 2.60432 2.05675 2.07068 2.08974 2.08209 2.08965 2.05421 1.84283 1.91390 2.18683 2.18245 2.07254 1.85364 2.35700 1.99891 2.13778 2.14650 2.05683 2.11439 2.11196 2.13389 2.06857 2.08072 1.86612 2.21880 2.19827 2.12174 2.08759 2.07385 1.93742 1.94178 1.93741 1.88633 1.87166 1.88665 1.94828 2.00848 2.32642 0.00007 -3.14152 -0.00006 3.14154 -3.14158 -0.00005 0.00001 3.14154 3.14155 -0.00014 -0.00004 3.14145 -0.00003 3.14158 -3.14153 0.00007 0.00001 -3.14154 3.14152 -0.00003 0.00008 -3.14148 -3.14141 0.00022 -2.09607 0.00532 2.10712 1.04541 -3.13638 -1.03459 0.00007 3.14156 -3.14154 -0.00005 -0.00010 -3.14159 3.14146 -0.00004 0.00003 -3.14157 3.14159 -0.00002 -0.00009 0.00007 -0.00044 -0.00007 0.00016 -0.00046 -0.00004 -0.00010 -0.00010 -0.00002 0.00004 -0.00009 0.00032 -0.00001 -0.00006 -0.00008 -0.00005 -0.00008 -0.00011 -0.00034 0.00027 -0.00031 0.00004 0.00007 0.00015 -0.00022 0.00000 0.00011 -0.00011 -0.00005 0.00011 -0.00006 -0.00001 0.00003 -0.00002 -0.00018 -0.00003 0.00021 -0.00005 -0.00012 0.00016 -0.00001 0.00012 -0.00001 -0.00007 0.00004 -0.00007 0.00010 -0.00032 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00014 -0.00007 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00000 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00005 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00006 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00052 -0.00115 -0.00018 0.00033 -0.00103 -0.00004 -0.00027 -0.00017 -0.00004 0.00012 -0.00025 0.00061 0.00000 -0.00016 -0.00024 -0.00017 -0.00024 -0.00028 -0.00136 0.00088 -0.00107 0.00020 0.00024 0.00045 -0.00069 -0.00015 0.00043 -0.00027 -0.00025 0.00064 -0.00039 0.00004 0.00012 -0.00017 -0.00066 -0.00044 0.00111 -0.00008 -0.00078 0.00086 -0.00001 0.00067 0.00000 -0.00050 0.00030 -0.00050 0.00070 -0.00215 0.00145 -0.00005 -0.00002 0.00006 0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00004 -0.00012 0.00000 -0.00008 0.00006 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00008 0.00008 0.00056 0.00037 0.00019 0.00048 0.00029 0.00010 -0.00007 -0.00004 0.00000 0.00003 0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00023 0.00065 -0.00121 -0.00019 0.00031 -0.00102 -0.00004 -0.00029 -0.00017 -0.00005 0.00008 -0.00025 0.00053 0.00000 -0.00017 -0.00025 -0.00019 -0.00025 -0.00028 -0.00141 0.00087 -0.00110 0.00023 0.00023 0.00047 -0.00070 -0.00017 0.00040 -0.00022 -0.00025 0.00062 -0.00037 0.00004 0.00012 -0.00016 -0.00062 -0.00049 0.00110 -0.00008 -0.00075 0.00083 -0.00001 0.00064 0.00000 -0.00048 0.00028 -0.00047 0.00069 -0.00221 0.00152 -0.00005 -0.00002 0.00006 0.00004 0.00000 0.00003 -0.00003 0.00000 -0.00004 -0.00011 0.00000 -0.00008 0.00006 0.00000 0.00003 -0.00004 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00008 0.00008 0.00056 0.00038 0.00021 0.00047 0.00029 0.00012 -0.00007 -0.00004 0.00000 0.00003 0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00001 0.00002 2.67857 2.67751 2.69657 2.65837 2.67873 2.75210 2.68013 2.86575 2.66577 2.06890 2.68903 2.07264 2.60485 2.05674 2.07052 2.08949 2.08190 2.08940 2.05393 1.84142 1.91477 2.18573 2.18268 2.07277 1.85412 2.35630 1.99873 2.13817 2.14628 2.05658 2.11501 2.11159 2.13393 2.06870 2.08056 1.86550 2.21831 2.19937 2.12167 2.08684 2.07468 1.93741 1.94242 1.93741 1.88585 1.87194 1.88618 1.94896 2.00627 2.32795 0.00002 -3.14155 0.00000 3.14158 -3.14158 -0.00002 -0.00002 3.14154 3.14152 -0.00026 -0.00004 3.14137 0.00004 3.14158 -3.14151 0.00003 0.00002 -3.14157 3.14157 -0.00002 0.00007 -3.14148 -3.14134 0.00030 -2.09552 0.00570 2.10733 1.04588 -3.13609 -1.03446 0.00000 3.14152 -3.14154 -0.00002 -0.00006 -3.14158 3.14149 -0.00003 -0.00001 3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000120 0.002898 0.000684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.387061e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 2 10 3 4 5 7 6 9 8 11 8 12 10 13 14 15 16 17 18 1.4173 1.4165 1.4276 1.4068 1.4174 1.4569 1.4183 1.5166 1.4108 1.0948 1.4229 1.0969 1.3781 1.0884 1.0958 1.1058 1.1018 1.1058 1.087 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 1 1 3 2 2 5 2 2 6 3 3 8 4 4 8 3 3 10 5 5 6 4 4 4 15 15 16 1 1 7 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 3 4 4 5 7 7 6 9 9 8 11 11 8 12 12 10 13 13 6 14 14 15 16 17 16 17 17 7 18 18 105.5865 109.6586 125.2963 125.0451 118.7479 106.206 135.0462 114.529 122.4855 122.9854 117.8479 121.1456 121.0066 122.2631 118.5204 119.2165 106.9209 127.1276 125.9515 121.567 119.6101 118.8229 111.006 111.2558 111.0056 108.0787 107.2382 108.0973 111.628 115.0777 133.2943 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0003|-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 D33 D34 D35 D36 D37 D38 D39 D40 D41 10 10 2 2 1 1 4 4 1 1 3 3 2 2 7 7 2 2 5 5 2 2 9 9 2 2 2 6 6 6 3 3 11 11 4 4 12 12 3 3 13 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 2 2 10 10 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 10 10 10 3 4 7 18 5 7 5 7 6 9 6 9 8 11 8 11 10 13 10 13 8 12 8 12 15 16 17 15 16 17 6 14 6 14 5 14 5 14 1 18 1 0.0038 -179.9961 -0.0036 179.9972 -179.9991 -0.0027 0.0007 179.9972 179.9977 -0.0081 -0.0021 179.9921 -0.0015 179.9994 -179.9967 0.0042 0.0005 -179.9973 179.9961 -0.0017 0.0044 -179.9934 -179.9897 0.0124 -120.0961 0.3048 120.7289 59.8976 -179.7015 -59.2774 0.0038 179.9981 -179.997 -0.0027 -0.0055 -179.9999 179.9923 -0.0021 0.0019 180.0011 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,8,6,5,7,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s5s6;s4;s1s7;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.362763 0.000000 2.259151 1.391090 0.000000 2.452363 1.393755 2.460074 0.000000 3.569423 2.404261 1.405907 2.845436 0.000000 3.669020 2.372633 2.796976 1.398091 2.436597 0.000000 2.250051 2.241509 1.419756 3.591359 2.617046 4.178825 0.000000 4.096547 2.742962 2.414986 2.435895 1.401723 1.397170 3.809242 0.000000 3.006525 2.536262 3.832080 1.489240 4.334600 2.506245 4.755477 3.797525 0.000000 1.358553 2.185695 2.238188 3.538277 3.635319 4.524322 1.375733 4.564330 4.328052 0.000000 4.434153 3.399164 2.175487 3.931068 1.085737 3.417838 2.983470 2.162368 5.420152 4.226809 0.000000 4.589386 3.370005 3.884689 2.157593 3.410996 1.087967 5.264684 2.145269 2.716234 5.550236 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-0.00003 -0.09568 -0.02157 0.10570 -0.00702 0.00000 0.04376 -0.00002 0.00000 0.00000 0.00002 0.00005 -0.00001 0.18391 -0.04144 0.00465 0.32201 -0.29126 -0.32257 0.53441 0.21583 -0.04847 0.56220 0.51637 0.04255 0.00811 0.47640 -0.43243 0.00148 1.30976 0.00053 -0.05710 -0.54903 -0.00022 2.27619 0.04479 0.34651 -0.05937 -1.32146 -0.01257 0.85593 0.17153 0.00442 -0.37283 -0.72549 0.81312 0.47044 -0.05446 1.58382 0.00481 1.15850 0.01184 1.51472 1.09024 1.54200 -0.85556 -0.31786 -0.78168 0.88571 -0.07286 0.00068 0.71890 -0.40944 -0.16143 -0.22058 0.19148 0.82084 0.47013 -0.64896 -1.49739 0.00774 -0.89601 2.29701 1.31201 2.10906 0.86925 0.07299 0.16733 2.65727 0.41737 -1.07009 -0.09463 -0.04815 -0.02899 0.05271 -0.01830 -0.02462 0.02858 0.04286 -0.02592 -0.07142 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 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 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 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 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 1.13224 0.85939 0.95136 0.86318 1.01141 1.22848 1.23675 0.13051 0.33883 0.44460 1.17426 0.81370 0.76809 0.33015 0.87518 0.86459 0.86900 0.00198 0.10536 0.20731 1.17424 0.81392 0.75792 0.36812 0.92482 0.93091 0.81153 -0.12787 -0.15492 0.22256 1.17431 0.81398 0.75677 0.34325 0.91354 0.92480 0.78084 -0.16578 -0.11857 0.21410 1.17434 0.81409 0.74837 0.54554 0.91540 0.93706 0.77887 0.09377 0.17227 0.24902 1.17434 0.81406 0.75055 0.53147 0.93604 0.91975 0.78257 0.17868 0.01037 0.24973 1.17427 0.81413 0.74640 0.51159 0.91914 0.92670 0.81895 0.08675 0.13347 0.26416 1.17437 0.81414 0.75489 0.50094 0.92735 0.93276 0.76575 0.05175 0.05776 0.24913 1.17413 0.81431 0.72409 0.71609 0.94121 0.88749 0.93227 0.24540 0.15701 0.21847 1.17440 0.81409 0.77561 0.44700 0.83368 0.89474 0.84127 0.08532 0.08353 0.23339 0.51976 0.23259 0.51943 0.24210 0.51408 0.22005 0.52024 0.25200 0.51159 0.25523 0.51248 0.23744 0.51165 0.25535 0.51468 0.22227 -0.1236 0.2568 0.0024 0.2850 -48.6353 -54.0752 -62.0420 -1.3726 0.0021 0.0007 6.2822 0.8423 -7.1245 -1.3726 0.0021 0.0007 -18.3306 16.6803 0.0048 -0.9116 -0.5100 0.0003 -1.4236 -3.2326 0.0009 -0.0007 -832.6656 -659.6706 -73.4228 35.0979 -0.0531 12.5302 0.0454 0.0223 -0.0272 -245.2730 -185.8073 -134.7877 0.0226 0.0083 0.3052 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,8,6,5,7,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s5s6;s4;s1s7;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.417314 0.000000 2.325558 1.427607 0.000000 2.508431 1.406849 2.514725 0.000000 3.651126 2.448128 1.417358 2.918551 0.000000 3.729611 2.376441 2.818037 1.418283 2.473201 0.000000 2.311911 2.306844 1.456889 3.672459 2.655944 4.235824 0.000000 4.168283 2.762979 2.422235 2.488141 1.410757 1.422934 3.852167 0.000000 3.042818 2.563471 3.904104 1.516645 4.435104 2.579514 4.842288 3.892177 0.000000 1.416532 2.257041 2.278282 3.623515 3.683401 4.591863 1.378149 4.618849 4.414891 0.000000 4.519214 3.452606 2.193808 4.013348 1.094843 3.467325 3.016045 2.186374 5.529931 4.266607 0.000000 4.652605 3.378655 3.914685 2.168047 3.454866 1.096926 5.330583 2.179845 2.784860 5.627387 4.358160 0.000000 3.358329 3.364963 2.285013 4.693212 3.119724 5.096245 1.088384 4.473529 5.917350 2.201164 3.096228 6.190765 0.000000 5.263832 3.858328 3.420555 3.463742 2.172214 2.174584 4.795824 1.095759 4.753386 5.666840 2.516199 2.486626 5.284054 0.000000 3.800738 3.290046 4.548787 2.173824 4.944635 2.908506 5.534956 4.254500 1.105842 5.144365 6.019169 2.854493 6.591160 4.998766 0.000000 2.593863 2.676465 4.103964 2.173882 4.934160 3.484172 4.734485 4.662018 1.101793 4.008937 6.010341 3.847438 5.821470 5.618666 1.786907 0.000000 3.807085 3.293553 4.551517 2.173786 4.944799 2.904535 5.539664 4.251910 1.105798 5.150696 6.019338 2.847065 6.595763 4.994719 1.780572 1.787081 0.000000 2.119792 3.258889 3.356275 4.561875 4.749978 5.626612 2.266183 5.705328 5.142538 1.087039 5.264656 6.635874 2.764033 6.753550 5.858940 4.545013 5.866223 0.000000 2.0880812 1.4935662 0.8755613 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= 116 116 116 116 116 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= 2846 LenP2D= 10510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.04D-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= 116 116 116 116 116 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -422.234607239086 -422.270448560005 -0.035841320919 -422.356341174777 -0.085892614772 -422.109908835601 0.246432339175 -422.378328325107 -0.268419489506 -422.402240261187 -0.023911936079 -422.402534552621 -0.000294291435 -422.402541712111 -0.000007159490 -422.402543898430 -0.000002186319 -422.402553837276 -0.000009938846 -422.402553828668 0.000000008608 -422.402553925731 -0.000000097063 -422.402553960478 -0.000000034747 -422.402553966020 -0.000000005542 -422.402553966115 -0.000000000095 -422.402553966123 -0.000000000009 -422.402553966123 0.000000000000 -422.402553966 17 4.210181419374e+02 -1.961385542877e+03 6.289944666593e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24062796. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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. -4.86152811e-02 1.01019336e-01 9.27902104e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005026184 -0.047349450 -0.000009899 0.033860258 -0.003657556 -0.000010429 0.008926897 0.022250012 -0.000028439 0.003644294 -0.006299588 0.000056799 0.001440174 0.009941150 0.000025014 0.006830464 -0.002518079 0.000021024 -0.025749942 0.007001209 0.000015346 -0.004673586 0.015733008 -0.000041430 -0.003103530 -0.009968803 -0.000072793 -0.031327450 0.014975256 0.000005309 -0.002373215 0.006059891 0.000004494 0.005031753 -0.003519085 -0.000009559 -0.003438854 0.003594127 -0.000000249 0.003827590 0.004404157 -0.000001793 0.005269691 -0.003147693 0.003916005 -0.003736259 -0.003713884 0.000017495 0.005358985 -0.003118267 -0.003884876 -0.004813454 -0.000666405 -0.000002019 0.047349450 0.011223024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -422.411637839818 -422.411658002409 -0.000020162591 -422.411608734403 0.000049268006 -422.411687216264 -0.000078481861 -422.411689520012 -0.000002303748 -422.411689582478 -0.000000062466 -422.411689590639 -0.000000008161 -422.411689591247 -0.000000000608 -422.411689591319 -0.000000000071 -422.411689591333 -0.000000000014 -422.411689591335 -0.000000000002 -422.411689591 11 4.202935244681e+02 -1.943436757643e+03 6.205167732402e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24061588. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.823057 -9.959362 -9.955605 -9.921397 -9.916801 -9.911094 -9.907251 -9.904237 -9.903589 -9.892164 -1.009440 -0.780292 -0.732967 -0.688228 -0.667580 -0.621786 -0.564119 -0.540105 -0.518227 -0.458014 -0.442533 -0.426276 -0.397557 -0.391115 -0.376929 -0.364738 -0.361207 -0.343004 -0.332648 -0.312554 -0.303403 -0.295550 -0.256204 -0.212731 -0.196130 -0.053232 -0.023114 0.008459 0.066913 0.093613 0.108770 0.114726 0.117863 0.127851 0.137054 0.148577 0.153335 0.160684 0.184064 0.189966 0.202802 0.214928 0.236058 0.246442 0.248000 0.274392 0.275407 0.287531 0.302704 0.322594 0.333805 0.338195 0.347085 0.353530 0.363270 0.374825 0.376543 0.384205 0.387131 0.408546 0.419326 0.426603 0.435823 0.441873 0.472170 0.498628 0.532872 0.546162 0.599698 0.617326 0.629238 0.632885 0.665504 0.699147 0.736445 0.757020 0.795046 0.821938 0.855910 0.915170 0.930968 0.941049 0.974962 1.005581 1.026003 1.068564 1.104292 1.123985 1.139950 1.149489 1.202123 1.230115 1.266630 1.338704 1.429041 1.753597 22.281521 22.457156 22.545714 22.569216 22.629971 22.635263 22.689513 22.711723 22.787285 41.524546 29.116033 15.956578 15.952889 15.955628 15.953519 15.954618 15.955497 15.956319 15.955616 15.956115 2.484475 1.581921 1.659266 1.648621 1.742934 1.512107 1.571496 1.541985 1.502000 1.312322 1.641588 1.211901 1.312960 1.303195 1.375812 1.083087 1.423126 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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 1.13239 0.85927 0.95643 0.89558 0.98439 1.19226 1.24023 0.17077 0.35243 0.45940 1.17439 0.81374 0.76542 0.40284 0.85664 0.84289 0.85265 -0.01586 0.09387 0.21742 1.17433 0.81398 0.75568 0.41312 0.90691 0.91431 0.80310 -0.12107 -0.16430 0.22919 1.17437 0.81402 0.75529 0.38223 0.90116 0.91381 0.77609 -0.17185 -0.12370 0.21793 1.17437 0.81411 0.74859 0.55832 0.91038 0.93138 0.77452 0.09250 0.16169 0.25094 1.17439 0.81410 0.74995 0.55431 0.92892 0.90620 0.77517 0.17904 0.01161 0.25482 1.17432 0.81416 0.74739 0.51780 0.90631 0.92247 0.81055 0.08751 0.12348 0.26675 1.17441 0.81418 0.75446 0.51230 0.92089 0.92095 0.76390 0.04764 0.06264 0.25291 1.17418 0.81434 0.72241 0.72894 0.93783 0.87212 0.92648 0.24938 0.15724 0.21986 1.17449 0.81411 0.77598 0.46389 0.81951 0.87992 0.83189 0.08520 0.07645 0.24033 0.51507 0.24029 0.51527 0.25355 0.51018 0.22847 0.51604 0.26150 0.50723 0.26109 0.50897 0.23740 0.50727 0.26126 0.51086 0.22893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C H H H H H H H H -0.243143 -0.003991 0.274757 0.360651 -0.416798 -0.348502 -0.370747 -0.224289 -0.802775 -0.161777 0.244641 0.231177 0.261347 0.222458 0.231682 0.253634 0.231470 0.260204 0.00000 -3.41639986e-02 1.81383814e-01 2.32784197e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0868 0.4610 0.0006 0.4691 -48.0554 -53.7617 -62.6720 -1.9688 0.0012 -0.0020 6.7744 1.0680 -7.8423 -1.9688 0.0012 -0.0020 -20.5206 17.1014 -0.0283 0.2100 -0.4818 -0.0226 -1.4196 -3.2474 -0.0132 -0.0067 -846.0467 -683.6706 -74.7572 35.4744 -0.0622 10.7929 0.0359 0.0281 -0.0046 -251.9116 -191.6590 -140.8060 0.0212 0.0223 0.6973 0 -422.4116896 3.957E-9 2.128E-4 5.036569,0.7940034,-5.8305725,-1.4637543,0.0009028,-0.0014513 C01 [X(C9H8O1)] -0.034164 0.1813838 0.0002328 @ 0.000186987 -0.000481700 -0.000004316 -0.000385436 0.000752614 0.000009329 -0.000224538 -0.000844248 -0.000003260 -0.000129482 -0.000192954 -0.000006556 0.000004011 0.000224078 0.000005812 0.000031210 -0.000170353 -0.000001425 0.000331324 0.000477951 -0.000001863 0.000097179 0.000014435 -0.000002176 0.000095197 0.000157386 0.000003438 -0.000093920 0.000111875 0.000001979 0.000083249 0.000010214 -0.000000687 -0.000081735 0.000042812 -0.000000461 0.000090955 0.000070329 0.000000295 -0.000136380 0.000050560 -0.000000205 -0.000098540 -0.000002598 -0.000037161 0.000102017 -0.000042838 -0.000002695 -0.000094006 -0.000002117 0.000039432 0.000221907 -0.000175446 0.000000521 124.09570000000001 AuxInfo=1/0/N:9,8,6,5,7,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s5s6;s4;s1s7;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033105 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H8O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,8,6,5,7,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s5s6;s4;s1s7;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20914.inp" -scrdir="/scratch/" chk=000033105-Freq.chk nprocshared=8 mem=31GB #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 000033105 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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| 0.000921 0.000229 0.012949 0.003504 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.352687e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 480.2147618925 116 272 116 35 35 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 0 124.09570000000001 AuxInfo=1/0/N:9,8,6,5,7,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s5s6;s4;s1s7;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.417314 0.000000 2.325558 1.427607 0.000000 2.508431 1.406848 2.514725 0.000000 3.651126 2.448128 1.417359 2.918550 0.000000 3.729611 2.376441 2.818037 1.418282 2.473201 0.000000 2.311911 2.306844 1.456888 3.672459 2.655944 4.235824 0.000000 4.168284 2.762979 2.422236 2.488141 1.410757 1.422934 3.852167 0.000000 3.042818 2.563471 3.904104 1.516645 4.435104 2.579513 4.842287 3.892177 0.000000 1.416532 2.257041 2.278281 3.623515 3.683401 4.591862 1.378148 4.618849 4.414891 0.000000 4.519214 3.452607 2.193809 4.013348 1.094843 3.467326 3.016046 2.186374 5.529931 4.266607 0.000000 4.652606 3.378655 3.914686 2.168047 3.454865 1.096926 5.330583 2.179845 2.784860 5.627387 4.358160 0.000000 3.358329 3.364963 2.285013 4.693212 3.119725 5.096246 1.088385 4.473529 5.917350 2.201164 3.096229 6.190765 0.000000 5.263833 3.858328 3.420556 3.463742 2.172214 2.174584 4.795825 1.095759 4.753386 5.666840 2.516199 2.486626 5.284055 0.000000 3.800739 3.290046 4.548787 2.173825 4.944635 2.908506 5.534956 4.254501 1.105842 5.144365 6.019170 2.854494 6.591161 4.998767 0.000000 2.593863 2.676465 4.103964 2.173883 4.934160 3.484172 4.734485 4.662019 1.101794 4.008937 6.010342 3.847438 5.821470 5.618666 1.786908 0.000000 3.807085 3.293552 4.551517 2.173786 4.944798 2.904534 5.539664 4.251910 1.105798 5.150696 6.019338 2.847065 6.595763 4.994719 1.780572 1.787082 0.000000 2.119792 3.258890 3.356275 4.561876 4.749978 5.626613 2.266183 5.705329 5.142538 1.087040 5.264657 6.635875 2.764034 6.753551 5.858940 4.545013 5.866223 0.000000 C9H8O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:9,8,6,5,7,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:18OC3C3C3C3C3C3C3CC3HHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s5s6;s4;s1s7;s5;s6;s7;s8;s9;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;; 2.0880813 1.4935661 0.8755612 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= 2846 LenP2D= 10510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 6.04D-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= 116 116 116 116 116 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -422.260627812965 -422.289974796845 -0.029346983879 -422.365164918779 -0.075190121934 -422.161053796006 0.204111122773 -422.393254963311 -0.232201167305 -422.411174503458 -0.017919540147 -422.411587305018 -0.000412801560 -422.411602739448 -0.000015434430 -422.411604220426 -0.000001480978 -422.411702531536 -0.000098311110 -422.411702484340 0.000000047196 -422.411702641902 -0.000000157562 -422.411702677419 -0.000000035517 -422.411702686744 -0.000000009325 -422.411702687213 -0.000000000469 -422.411702687229 -0.000000000016 -422.411702687239 -0.000000000011 -422.411702687 17 4.202935846600e+02 -1.943436935030e+03 6.205168857904e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24062012. IVT= 60770 IEndB= 60770 NGot= 4160749568 MDV= 4137660508 LenX= 4137660508 LenY= 4137646611 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= 4160749268 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24057604. 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= 4.97D-15 1.75D-09 XBig12= 2.78D+02 1.09D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 4.97D-15 1.75D-09 XBig12= 8.72D+01 1.56D+00. 54 vectors produced by pass 2 Test12= 4.97D-15 1.75D-09 XBig12= 6.08D-01 1.08D-01. 54 vectors produced by pass 3 Test12= 4.97D-15 1.75D-09 XBig12= 1.31D-04 1.48D-03. 37 vectors produced by pass 4 Test12= 4.97D-15 1.75D-09 XBig12= 2.36D-08 2.26D-05. 7 vectors produced by pass 5 Test12= 4.97D-15 1.75D-09 XBig12= 3.36D-12 2.92D-07. 2 vectors produced by pass 6 Test12= 4.97D-15 1.75D-09 XBig12= 8.88D-16 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 262 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.899 4.567 110.215 0.001 -0.014 44.661 250.921 20.731 239.605 0.001 -0.033 66.289 (Enter /mnt/data/applications/G09/g09/l716.exe) PT328.400S Tue May 2 22:26:42 2017 -18.82306 -9.95937 -9.95560 -9.92139 -9.91680 -9.91110 -9.90724 -9.90423 -9.90358 -9.89216 -1.00944 -0.78029 -0.73297 -0.68822 -0.66758 -0.62178 -0.56412 -0.54010 -0.51823 -0.45801 -0.44253 -0.42628 -0.39756 -0.39111 -0.37693 -0.36474 -0.36120 -0.34300 -0.33265 -0.31255 -0.30339 -0.29555 -0.25621 -0.21273 -0.19613 -0.05323 -0.02311 0.00846 0.06692 0.09363 0.10877 0.11473 0.11786 0.12785 0.13705 0.14859 0.15334 0.16069 0.18407 0.19000 0.20280 0.21492 0.23607 0.24644 0.24804 0.27437 0.27543 0.28755 0.30276 0.32259 0.33382 0.33821 0.34708 0.35354 0.36325 0.37481 0.37658 0.38419 0.38718 0.40851 0.41934 0.42661 0.43582 0.44190 0.47216 0.49863 0.53284 0.54616 0.59970 0.61734 0.62922 0.63290 0.66550 0.69913 0.73643 0.75702 0.79501 0.82193 0.85593 0.91516 0.93097 0.94107 0.97494 1.00560 1.02600 1.06858 1.10427 1.12397 1.13992 1.14948 1.20211 1.23013 1.26663 1.33870 1.42905 1.75357 22.28153 22.45715 22.54572 22.56922 22.62999 22.63527 22.68952 22.71173 22.78729 41.52454 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O C C C C C C C C C H H H H H H H H -0.243138 -0.004192 0.274888 0.360673 -0.416708 -0.348490 -0.370716 -0.224270 -0.802792 -0.161848 0.244609 0.231178 0.261345 0.222454 0.231676 0.253637 0.231464 0.260227 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.243138 -0.004192 0.274888 0.360673 -0.172099 -0.117312 -0.109371 -0.001816 -0.086014 0.098379 0.00000 -5.31087665e-02 1.76826340e-01 2.33722460e-04 1.27899265e+02 4.56713252e+00 1.10214821e+02 1.39121578e-03 -1.42544521e-02 4.46609631e+01 -54.1436 -0.0009 -0.0008 -0.0006 5.8898 11.4754 15.1922 168.4156 210.3872 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 -53.6804 168.4120 210.3867 243.2034 272.2623 447.4974 489.3418 497.1677 563.1727 584.8584 591.4671 646.2975 740.1446 757.6983 795.3320 816.6951 854.0804 865.4891 896.6033 961.0071 969.3032 993.4565 1038.2579 1043.8050 1076.9049 1111.9007 1147.0687 1182.7013 1243.4010 1270.8255 1327.0720 1395.0326 1404.1644 1415.1363 1467.5839 1478.1374 1478.8057 1530.4526 1604.9201 1630.0685 2984.0966 3060.8785 3103.4462 3122.8192 3140.2326 3161.5169 3219.8769 3261.4283 1.0268 3.6156 4.0746 3.0775 3.7901 3.6359 6.1809 3.4179 3.8751 5.6557 3.4831 5.5440 2.0437 1.3708 1.6984 5.5362 6.3789 1.3388 1.3931 1.9694 1.3221 2.8906 2.8900 1.5004 1.6943 1.4475 2.6200 1.3714 1.6732 1.9174 2.7190 1.4665 1.9568 5.8630 1.8130 1.0501 1.5298 4.7280 7.0759 7.8457 1.0378 1.0978 1.0984 1.0871 1.0912 1.0989 1.0923 1.1072 0.0017 0.0604 0.1063 0.1072 0.1655 0.4290 0.8720 0.4977 0.7241 1.1398 0.7179 1.3644 0.6596 0.4637 0.6330 2.1756 2.7415 0.5909 0.6598 1.0716 0.7319 1.6809 1.8355 0.9632 1.1577 1.0544 2.0311 1.1302 1.5241 1.8245 2.8213 1.6816 2.2732 6.9178 2.3007 1.3518 1.9711 6.5249 10.7384 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