Gaussian 09 GINC-KIMIK2065 CBGUSER 000013036 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 132.1177 0 1 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s4;s1;s10;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27236.inp" -scrdir="/scratch/" chk=000013036.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013036 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 2 3 10 5 7 6 8 5 6 9 12 13 14 15 16 17 18 19 20 21 22 11 23 24 25 1.3949 1.395 1.4599 1.395 1.4955 1.3949 1.4955 1.3947 1.3948 1.4915 1.0875 1.0875 1.0952 1.0949 1.0957 1.0951 1.0958 1.0949 1.0953 1.0953 1.0945 1.3458 1.0874 1.0845 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 5 1 1 6 5 5 6 2 2 4 3 3 4 2 2 2 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 1 1 11 10 10 24 1 1 1 2 2 2 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 9 9 10 10 10 11 11 11 3 10 10 5 7 7 6 8 8 6 9 9 4 12 12 4 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 24 25 25 119.9942 120.0019 120.0038 120.004 121.613 118.383 119.9935 121.6251 118.3813 120.0043 119.9958 119.9999 119.9984 120.334 119.6674 120.0055 120.3329 119.6613 110.7754 110.5541 111.8006 109.4985 106.8458 107.2268 110.8106 111.7781 110.5486 106.8007 109.5108 107.2513 111.1624 111.1667 110.0706 106.9588 108.6916 108.688 126.1568 115.174 118.6692 120.353 121.4573 118.1897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 10 10 2 2 10 10 2 2 3 3 1 1 7 7 1 1 1 5 5 5 1 1 8 8 1 1 1 6 6 6 6 6 9 9 5 5 9 9 5 5 5 6 6 6 1 1 23 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 2 2 2 2 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 11 11 11 11 5 7 5 7 6 8 6 8 11 23 11 23 4 12 4 12 14 15 16 14 15 16 4 13 4 13 17 18 19 17 18 19 2 12 2 12 3 13 3 13 20 21 22 20 21 22 24 25 24 25 -0.0004 179.9935 -179.9924 0.0016 -0.009 179.9391 179.9829 -0.069 -91.0932 88.814 88.9149 -91.1779 0.0043 -179.8357 -179.9899 0.1701 -56.4436 65.1247 -175.4933 123.5504 -114.8813 4.5008 0.0146 179.8201 -179.9351 -0.1297 55.7175 174.7191 -65.8864 -124.3336 -5.332 114.0625 0.0013 179.8424 179.9991 -0.1598 -0.0108 -179.8176 179.9915 0.1847 -149.5057 -30.4735 90.0095 30.492 149.5242 -89.9928 179.9506 -0.038 0.0463 -179.9422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4309 LenP2D= 15154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.67D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00151 0.00541 0.00801 0.00877 0.01521 0.01637 0.01648 0.01955 0.02121 0.02135 0.02159 0.02202 0.02275 0.02333 0.02803 0.03076 0.06716 0.07103 0.07139 0.07240 0.07282 0.07317 0.12639 0.14413 0.15519 0.15984 0.15996 0.15999 0.16000 0.16005 0.16015 0.16038 0.16131 0.16168 0.16251 0.16375 0.19276 0.23215 0.23746 0.24557 0.24982 0.25038 0.27872 0.32763 0.33089 0.33212 0.34126 0.34177 0.34190 0.34204 0.34238 0.34254 0.34309 0.34315 0.34782 0.34982 0.35106 0.35431 0.35732 0.36696 0.38031 0.40479 0.43283 0.45601 0.46428 0.48710 0.49413 0.56078 0.58557 RFO step: Lambda=-1.95282572D-07. 1 2 3 0.00116295 0.00000110 0.00000000 0.00000103 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2.71841 2.71321 2.80173 2.66852 2.87703 2.67727 2.87231 2.67497 2.67102 2.86959 2.07403 2.07469 2.09334 2.08908 2.08441 2.08718 2.08580 2.09260 2.08690 2.08712 2.09350 2.57831 2.07798 2.07134 2.06548 2.07048 2.04996 2.16217 2.09448 2.11991 2.06872 2.08178 2.14903 2.05198 2.05347 2.11455 2.11511 2.12731 2.07569 2.08019 2.13851 2.06818 2.07649 1.95459 1.95362 1.92956 1.86764 1.87226 1.88230 1.95370 1.92657 1.95071 1.89351 1.86705 1.86887 1.94666 1.94735 1.93787 1.88632 1.87127 1.87077 2.26504 1.99653 2.02127 2.09821 2.15498 2.02948 -0.02329 3.13176 -3.12992 0.02513 0.01109 -3.09933 3.11530 0.00489 -2.64834 0.46327 0.53022 -2.64135 0.01289 -3.13099 3.14141 -0.00247 -1.14301 0.95448 3.05337 2.01185 -2.17384 -0.07496 0.01223 -3.12523 3.12437 -0.01309 0.67271 2.78383 -1.42137 -2.43820 -0.32709 1.75091 0.00993 -3.12937 -3.12108 0.02281 -0.02271 3.11473 3.10829 -0.03746 -2.64847 -0.53692 1.54881 0.50408 2.61563 -1.58183 3.13451 0.02876 0.02324 -3.08251 0.00001 0.00004 0.00007 -0.00005 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 0.00009 0.00002 0.00007 -0.00001 0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00005 -0.00004 0.00006 0.00003 0.00001 0.00000 -0.00005 -0.00005 0.00003 0.00003 0.00002 0.00001 -0.00009 0.00004 0.00005 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00010 0.00006 0.00016 -0.00019 -0.00005 -0.00004 0.00011 -0.00002 -0.00004 -0.00005 0.00009 0.00010 0.00003 0.00003 0.00026 0.00005 0.00024 0.00000 0.00013 0.00013 0.00004 -0.00002 0.00004 -0.00006 0.00007 0.00000 0.00015 -0.00017 0.00003 -0.00004 0.00001 -0.00010 0.00031 -0.00022 0.00003 0.00002 -0.00005 -0.00003 -0.00011 0.00014 0.00006 -0.00003 -0.00002 -0.00003 0.00009 -0.00021 0.00012 -0.00002 0.00006 -0.00020 -0.00041 0.00041 0.00014 0.00009 -0.00001 -0.00030 -0.00027 0.00013 0.00014 0.00017 0.00015 -0.00051 0.00008 0.00043 0.00023 -0.00059 0.00033 -0.00025 -0.00015 0.00028 0.00038 0.00034 0.00088 -0.00022 0.00032 -0.00150 -0.00167 -0.00094 -0.00112 0.00017 0.00020 0.00007 0.00010 -0.00059 -0.00039 -0.00040 -0.00049 -0.00030 -0.00031 -0.00035 -0.00026 -0.00085 -0.00076 -0.00155 -0.00179 -0.00181 -0.00102 -0.00126 -0.00128 -0.00017 -0.00020 -0.00025 -0.00028 0.00026 0.00016 0.00034 0.00025 -0.00036 -0.00057 -0.00046 -0.00044 -0.00065 -0.00055 -0.00016 0.00067 0.00003 0.00085 -0.00005 0.00007 0.00007 0.00002 0.00005 0.00002 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 0.00005 -0.00007 0.00000 -0.00004 -0.00001 -0.00006 0.00008 0.00001 0.00001 -0.00001 -0.00002 0.00008 -0.00006 -0.00007 0.00002 0.00005 0.00005 -0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00013 0.00011 0.00000 0.00010 0.00001 -0.00010 -0.00013 -0.00002 0.00010 -0.00007 0.00006 0.00007 -0.00006 -0.00008 0.00014 -0.00002 0.00004 -0.00001 -0.00007 0.00009 -0.00001 -0.00009 -0.00001 0.00012 -0.00003 -0.00004 -0.00048 -0.00048 0.00018 0.00002 0.00066 0.00050 0.00016 0.00046 -0.00031 -0.00001 -0.00016 -0.00003 -0.00016 -0.00002 -0.00006 0.00006 0.00001 -0.00006 0.00005 0.00000 -0.00015 -0.00040 0.00001 -0.00024 -0.00074 -0.00093 -0.00080 -0.00090 -0.00109 -0.00096 0.00019 0.00006 0.00008 -0.00005 -0.00004 0.00021 0.00007 0.00033 -0.00072 -0.00084 -0.00082 -0.00084 -0.00096 -0.00093 0.00050 -0.00006 0.00019 -0.00036 0.00005 0.00013 0.00023 -0.00017 0.00000 -0.00002 0.00013 0.00000 -0.00002 -0.00002 0.00009 0.00010 -0.00001 -0.00001 0.00027 0.00003 0.00024 -0.00001 0.00011 0.00013 -0.00001 0.00003 -0.00003 -0.00005 0.00003 -0.00001 0.00009 -0.00009 0.00004 -0.00004 -0.00001 -0.00012 0.00039 -0.00028 -0.00003 0.00004 0.00000 0.00002 -0.00015 0.00014 0.00010 -0.00008 -0.00002 -0.00016 0.00020 -0.00021 0.00022 0.00000 -0.00004 -0.00034 -0.00042 0.00050 0.00007 0.00016 0.00006 -0.00037 -0.00035 0.00027 0.00013 0.00021 0.00014 -0.00058 0.00017 0.00042 0.00014 -0.00060 0.00046 -0.00028 -0.00019 -0.00020 -0.00011 0.00052 0.00090 0.00043 0.00081 -0.00133 -0.00121 -0.00125 -0.00113 0.00001 0.00017 -0.00008 0.00008 -0.00065 -0.00034 -0.00040 -0.00056 -0.00025 -0.00030 -0.00050 -0.00065 -0.00085 -0.00100 -0.00229 -0.00272 -0.00261 -0.00192 -0.00235 -0.00224 0.00003 -0.00014 -0.00017 -0.00033 0.00022 0.00038 0.00042 0.00057 -0.00108 -0.00142 -0.00128 -0.00128 -0.00161 -0.00148 0.00034 0.00062 0.00022 0.00049 2.71846 2.71334 2.80196 2.66835 2.87703 2.67725 2.87243 2.67497 2.67100 2.86957 2.07412 2.07479 2.09333 2.08907 2.08468 2.08721 2.08604 2.09259 2.08700 2.08725 2.09349 2.57834 2.07795 2.07128 2.06550 2.07047 2.05006 2.16208 2.09452 2.11988 2.06871 2.08166 2.14942 2.05170 2.05344 2.11459 2.11511 2.12732 2.07553 2.08033 2.13861 2.06810 2.07647 1.95443 1.95382 1.92935 1.86786 1.87226 1.88226 1.95336 1.92614 1.95121 1.89358 1.86720 1.86892 1.94629 1.94700 1.93815 1.88645 1.87148 1.87091 2.26446 1.99670 2.02169 2.09835 2.15438 2.02993 -0.02358 3.13157 -3.13012 0.02503 0.01160 -3.09843 3.11573 0.00570 -2.64968 0.46206 0.52897 -2.64247 0.01290 -3.13082 3.14133 -0.00239 -1.14366 0.95415 3.05297 2.01129 -2.17409 -0.07526 0.01173 -3.12588 3.12352 -0.01409 0.67042 2.78110 -1.42398 -2.44012 -0.32944 1.74867 0.00995 -3.12951 -3.12125 0.02248 -0.02249 3.11510 3.10871 -0.03689 -2.64955 -0.53834 1.54752 0.50280 2.61401 -1.58331 3.13485 0.02938 0.02346 -3.08201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000026 0.005466 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.546135e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 2 3 10 5 7 6 8 5 6 9 12 13 14 15 16 17 18 19 20 21 22 11 23 24 25 1.4385 1.4358 1.4826 1.4121 1.5225 1.4167 1.52 1.4155 1.4134 1.5185 1.0975 1.0979 1.1077 1.1055 1.103 1.1045 1.1038 1.1074 1.1043 1.1045 1.1078 1.3644 1.0996 1.0961 1.093 -DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 1 5 1 1 6 5 5 6 2 2 4 3 3 4 2 2 2 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 1 1 11 10 10 24 1 1 1 2 2 2 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 9 9 10 10 10 11 11 11 3 10 10 5 7 7 6 8 8 6 9 9 4 12 12 4 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 11 23 23 24 25 25 118.6297 117.4543 123.8831 120.0046 121.4621 118.5289 119.2772 123.1301 117.5698 117.6554 121.1548 121.1869 121.8858 118.9281 119.1861 122.5274 118.4978 118.9744 111.9896 111.9342 110.5555 107.008 107.2726 107.848 111.9386 110.3842 111.7673 108.4903 106.9739 107.0782 111.5353 111.5749 111.032 108.0783 107.2159 107.1872 129.777 114.3927 115.8102 120.2186 123.4713 116.2805 -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 = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3 3 10 10 2 2 10 10 2 2 3 3 1 1 7 7 1 1 1 5 5 5 1 1 8 8 1 1 1 6 6 6 6 6 9 9 5 5 9 9 5 5 5 6 6 6 1 1 23 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 2 2 2 2 3 3 3 3 10 10 10 10 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 8 8 5 5 5 5 6 6 6 6 9 9 9 9 9 9 11 11 11 5 7 5 7 6 8 6 8 11 23 11 23 4 12 4 12 14 15 16 14 15 16 4 13 4 13 17 18 19 17 18 19 2 12 2 12 3 13 3 13 20 21 22 20 21 22 24 25 24 -1.3347 179.4364 -179.3312 1.44 0.6352 -177.5784 178.4935 0.2799 -151.7389 26.5437 30.3795 -151.338 0.7383 -179.3928 179.9897 -0.1415 -65.4897 54.6879 174.9451 115.2703 -124.552 -4.2948 0.7007 -179.0623 179.0131 -0.7498 38.5435 159.5016 -81.4383 -139.6987 -18.7406 100.3195 0.5688 -179.2998 -178.8247 1.3067 -1.3013 178.4606 178.092 -2.1461 -151.7463 -30.7635 88.7401 28.8817 149.8645 -90.6319 179.5941 1.648 1.3316 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 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0.00475 -0.06284 -0.04660 -0.00062 0.02607 0.05044 0.01638 0.01992 0.00297 0.10856 -0.00611 0.00165 -0.01050 0.00267 0.02772 0.00103 -0.00370 0.07612 0.00253 0.00108 -0.03016 -0.00716 0.01731 0.01459 -0.00677 0.13295 0.01757 -0.11054 0.02107 -0.06250 0.00082 -0.00172 -0.01060 -0.00092 -0.06314 0.03732 -0.00332 0.24895 -0.04116 -0.00689 -0.14766 0.08195 -0.19946 -0.00862 0.18135 -0.00601 -0.32494 0.08378 -0.37273 0.04286 0.00286 0.17067 -1.16878 0.01745 -0.28569 -0.25009 0.00776 -0.03245 0.00321 0.69959 0.14405 0.02110 0.00931 0.00136 0.00027 -0.00240 -0.00002 0.00241 -0.00673 -0.00029 0.00434 0.00066 -0.00110 0.00110 0.00130 0.00033 0.00155 0.00090 0.00009 0.00018 0.00033 0.00118 0.00122 -0.00360 -0.00223 -0.00001 0.01846 -0.01169 -0.02607 0.00044 0.04985 -0.00041 0.02871 0.04159 0.00183 -0.00565 0.05581 0.00025 -0.05706 0.00205 -0.04470 0.00011 0.03048 0.00046 0.11466 0.00091 0.00055 -0.01482 -0.07428 -0.00030 0.00027 -0.02069 -0.00224 -0.01595 0.00128 0.04428 0.15947 -0.06903 -0.02536 0.31993 -0.34861 -0.61222 0.00607 -0.25824 -0.31373 -0.01599 0.01870 -0.07495 -0.00744 0.49652 0.38304 1.11144 -1.03155 -0.34124 0.00253 0.30204 0.75012 0.07918 0.04982 -0.59986 -0.50698 -0.01023 0.09504 0.57296 0.20716 0.51761 0.02610 1.07831 -0.05093 0.02422 -0.51400 0.01427 -0.45406 -0.01710 -0.29101 0.26365 -0.04649 0.09527 -0.80324 0.16540 -0.37716 0.53445 -0.09391 1.68760 -1.41666 -1.76787 -1.83191 0.56306 0.01769 0.01389 0.44877 0.01311 -0.02885 0.46343 0.00118 -0.40080 -0.02680 -0.00567 1.01061 -0.03166 0.89070 0.04908 -0.41863 0.01404 0.53218 -0.14461 0.54687 0.04549 -0.00806 0.05275 2.55305 -0.05063 0.59185 1.09366 -0.01977 0.01197 -0.01735 -3.28643 -0.74458 -0.09233 0.00877 0.06092 -0.00061 -0.02294 -0.00231 -0.01723 0.07393 0.00283 -0.06426 0.00654 1 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17424 0.81379 0.75167 0.41894 0.91102 0.93130 0.81499 -0.05500 -0.02478 0.19741 1.17435 0.81383 0.75805 0.36189 0.92967 0.91280 0.76289 -0.12356 -0.16126 0.20884 1.17435 0.81383 0.75804 0.36194 0.92956 0.91291 0.76275 -0.12180 -0.16227 0.20901 1.17437 0.81397 0.76072 0.33724 0.91071 0.93555 0.75704 -0.12824 -0.28296 0.19977 1.17432 0.81393 0.74845 0.55028 0.92552 0.93039 0.79187 0.21080 0.25572 0.25976 1.17432 0.81393 0.74845 0.55024 0.92549 0.93042 0.79182 0.21006 0.25614 0.25972 1.17415 0.81426 0.72437 0.71975 0.93408 0.89071 0.92912 0.23188 0.17655 0.22994 1.17415 0.81426 0.72436 0.71988 0.93381 0.89085 0.92920 0.23107 0.17696 0.23041 1.17415 0.81428 0.72555 0.71395 0.88797 0.93839 0.92969 0.15575 0.25016 0.23348 1.17439 0.81398 0.75810 0.47302 0.92552 0.74659 0.94269 0.02674 0.23790 0.10988 1.17444 0.81420 0.75867 0.55673 0.93769 0.74930 0.93530 0.19197 0.27788 0.16627 0.52168 0.23166 0.52168 0.23165 0.51312 0.25983 0.51202 0.24675 0.51652 0.25589 0.51311 0.25928 0.51650 0.25627 0.51219 0.24645 0.51460 0.26282 0.51461 0.26282 0.51250 0.25299 0.52111 0.24474 0.51852 0.25919 0.51710 0.25086 -0.0568 -0.0037 0.0286 0.0637 -61.8541 -63.6873 -67.4720 0.0075 -1.0319 -0.0652 2.4837 0.6505 -3.1342 0.0075 -1.0319 -0.0652 1.1233 -0.0379 -0.1189 9.6298 -0.0738 0.4320 -7.1254 0.0194 1.6446 0.2005 -1517.1845 -884.7429 -132.1535 0.2266 -0.7867 0.0416 0.3131 -2.4767 -0.1854 -419.0527 -275.6701 -178.1172 -0.4391 0.9373 -0.0335 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s4;s1;s10;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438518 0.000000 1.435770 2.471844 0.000000 2.879581 2.471756 2.481632 0.000000 2.468819 1.412121 2.833017 1.415535 0.000000 2.461327 2.818034 1.416749 1.413444 2.420516 0.000000 2.583290 1.522461 3.883346 3.844978 2.523007 4.339702 0.000000 2.599454 3.893888 1.519959 3.839569 4.350528 2.512124 5.181609 0.000000 4.397833 3.863582 3.871321 1.518521 2.556122 2.554726 5.075224 5.060960 0.000000 1.482609 2.496808 2.575471 4.360324 3.800350 3.849168 2.916922 3.093338 5.878495 0.000000 2.578395 3.768272 3.213103 5.370493 5.000161 4.605625 4.180706 3.114237 6.868851 1.364384 0.000000 3.457734 2.167488 3.930532 2.173365 1.097528 3.417598 2.696624 5.447882 2.757673 4.663661 5.913198 0.000000 3.449597 3.915759 2.167204 2.169469 3.416746 1.097880 5.437350 2.671622 2.752840 4.736521 5.313079 4.326419 0.000000 2.956447 2.192708 4.286537 4.490745 3.240856 4.871866 1.107746 5.452767 5.740697 2.966005 4.231188 3.424406 5.946679 0.000000 2.884151 2.190295 4.244341 4.530631 3.293206 4.877378 1.105491 5.399484 5.796784 2.841092 3.877987 3.513405 5.959505 1.779219 0.000000 3.489350 2.171130 4.642155 4.008800 2.593914 4.814634 1.103022 6.045566 4.982230 4.004509 5.263578 2.296073 5.889440 1.780267 1.785002 0.000000 2.819963 4.201423 2.187371 4.587606 4.892037 3.359878 5.299101 1.104488 5.886997 2.847150 2.689688 5.971052 3.612477 5.358737 5.498166 6.259918 0.000000 3.475340 4.618322 2.167316 4.000244 4.803659 2.596337 6.006673 1.103755 4.975095 4.134515 4.193080 5.875475 2.306530 6.273046 6.336073 6.787305 1.792044 0.000000 3.083514 4.385565 2.187433 4.411474 4.892167 3.128357 5.595425 1.107358 5.594345 3.378456 3.058321 5.972204 3.228033 5.981174 5.612683 6.470818 1.777709 1.778317 0.000000 4.917180 4.622264 4.121052 2.180966 3.430810 2.719464 5.933575 5.067099 1.104339 6.384056 7.286271 3.755772 2.501262 6.501620 6.680712 5.934959 5.900324 4.742715 5.660452 0.000000 4.920779 4.120399 4.629632 2.181549 2.728304 3.423814 5.099627 5.915958 1.104457 6.363345 7.478839 2.523392 3.739639 5.696734 5.927119 4.804344 6.642389 5.876962 6.523339 1.787840 0.000000 4.891559 4.354338 4.367590 2.177315 3.081526 3.093705 5.504319 5.506802 1.107834 6.348064 7.252527 3.183855 3.206975 6.313947 6.076062 5.350460 6.434562 5.450653 5.846171 1.780748 1.780513 0.000000 2.180340 2.665505 3.465637 4.881647 4.058242 4.609256 2.521707 4.106146 6.372400 1.099617 2.092162 4.739947 5.568642 2.240127 2.445532 3.611049 3.752548 5.098975 4.468487 6.951160 6.691549 6.899620 0.000000 3.544003 4.596526 4.283525 6.395597 5.912392 5.678583 4.720918 4.109467 7.905281 2.137374 1.096104 6.756866 6.391493 4.606495 4.295882 5.807121 3.520852 5.152740 4.019994 8.342422 8.464017 8.301514 2.395307 0.000000 2.924799 4.243821 3.099380 5.412794 5.296500 4.454550 4.911196 2.621443 6.843086 2.168212 1.093005 6.283885 4.986344 5.112867 4.615865 5.949370 2.358981 3.658555 2.242330 7.169525 7.585557 7.138030 3.097726 1.859304 0.000000 1.6188872 0.8877393 0.5840827 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4298 LenP2D= 15023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.69D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.686613103750 -426.788189387893 -0.101576284144 -426.943934357024 -0.155744969131 -426.942367313377 0.001567043647 -426.944743601734 -0.002376288356 -426.944814511896 -0.000070910162 -426.944827614084 -0.000013102188 -426.944828691755 -0.000001077671 -426.944757842824 0.000070848931 -426.944758183776 -0.000000340951 -426.944758146041 0.000000037735 -426.944758211386 -0.000000065345 -426.944758212002 -0.000000000616 -426.944758212103 -0.000000000102 -426.944758212111 -0.000000000008 -426.944758212119 -0.000000000007 -426.944758212 16 4.253622865687e+02 -2.153692142129e+03 7.198346945539e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.23589027e-02 -1.45878577e-03 1.12427091e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002219494 0.000209759 -0.003807978 0.005846147 -0.019260348 -0.000543275 0.005614171 0.019159104 -0.000742883 0.013420653 0.000111966 0.000557966 0.002444688 0.000416080 -0.000136246 0.002527654 -0.000448403 -0.000150444 -0.001785819 -0.006660681 0.000619769 -0.001667610 0.006853874 0.000901595 0.008347623 0.000048192 0.002783855 -0.012068015 -0.000332969 0.005807886 -0.002816015 0.000066247 -0.000745861 0.002497385 -0.005417164 0.000303187 0.002471755 0.005444032 0.000344792 -0.008057585 -0.001669909 0.003008021 -0.007848995 -0.002063229 -0.002217201 0.004699999 -0.003088145 -0.000299147 -0.008149097 0.001520977 0.002873366 0.004659554 0.003078255 -0.000344824 -0.007824302 0.002097602 -0.002294477 0.003667454 0.005504358 0.000109248 0.003709960 -0.005490083 0.000106334 0.005920800 0.000032227 -0.006796867 -0.006345728 -0.000286533 0.009434051 -0.008204586 0.000012373 -0.000776579 0.001159404 0.000162416 -0.007994288 0.019260348 0.005468239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -426.957096549796 -426.957157763701 -0.000061213905 -426.957157505756 0.000000257945 -426.957165893686 -0.000008387931 -426.957165859775 0.000000033912 -426.957166069189 -0.000000209415 -426.957166141228 -0.000000072039 -426.957166144820 -0.000000003592 -426.957166144976 -0.000000000156 -426.957166145000 -0.000000000024 -426.957166145007 -0.000000000007 -426.957166145 11 4.245867862547e+02 -2.132010952679e+03 7.093715998685e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.909994 -9.908948 -9.907735 -9.905509 -9.903131 -9.890474 -9.890467 -9.890090 -9.888428 -9.888211 -9.884696 -0.778463 -0.717866 -0.702958 -0.675273 -0.628641 -0.611068 -0.605241 -0.530720 -0.510788 -0.489228 -0.439162 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22.606792 22.636148 22.645803 22.653392 22.695481 22.714827 22.728879 22.820400 15.955648 15.955532 15.955993 15.954650 15.955282 15.955301 15.954527 15.953790 15.956076 15.955835 15.955709 1.468906 1.503966 1.476859 1.529153 1.356159 1.510281 1.511724 1.466288 1.437703 1.344492 1.054746 1.186145 1.171251 1.168341 1.098988 1.010317 0.949486 1.140495 1.205317 1.143363 1.143317 1.244794 1.261145 1.125824 1.382315 1.413358 1.096919 1.176910 1.206489 1.347648 1.400923 1.430995 1.127452 1.052644 1.111052 1.382516 1.255663 1.144060 1.074216 1.010179 1.014202 0.931881 0.951589 1.098079 0.972376 1.114423 1.103209 1.174019 1.322078 1.189296 0.954993 1.226926 1.092695 1.154541 1.289687 1.276218 1.231109 1.542225 1.784643 1.368843 1.583814 1.388956 1.719587 1.402384 1.870494 1.821768 2.313019 1.828123 1.836538 1.888530 1.742756 1.762247 1.552878 1.573946 2.226410 2.550534 1.926649 1.953126 1.570197 1.927216 1.757087 1.847999 2.349244 3.214813 2.374893 2.665508 2.799880 2.047085 2.161415 2.155991 2.196041 2.452343 3.002651 3.095263 3.076618 3.131037 2.947683 2.966133 3.092718 2.688299 2.588924 2.620862 2.677491 2.619161 2.724958 2.698610 2.632408 2.991738 2.808031 2.737401 2.609277 2.687987 2.637594 2.600266 2.818965 2.905636 57.411506 57.400002 57.412512 57.411639 57.393099 57.397289 57.391888 57.402970 57.389333 57.394277 57.384779 4.245867862547D+02 PT2230.700S 2017-04-21T04:23:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C C C H H H H H H H H H H H H H H 0.066434 0.362488 0.361667 0.521840 -0.661034 -0.660575 -0.824814 -0.824940 -0.823380 -0.208811 -0.562439 0.246666 0.246676 0.227056 0.241229 0.227582 0.227607 0.227233 0.241363 0.222577 0.222571 0.234517 0.234153 0.222295 0.232038 0.00000 -9.89047 -9.89047 -9.89009 -9.88843 -9.88821 -9.88470 -0.77846 -0.71787 -0.70296 -0.67527 -0.62864 -0.61107 -0.60524 -0.53072 -0.51079 -0.48923 -0.43916 -0.42183 -0.39082 -0.37965 -0.37218 -0.36512 -0.36162 -0.35805 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -9.90999 -9.90895 -9.90774 -9.90551 -9.90313 -9.89047 -9.89047 -9.89009 -9.88843 -9.88821 -9.88470 -0.77846 -0.71787 -0.70296 -0.67527 -0.62864 -0.61107 -0.60524 -0.53072 -0.51079 -0.48923 -0.43916 -0.42183 -0.39082 -0.37965 -0.37218 -0.36512 -0.36162 -0.35805 -0.35278 -0.34740 -0.34064 -0.32193 -0.31253 -0.29325 -0.28634 -0.27842 -0.24874 -0.20583 -0.18966 -0.05537 -0.02488 0.01307 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-0.00839 -0.00511 0.00310 0.01493 0.00179 0.01672 0.00207 0.03809 -0.01370 -0.05555 0.01389 0.04893 0.03469 0.02363 0.00630 0.04626 -0.02586 -0.03196 -0.00150 -0.01274 0.00677 0.11061 0.05372 0.00703 0.01568 -0.10589 -0.00282 -0.00876 0.00456 -0.00171 -0.03307 -0.05513 -0.34596 0.30809 -0.09307 -0.12687 -0.32558 -0.14794 -0.44958 -0.03879 0.09625 -0.56781 -0.18223 -0.05342 -0.10288 0.20451 -0.51838 0.65408 0.39458 -0.19615 1.17526 0.14331 -0.19757 0.55080 0.25110 0.11158 -0.49851 0.06056 -0.14368 0.77821 0.17185 -0.80195 0.81472 0.64823 -0.12671 1.26111 -0.20036 -0.87397 -0.45562 -0.63565 0.36347 -0.41767 0.15502 -0.20026 0.10942 -0.63455 0.37545 -0.04774 0.49604 -0.01731 0.10130 2.69855 -0.00192 0.15097 -0.12077 0.40479 -0.01264 0.05084 0.48082 1.08262 0.25065 0.22130 -0.54031 -0.58600 -0.64662 -0.00216 0.36671 0.18422 -0.01458 -0.32542 0.20571 -0.46535 -0.32698 -0.39096 -0.35764 0.25033 0.56870 0.29366 -2.00822 2.04482 0.30497 -0.70863 1.00637 -1.46727 1.64549 -1.68964 -0.09830 0.01273 0.04259 -0.00266 -0.01635 0.01297 0.00390 0.04067 -0.09008 0.03196 -0.05327 1 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.17435 0.81385 0.74772 0.50932 0.89592 0.90822 0.79745 -0.06972 -0.12523 0.21179 1.17442 0.81390 0.75649 0.39530 0.91942 0.89409 0.75355 -0.09191 -0.17775 0.21524 1.17442 0.81388 0.75570 0.40663 0.91595 0.89773 0.75205 -0.08594 -0.19322 0.20873 1.17442 0.81402 0.75938 0.37298 0.89933 0.92257 0.74982 -0.12793 -0.25066 0.20017 1.17437 0.81397 0.74776 0.57287 0.91688 0.92220 0.78358 0.18685 0.23862 0.26542 1.17437 0.81396 0.74820 0.57220 0.91468 0.92388 0.78277 0.17330 0.24186 0.26516 1.17419 0.81429 0.72186 0.74119 0.92935 0.87957 0.92100 0.25961 0.18272 0.22595 1.17419 0.81428 0.72205 0.74286 0.93154 0.87899 0.92024 0.25066 0.18310 0.23283 1.17420 0.81432 0.72358 0.72948 0.87310 0.93403 0.92355 0.15508 0.25430 0.23436 1.17443 0.81401 0.75724 0.50388 0.90980 0.88921 0.79618 0.01086 0.10835 0.20108 1.17443 0.81420 0.75186 0.61343 0.93211 0.87806 0.80043 0.17352 0.19790 0.25970 0.51748 0.24857 0.51724 0.25010 0.50831 0.26577 0.50825 0.25160 0.51301 0.25331 0.50728 0.24668 0.51290 0.25717 0.50916 0.26544 0.51044 0.26552 0.51029 0.26588 0.50691 0.25866 0.51815 0.27990 0.51353 0.27911 0.51615 0.25671 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C C C H H H H H H H H H H H H H H 0.136318 0.347248 0.354079 0.485897 -0.622512 -0.610369 -0.849724 -0.850738 -0.815985 -0.165040 -0.595639 0.233958 0.232659 0.225918 0.240147 0.233679 0.246037 0.229932 0.225396 0.224037 0.223828 0.234427 0.201952 0.207353 0.227140 0.00000 1.38550020e-01 -5.29004985e-02 -7.81267693e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3522 -0.1345 -0.0199 0.3775 -61.1291 -61.1013 -70.7301 0.3297 -0.5646 -2.0447 3.1911 3.2189 -6.4099 0.3297 -0.5646 -2.0447 6.6826 0.8540 2.7407 3.1377 -0.8619 0.5778 0.3672 1.0339 1.4770 4.4500 -1589.9873 -939.7719 -114.4415 35.0103 -9.3802 33.0596 32.8749 -11.9497 33.2886 -424.6031 -308.1819 -181.7419 -1.3971 4.0307 10.1030 0 -426.9571661 5.711E-9 3.755E-5 2.3724845,2.3931459,-4.7656304,0.2451003,-0.4197419,-1.5201833 C01 [X(C11H14)] 0.13855 -0.0529005 -0.0078127 @ 0.000070845 -0.000034027 -0.000029240 0.000073733 -0.000007175 0.000046003 0.000005561 0.000029424 0.000023402 0.000020906 -0.000006373 0.000034697 -0.000050791 0.000038871 -0.000017251 -0.000041779 -0.000025360 0.000014581 -0.000096723 0.000052933 -0.000001989 -0.000049602 0.000000778 -0.000089945 0.000012034 0.000006076 -0.000081345 -0.000096467 -0.000055004 0.000025330 -0.000060469 0.000062271 0.000011551 -0.000000952 -0.000035393 -0.000007951 0.000008140 0.000028155 -0.000028409 0.000021600 0.000013385 0.000000479 0.000010142 -0.000012472 -0.000008010 0.000071421 -0.000053218 -0.000010463 -0.000016574 -0.000033456 0.000020734 0.000061586 0.000035041 0.000037053 0.000002177 0.000025261 0.000016517 -0.000022330 0.000043398 0.000016869 -0.000013390 -0.000034606 0.000032914 0.000005812 -0.000007135 0.000000024 0.000010621 -0.000006393 -0.000016515 0.000018980 -0.000017383 0.000015576 0.000055519 -0.000007598 -0.000004612 132.1177 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s4;s1;s10;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000013036 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s4;s1;s10;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28195.inp" -scrdir="/scratch/" chk=000013036-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013036 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000199 0.000059 0.171480 0.034616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133671e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.0954023955 138 320 138 40 40 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s4;s1;s10;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.438519 0.000000 1.435770 2.471844 0.000000 2.879582 2.471756 2.481632 0.000000 2.468819 1.412120 2.833017 1.415535 0.000000 2.461327 2.818034 1.416748 1.413445 2.420517 0.000000 2.583290 1.522461 3.883346 3.844978 2.523007 4.339702 0.000000 2.599454 3.893888 1.519959 3.839569 4.350528 2.512123 5.181609 0.000000 4.397833 3.863581 3.871320 1.518521 2.556122 2.554726 5.075224 5.060960 0.000000 1.482609 2.496807 2.575471 4.360324 3.800350 3.849168 2.916922 3.093337 5.878495 0.000000 2.578395 3.768272 3.213103 5.370493 5.000161 4.605625 4.180706 3.114236 6.868851 1.364384 0.000000 3.457734 2.167488 3.930532 2.173364 1.097528 3.417599 2.696625 5.447881 2.757673 4.663661 5.913198 0.000000 3.449597 3.915759 2.167204 2.169469 3.416746 1.097879 5.437350 2.671622 2.752840 4.736521 5.313079 4.326419 0.000000 2.956447 2.192708 4.286537 4.490745 3.240855 4.871866 1.107746 5.452767 5.740696 2.966006 4.231188 3.424406 5.946679 0.000000 2.884151 2.190294 4.244341 4.530631 3.293205 4.877378 1.105491 5.399483 5.796784 2.841092 3.877987 3.513405 5.959505 1.779219 0.000000 3.489349 2.171130 4.642155 4.008800 2.593914 4.814635 1.103022 6.045565 4.982230 4.004508 5.263578 2.296073 5.889440 1.780266 1.785001 0.000000 2.819963 4.201423 2.187371 4.587606 4.892037 3.359877 5.299101 1.104488 5.886996 2.847150 2.689688 5.971052 3.612477 5.358737 5.498166 6.259918 0.000000 3.475339 4.618322 2.167316 4.000243 4.803659 2.596336 6.006672 1.103755 4.975094 4.134514 4.193079 5.875475 2.306530 6.273046 6.336072 6.787304 1.792044 0.000000 3.083513 4.385564 2.187432 4.411473 4.892167 3.128356 5.595425 1.107357 5.594344 3.378455 3.058320 5.972203 3.228033 5.981174 5.612682 6.470817 1.777709 1.778316 0.000000 4.917181 4.622264 4.121052 2.180966 3.430810 2.719465 5.933576 5.067100 1.104339 6.384056 7.286272 3.755771 2.501263 6.501620 6.680711 5.934959 5.900324 4.742716 5.660452 0.000000 4.920780 4.120399 4.629632 2.181549 2.728304 3.423815 5.099628 5.915958 1.104457 6.363345 7.478839 2.523393 3.739639 5.696734 5.927119 4.804345 6.642389 5.876961 6.523338 1.787840 0.000000 4.891560 4.354338 4.367590 2.177315 3.081527 3.093705 5.504320 5.506803 1.107833 6.348064 7.252528 3.183855 3.206975 6.313947 6.076062 5.350460 6.434562 5.450653 5.846171 1.780748 1.780513 0.000000 2.180340 2.665505 3.465638 4.881648 4.058242 4.609257 2.521707 4.106146 6.372400 1.099618 2.092161 4.739948 5.568642 2.240128 2.445533 3.611049 3.752548 5.098975 4.468487 6.951161 6.691550 6.899621 0.000000 3.544003 4.596526 4.283525 6.395597 5.912393 5.678582 4.720918 4.109466 7.905281 2.137375 1.096104 6.756866 6.391493 4.606496 4.295883 5.807121 3.520853 5.152740 4.019994 8.342423 8.464018 8.301515 2.395307 0.000000 2.924798 4.243821 3.099379 5.412794 5.296500 4.454549 4.911196 2.621442 6.843085 2.168212 1.093005 6.283885 4.986343 5.112867 4.615865 5.949370 2.358981 3.658554 2.242330 7.169525 7.585557 7.138029 3.097726 1.859304 0.000000 C11H14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 AuxInfo=1/0/N:11,9,7,8,10,5,6,4,2,3,1/E:(3,4)(6,7)(9,10)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:25C3C3C3C3C3C3CCCC3C3HHHHHHHHHHHHHH/rB:s1;s1;;s2s4;s3s4;s2;s3;s4;s1;s10;s5;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6188872 0.8877393 0.5840827 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= 4465 NPrTT= 22428 LenC2= 4298 LenP2D= 15023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.69D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.723271364920 -426.814301179441 -0.091029814521 -426.955219847666 -0.140918668225 -426.951869171630 0.003350676036 -426.956878905322 -0.005009733692 -426.957053804883 -0.000174899561 -426.957059847255 -0.000006042372 -426.957060959730 -0.000001112475 -426.957174096537 -0.000113136807 -426.957174210921 -0.000000114384 -426.957174218433 -0.000000007512 -426.957174289883 -0.000000071450 -426.957174293004 -0.000000003121 -426.957174293168 -0.000000000164 -426.957174293189 -0.000000000021 -426.957174293196 -0.000000000008 -426.957174293 16 4.245867907323e+02 -2.132010780932e+03 7.093714135114e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.03D-15 1.28D-09 XBig12= 4.19D+02 1.66D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.03D-15 1.28D-09 XBig12= 7.74D+01 1.84D+00. 75 vectors produced by pass 2 Test12= 5.03D-15 1.28D-09 XBig12= 3.63D-01 6.33D-02. 75 vectors produced by pass 3 Test12= 5.03D-15 1.28D-09 XBig12= 7.63D-05 1.10D-03. 38 vectors produced by pass 4 Test12= 5.03D-15 1.28D-09 XBig12= 6.17D-09 6.85D-06. 4 vectors produced by pass 5 Test12= 5.03D-15 1.28D-09 XBig12= 1.99D-13 4.09D-08. 2 vectors produced by pass 6 Test12= 5.03D-15 1.28D-09 XBig12= 2.55D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.000 3.925 129.529 -2.340 -3.023 65.705 333.120 16.318 240.275 -8.705 -9.639 105.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT811.700S 2017-04-21T04:26:42.000+02:00 -9.91000 -9.90896 -9.90773 -9.90552 -9.90313 -9.89048 -9.89047 -9.89009 -9.88842 -9.88821 -9.88470 -0.77846 -0.71787 -0.70296 -0.67527 -0.62864 -0.61107 -0.60524 -0.53072 -0.51079 -0.48923 -0.43916 -0.42183 -0.39083 -0.37965 -0.37218 -0.36512 -0.36162 -0.35805 -0.35278 -0.34740 -0.34064 -0.32194 -0.31253 -0.29325 -0.28634 -0.27842 -0.24875 -0.20584 -0.18967 -0.05537 -0.02488 0.01307 0.09151 0.09221 0.09852 0.10439 0.11295 0.12969 0.13436 0.14439 0.15015 0.15814 0.16418 0.16722 0.17046 0.17202 0.18179 0.18546 0.19657 0.21362 0.22799 0.24256 0.24641 0.25222 0.25597 0.26480 0.27791 0.28087 0.29708 0.31261 0.31715 0.32688 0.33510 0.33937 0.35973 0.36095 0.38697 0.39072 0.39245 0.40478 0.41734 0.41872 0.42591 0.43531 0.45024 0.45704 0.46180 0.47873 0.49681 0.50105 0.51726 0.56095 0.58032 0.61676 0.62710 0.64424 0.66211 0.71730 0.77833 0.78210 0.79275 0.84182 0.89275 0.89859 0.90951 0.91688 0.96476 0.99119 1.02103 1.03851 1.06860 1.08347 1.09384 1.11043 1.11963 1.12326 1.14372 1.16870 1.21082 1.21910 1.25659 1.29017 1.30240 1.33889 1.40457 1.42015 22.31305 22.51152 22.57172 22.60679 22.63615 22.64580 22.65339 22.69548 22.71482 22.72887 22.82039 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C C C H H H H H H H H H H H H H H 0.136224 0.347327 0.354022 0.486144 -0.622748 -0.610300 -0.849734 -0.850665 -0.815933 -0.165051 -0.595629 0.234000 0.232665 0.225899 0.240141 0.233668 0.246021 0.229924 0.225391 0.224014 0.223799 0.234387 0.201949 0.207365 0.227121 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C 0.136224 0.347327 0.354022 0.486144 -0.388748 -0.377635 -0.150026 -0.149328 -0.133734 0.036898 -0.161143 0.00000 1.42687236e-01 3.91501425e-02 1.27329976e-02 1.74999899e+02 3.92475408e+00 1.29528512e+02 -2.33984262e+00 -3.02340233e+00 6.57052252e+01 -26.8722 -9.1276 -0.0006 -0.0003 0.0001 3.1026 12.5456 66.1211 113.2230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.2332 66.1028 113.2174 170.8930 189.5267 220.2827 231.9497 259.3380 284.2548 296.6799 329.9153 375.3799 452.1350 512.4101 524.6762 530.0221 560.7775 583.2327 656.7554 713.1934 776.3521 868.1954 896.7555 926.9568 929.2296 957.6825 1003.3320 1011.1195 1017.9544 1023.8350 1040.3930 1043.3912 1048.5695 1063.3216 1157.6394 1213.1905 1261.5732 1309.2627 1319.7671 1367.8677 1395.9949 1398.4567 1400.0751 1409.0926 1426.2663 1461.6219 1469.2846 1472.1468 1473.8060 1474.4741 1486.2172 1494.4297 1574.5079 1619.4687 1637.2654 2970.7135 2971.4931 2972.4674 3048.1230 3050.7456 3053.0736 3082.1484 3082.6578 3083.3749 3091.1284 3109.6949 3112.5300 3115.3096 3214.5432 1.0163 2.7972 1.9758 2.2786 1.3090 2.3859 2.7154 1.1427 2.6583 2.4612 2.3948 3.9271 3.2540 3.7889 2.9633 2.9548 4.1812 3.2338 1.9330 3.1762 3.1380 1.2931 1.3099 2.0651 1.4892 3.2056 1.1549 1.5376 1.6886 1.4185 1.5399 1.5486 1.6203 1.9926 2.3077 1.7439 1.4949 5.3740 1.5053 3.5166 1.2333 1.3500 1.2562 1.8510 1.7166 1.6418 1.0608 1.0626 1.0484 1.1147 1.1434 1.3354 6.2327 5.8846 4.3511 1.0390 1.0387 1.0387 1.0953 1.0945 1.0947 1.0987 1.0998 1.0966 1.0812 1.0909 1.0721 1.0914 1.1127 0.0004 0.0072 0.0149 0.0392 0.0277 0.0682 0.0861 0.0453 0.1266 0.1276 0.1536 0.3260 0.3919 0.5861 0.4806 0.4891 0.7747 0.6481 0.4912 0.9519 1.1143 0.5743 0.6207 1.0455 0.7576 1.7322 0.6850 0.9262 1.0309 0.8761 0.9820 0.9933 1.0496 1.3274 1.8221 1.5123 1.4018 5.4275 1.5448 3.8767 1.4161 1.5555 1.4508 2.1654 2.0574 2.0665 1.3493 1.3569 1.3417 1.4278 1.4881 1.7571 9.1037 9.0930 6.8721 5.4026 5.4036 5.4074 5.9961 6.0017 6.0117 6.1494 6.1575 6.1425 6.0866 6.2152 6.1194 6.2405 6.7744 0.4557 0.4079 0.8277 7.3992 0.3291 0.0510 0.4826 0.2470 0.6208 2.4635 1.1740 0.2828 1.5015 0.6156 0.9836 3.9531 0.0310 1.1467 1.3749 1.2947 7.2843 24.1489 0.0236 13.5506 51.7443 0.1655 16.5374 3.7075 4.6439 4.6922 4.2055 0.5016 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