Gaussian 09 GINC-KIMIK2072 CBGUSER 000179386 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 136.1064 0 1 AuxInfo=1/0/N:6,4,11,9,10,3,7,8,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s1;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13246.inp" -scrdir="/scratch/" chk=000179386.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000179386 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 22 3 5 12 4 13 14 6 15 16 7 8 17 18 19 9 20 10 21 11 23 11 24 25 1.446 0.9765 1.5352 1.516 1.1143 1.5336 1.1063 1.1103 1.5262 1.1069 1.1105 1.4012 1.4014 1.0956 1.0964 1.0959 1.398 1.0885 1.3971 1.0916 1.3987 1.0886 1.3989 1.0887 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 2 1 1 1 3 3 5 2 2 2 4 4 13 3 3 3 6 6 15 2 2 7 4 4 4 17 17 18 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 22 3 5 12 5 12 12 4 13 14 13 14 14 6 15 16 15 16 16 7 8 8 17 18 19 18 19 19 9 20 20 10 21 21 11 23 23 11 24 24 10 25 25 110.38 104.5394 110.2901 107.0829 111.5943 111.8759 111.1563 111.6308 109.8554 108.6658 110.6258 109.7231 106.1731 111.6394 110.2048 109.0029 109.8325 109.9876 106.0151 119.9987 120.139 119.8599 111.7758 111.5318 111.1036 107.4187 107.4896 107.2909 119.9279 120.2918 119.7801 120.0646 119.3215 120.6138 120.1619 119.8695 119.9686 120.0585 119.9196 120.0217 119.9265 120.0332 120.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 22 22 22 1 1 1 5 5 5 12 12 12 1 1 3 3 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 8 8 2 2 7 7 5 5 20 20 5 5 21 21 7 7 23 23 8 8 24 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 5 12 4 13 14 4 13 14 4 13 14 7 8 7 8 7 8 6 15 16 6 15 16 6 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 25 -174.9455 -54.8629 66.2127 -74.8046 162.0954 46.337 165.9899 42.89 -72.8684 40.7361 -82.3638 161.8778 146.7578 -33.8089 -97.5081 81.9252 28.1441 -152.4226 178.4519 -59.2088 56.7463 -58.8876 63.4517 179.4068 57.9269 -179.7338 -63.7787 60.0261 -60.2491 -179.9033 -62.5266 177.1983 57.5441 -178.839 60.8858 -58.7684 179.6157 -0.2189 0.1808 -179.6538 -179.7576 0.1889 -0.3236 179.623 0.0578 -179.9591 179.8932 -0.1237 0.2276 -179.9315 -179.7182 0.1227 -0.1543 179.9156 179.8627 -0.0675 0.0114 179.9416 -179.8293 0.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 150 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= 4230 LenP2D= 14683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 9.82D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00300 0.00327 0.00421 0.00918 0.01455 0.02061 0.02094 0.02097 0.02106 0.02110 0.02112 0.02116 0.02119 0.03362 0.03570 0.04804 0.04854 0.05301 0.05503 0.05553 0.05751 0.07951 0.08291 0.08389 0.12169 0.12359 0.15863 0.15963 0.16000 0.16000 0.16000 0.16000 0.16012 0.16066 0.16406 0.17665 0.20145 0.21769 0.21994 0.22036 0.22564 0.23625 0.24877 0.29045 0.29332 0.29779 0.31572 0.32175 0.32509 0.32774 0.32951 0.33081 0.34047 0.34138 0.34193 0.34612 0.34919 0.34969 0.34987 0.35029 0.39808 0.41698 0.41782 0.45375 0.45711 0.45763 0.47436 0.52219 RFO step: Lambda=-5.69190808D-08. 1 2 0.00126516 0.00000097 0.00000077 0.00000017 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 A43 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.79903 1.87278 2.91434 2.88385 2.10496 2.91806 2.09430 2.09392 2.91699 2.09732 2.08853 2.67704 2.68207 2.09167 2.09085 2.08923 2.67188 2.07445 2.66812 2.07094 2.67191 2.07105 2.67489 2.07141 2.07087 1.89336 1.84400 1.94491 1.91023 1.96657 1.89688 1.89987 1.97486 1.89237 1.88715 1.92132 1.91887 1.86570 1.96033 1.90594 1.89728 1.91173 1.92491 1.86088 2.10600 2.09984 2.07724 1.94191 1.93624 1.94335 1.87822 1.88130 1.88000 2.10545 2.08652 2.09121 2.10206 2.07672 2.10438 2.09503 2.09346 2.09468 2.09831 2.09271 2.09217 2.08825 2.09707 2.09785 -3.04261 -0.90123 1.20106 -1.09527 3.05132 1.03449 3.06041 0.92382 -1.09302 0.95325 -1.18334 3.08301 2.41350 -0.74437 -1.80030 1.32501 0.30514 -2.85273 3.11129 -1.04755 0.97629 -1.05152 1.07283 3.09667 0.99938 3.12373 -1.13562 1.04054 -1.04989 3.13965 -1.08051 3.11225 1.01861 -3.12338 1.06938 -1.02426 3.11617 -0.02739 -0.00935 3.13028 -3.12008 0.02966 0.00549 -3.12795 0.00665 3.14100 -3.13298 0.00137 0.00107 -3.14038 3.13438 -0.00706 0.00003 3.13697 -3.13432 0.00262 -0.00386 -3.14080 3.13759 0.00065 0.00002 0.00003 0.00005 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00006 0.00004 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00001 -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 0.00000 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 0.00005 0.00001 -0.00008 0.00004 -0.00007 -0.00011 0.00011 -0.00006 0.00003 0.00004 -0.00005 0.00000 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00018 -0.00017 0.00005 -0.00001 0.00021 0.00013 -0.00019 -0.00025 0.00041 -0.00035 0.00005 0.00001 0.00015 0.00010 0.00004 -0.00012 0.00000 -0.00001 -0.00002 -0.00005 0.00001 0.00005 0.00007 0.00000 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00006 -0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00063 0.00080 0.00058 -0.00082 -0.00101 -0.00122 -0.00089 -0.00108 -0.00129 -0.00087 -0.00106 -0.00127 -0.00038 -0.00027 -0.00042 -0.00032 -0.00026 -0.00016 -0.00056 -0.00046 -0.00053 -0.00017 -0.00007 -0.00014 0.00006 0.00015 0.00009 -0.00009 -0.00010 -0.00007 -0.00022 -0.00022 -0.00019 -0.00018 -0.00019 -0.00016 0.00028 0.00025 0.00018 0.00014 -0.00025 -0.00042 -0.00015 -0.00032 -0.00007 -0.00006 -0.00004 -0.00003 0.00003 -0.00001 0.00020 0.00016 -0.00005 0.00001 -0.00007 0.00000 0.00007 0.00001 0.00012 0.00005 0.00008 0.00001 0.00016 -0.00001 -0.00002 0.00007 0.00003 -0.00012 -0.00005 -0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00007 -0.00002 -0.00012 -0.00014 0.00021 -0.00003 0.00008 -0.00014 0.00008 -0.00006 0.00008 -0.00005 0.00009 0.00011 -0.00022 0.00012 -0.00002 -0.00012 0.00012 -0.00008 0.00013 -0.00005 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00019 0.00037 0.00030 0.00022 0.00015 0.00003 0.00026 0.00018 0.00007 0.00004 -0.00004 -0.00015 -0.00030 -0.00015 -0.00027 -0.00012 -0.00011 0.00004 -0.00033 -0.00043 -0.00034 -0.00026 -0.00036 -0.00027 -0.00013 -0.00023 -0.00014 -0.00050 -0.00049 -0.00055 -0.00028 -0.00027 -0.00033 -0.00035 -0.00034 -0.00041 0.00001 0.00005 -0.00014 -0.00010 0.00000 0.00001 0.00014 0.00016 0.00004 0.00009 0.00000 0.00004 -0.00005 0.00005 -0.00006 0.00003 0.00006 -0.00011 0.00001 -0.00015 -0.00006 0.00011 -0.00015 0.00002 0.00007 0.00006 0.00017 -0.00009 0.00002 0.00000 -0.00009 -0.00001 -0.00011 0.00002 0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00010 -0.00019 -0.00007 -0.00015 0.00042 0.00010 -0.00011 -0.00039 0.00049 -0.00041 0.00014 -0.00003 0.00024 0.00021 -0.00018 0.00000 -0.00001 -0.00013 0.00010 -0.00013 0.00014 0.00000 0.00004 0.00004 -0.00005 -0.00005 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00082 0.00117 0.00089 -0.00060 -0.00086 -0.00119 -0.00063 -0.00090 -0.00122 -0.00083 -0.00110 -0.00142 -0.00068 -0.00042 -0.00069 -0.00043 -0.00037 -0.00012 -0.00089 -0.00089 -0.00087 -0.00043 -0.00043 -0.00040 -0.00007 -0.00008 -0.00005 -0.00059 -0.00058 -0.00063 -0.00049 -0.00049 -0.00053 -0.00053 -0.00053 -0.00057 0.00029 0.00030 0.00003 0.00004 -0.00026 -0.00041 -0.00001 -0.00016 -0.00003 0.00003 -0.00004 0.00002 -0.00002 0.00003 0.00014 0.00019 0.00001 -0.00009 -0.00005 -0.00015 0.00002 0.00012 -0.00003 0.00007 2.79910 1.87284 2.91451 2.88375 2.10497 2.91806 2.09421 2.09391 2.91689 2.09735 2.08857 2.67704 2.68206 2.09169 2.09086 2.08923 2.67186 2.07445 2.66811 2.07093 2.67190 2.07104 2.67488 2.07140 2.07087 1.89346 1.84380 1.94484 1.91008 1.96699 1.89698 1.89976 1.97447 1.89286 1.88674 1.92145 1.91884 1.86594 1.96055 1.90576 1.89728 1.91171 1.92478 1.86098 2.10586 2.09997 2.07724 1.94194 1.93628 1.94330 1.87817 1.88128 1.88004 2.10546 2.08651 2.09121 2.10205 2.07680 2.10431 2.09501 2.09345 2.09470 2.09829 2.09272 2.09217 2.08827 2.09707 2.09783 -3.04179 -0.90006 1.20195 -1.09587 3.05046 1.03330 3.05978 0.92292 -1.09424 0.95242 -1.18444 3.08159 2.41283 -0.74480 -1.80099 1.32458 0.30477 -2.85285 3.11040 -1.04844 0.97542 -1.05195 1.07240 3.09626 0.99930 3.12365 -1.13567 1.03995 -1.05047 3.13903 -1.08100 3.11176 1.01808 -3.12391 1.06885 -1.02483 3.11645 -0.02709 -0.00932 3.13032 -3.12034 0.02925 0.00548 -3.12811 0.00661 3.14102 -3.13302 0.00139 0.00105 -3.14035 3.13452 -0.00688 0.00004 3.13688 -3.13437 0.00247 -0.00384 -3.14068 3.13756 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000014 0.004259 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.030191e-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 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 2 22 3 5 12 4 13 14 6 15 16 7 8 17 18 19 9 20 10 21 11 23 11 24 25 1.4812 0.991 1.5422 1.5261 1.1139 1.5442 1.1083 1.1081 1.5436 1.1099 1.1052 1.4166 1.4193 1.1069 1.1064 1.1056 1.4139 1.0978 1.4119 1.0959 1.4139 1.096 1.4155 1.0961 1.0959 -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 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 A43 2 1 1 1 3 3 5 2 2 2 4 4 13 3 3 3 6 6 15 2 2 7 4 4 4 17 17 18 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 22 3 5 12 5 12 12 4 13 14 13 14 14 6 15 16 15 16 16 7 8 8 17 18 19 18 19 19 9 20 20 10 21 21 11 23 23 11 24 24 10 25 25 108.4813 105.6532 111.4352 109.448 112.6761 108.683 108.8547 113.1511 108.4248 108.1259 110.0834 109.9433 106.8965 112.3189 109.2025 108.7061 109.5339 110.289 106.6204 120.6646 120.3117 119.0172 111.263 110.9384 111.346 107.6139 107.7904 107.7161 120.6336 119.549 119.8173 120.4389 118.9875 120.572 120.0361 119.9462 120.0164 120.2242 119.9032 119.8726 119.6479 120.1534 120.1982 -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 = 0.0|-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 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 22 22 22 1 1 1 5 5 5 12 12 12 1 1 3 3 12 12 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 8 8 2 2 7 7 5 5 20 20 5 5 21 21 7 7 23 23 8 8 24 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 5 12 4 13 14 4 13 14 4 13 14 7 8 7 8 7 8 6 15 16 6 15 16 6 15 16 17 18 19 17 18 19 17 18 19 9 20 9 20 10 21 10 21 11 23 11 23 11 24 11 24 10 25 10 25 9 25 9 -174.329 -51.6365 68.8156 -62.7545 174.8279 59.2717 175.3485 52.9309 -62.6253 54.6172 -67.8005 176.6434 138.2836 -42.6493 -103.1495 75.9175 17.4835 -163.4495 178.2635 -60.0202 55.9371 -60.2477 61.4686 177.4259 57.26 178.9763 -65.0664 59.6186 -60.1541 179.8889 -61.9085 178.3188 58.3619 -178.9564 61.2709 -58.686 178.5431 -1.5693 -0.5358 179.3518 -178.7675 1.6993 0.3148 -179.2184 0.3808 179.966 -179.5065 0.0786 0.0611 -179.9305 179.5868 -0.4048 0.0017 179.7353 -179.5832 0.1504 -0.221 -179.9544 179.7706 -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|-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 0 136.1064 AuxInfo=1/0/N:6,4,11,9,10,3,7,8,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s1;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.445955 0.000000 2.358422 1.535192 0.000000 3.002359 2.538579 1.533572 0.000000 2.430882 1.515961 2.523487 3.871134 0.000000 4.331047 3.896713 2.531266 1.526193 5.045337 0.000000 3.667747 2.527002 3.420519 4.646075 1.401238 5.778681 0.000000 2.825011 2.528924 3.282441 4.724129 1.401402 5.746236 2.425443 0.000000 4.796899 3.812277 4.626419 5.955466 2.423343 6.989019 1.398015 2.796457 0.000000 4.188456 3.813800 4.526481 6.017064 2.424380 6.963306 2.798991 1.397118 2.421856 0.000000 5.007112 4.315814 5.081137 6.542121 2.799868 7.511489 2.423979 2.422117 1.398677 1.398878 0.000000 2.068592 1.114303 2.207548 2.682588 2.181547 4.153823 2.680726 3.413965 4.058272 4.574943 4.832287 0.000000 3.314253 2.175874 1.106303 2.184273 2.648715 2.783384 3.169213 3.479113 4.259448 4.496103 4.821523 2.697580 0.000000 2.472023 2.163442 1.110251 2.175707 2.866124 2.763394 3.985706 3.136254 5.014095 4.371713 5.174733 3.091837 1.772234 0.000000 3.475110 2.785160 2.179365 1.106900 4.099179 2.168129 4.592486 5.188386 5.953715 6.424296 6.749466 2.479345 2.550563 3.096652 0.000000 2.656359 2.748223 2.166629 1.110550 4.212459 2.172852 5.160735 4.933286 6.484357 6.305251 6.973631 2.880378 3.093476 2.525345 1.771111 0.000000 4.955234 4.236923 2.803369 2.184110 5.166794 1.095636 5.693600 5.919605 6.815592 7.006644 7.403945 4.474242 2.603827 3.127277 2.543548 3.097459 0.000000 4.424499 4.218296 2.801790 2.181688 5.267233 1.096440 6.169882 5.711371 7.294904 6.913224 7.623072 4.708891 3.147837 2.578183 3.091112 2.534064 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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|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 -18.75205 -9.94814 -9.90687 -9.90309 -9.90227 -9.90163 -9.90145 -9.89847 -9.88473 -9.88058 -9.87097 -0.93539 -0.78345 -0.71948 -0.68852 -0.67798 -0.63801 -0.57137 -0.54895 -0.52643 -0.51309 -0.47595 -0.45152 -0.41376 -0.39907 -0.38875 -0.38746 -0.37840 -0.37402 -0.34235 -0.33058 -0.32002 -0.31297 -0.30594 -0.29723 -0.28660 -0.27446 -0.26227 -0.22973 -0.22658 -0.21060 -0.03596 -0.03492 0.05637 0.09417 0.09644 0.10194 0.11270 0.12563 0.12835 0.13605 0.14252 0.14935 0.16081 0.16233 0.17152 0.17925 0.19204 0.19732 0.21239 0.21550 0.22858 0.23720 0.25016 0.25997 0.27203 0.27821 0.28174 0.28447 0.28905 0.30199 0.32404 0.33639 0.34514 0.35089 0.35929 0.36348 0.37042 0.38311 0.39527 0.40489 0.40904 0.41156 0.43805 0.44279 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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 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 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 1.13230 0.85951 0.94096 0.91422 1.21944 1.00106 1.23956 0.43046 0.26584 0.44495 1.17441 0.81397 0.74032 0.62584 0.90530 0.72071 0.93536 0.08104 0.00933 0.21111 1.17430 0.81415 0.73031 0.60298 0.86421 0.92384 0.87623 0.05136 0.21413 0.12673 1.17427 0.81429 0.72463 0.60012 0.85750 0.92376 0.88330 0.06314 0.18916 0.12265 1.17438 0.81388 0.75667 0.39363 0.89527 0.88274 0.82344 -0.11797 -0.04175 -0.00436 1.17422 0.81434 0.72618 0.67496 0.90485 0.91753 0.89740 0.19325 0.22198 0.18476 1.17435 0.81403 0.75065 0.54278 0.91217 0.88569 0.83502 0.11563 0.17633 0.24475 1.17435 0.81402 0.75062 0.53507 0.91540 0.89770 0.81913 0.08940 0.23238 0.17791 1.17439 0.81413 0.75609 0.50635 0.91084 0.88941 0.82020 0.04486 0.15729 0.15115 1.17439 0.81411 0.75557 0.51213 0.91186 0.88322 0.82595 0.03049 0.10913 0.21263 1.17439 0.81415 0.75537 0.52025 0.92610 0.87381 0.82136 0.15577 0.05286 0.15174 0.51590 0.29017 0.51334 0.27393 0.50870 0.27314 0.51579 0.29748 0.51075 0.25591 0.51534 0.27508 0.51464 0.26806 0.51543 0.26585 0.51986 0.23861 0.51460 0.20996 0.49533 0.16301 0.51979 0.25161 0.51960 0.25058 0.51951 0.24853 -1.0437 -0.6686 -0.7292 1.4381 -65.7452 -65.1733 -65.0839 -2.0091 -1.3558 1.9855 -0.4111 0.1608 0.2502 -2.0091 -1.3558 1.9855 -53.0266 5.8790 -7.7575 -21.1890 -8.5273 8.9014 -8.2128 8.1496 -6.7752 -3.6521 -2441.7494 -404.7762 -290.5828 34.1784 -59.7934 2.1743 -7.0646 -16.9962 -6.1097 -493.0260 -477.3257 -99.4491 24.7136 1.1119 -1.9860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:6,4,11,9,10,3,7,8,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s1;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481182 0.000000 2.409345 1.542200 0.000000 2.948402 2.575924 1.544169 0.000000 2.484931 1.526065 2.553801 3.934282 0.000000 4.335584 3.948067 2.564676 1.543606 5.117958 0.000000 3.698264 2.557512 3.518798 4.826849 1.416628 5.978958 0.000000 2.943812 2.555300 3.275041 4.706752 1.419289 5.721549 2.443724 0.000000 4.859810 3.859477 4.725613 6.131785 2.459097 7.182991 1.413900 2.825662 0.000000 4.309180 3.855132 4.545595 6.036216 2.457294 6.969558 2.821844 1.411906 2.445980 0.000000 5.108957 4.369366 5.148865 6.649788 2.843483 7.620017 2.449406 2.451360 1.413916 1.415491 0.000000 2.129160 1.113895 2.172489 2.770370 2.160633 4.222482 2.636321 3.443961 4.042687 4.607822 4.850220 0.000000 3.373510 2.164949 1.108256 2.188148 2.730898 2.819945 3.315359 3.559937 4.429937 4.615711 4.981729 2.537696 0.000000 2.614697 2.160886 1.108054 2.186199 2.802667 2.794074 3.969953 3.014230 4.980383 4.256227 5.100587 3.078204 1.780404 0.000000 3.366683 2.819909 2.177981 1.109855 4.208335 2.181776 4.841380 5.230948 6.213232 6.520070 6.942432 2.554672 2.526425 3.098002 0.000000 2.555541 2.778223 2.168087 1.105202 4.225073 2.187995 5.280887 4.852612 6.590148 6.249821 7.005054 3.047128 3.090457 2.538543 1.776217 0.000000 4.978064 4.280448 2.832358 2.201611 5.264173 1.106865 5.922330 5.939346 7.053080 7.067599 7.565593 4.474324 2.636081 3.149549 2.550751 3.114097 0.000000 4.471571 4.259719 2.831413 2.197177 5.287481 1.106431 6.298532 5.618485 7.400367 6.830175 7.635888 4.779028 3.191222 2.607176 3.107941 2.550577 1.786201 0.000000 4.996652 4.770035 3.529323 2.201679 6.060003 1.105573 6.903853 6.712200 8.162483 8.000254 8.652271 4.902837 3.832465 3.813873 2.528544 2.539858 1.787518 1.786322 0.000000 4.009389 2.759767 3.674030 4.746729 2.178474 5.926803 1.097752 3.438964 2.178922 3.919572 3.442721 2.387733 3.365545 4.380338 4.512005 5.279667 5.802240 6.428871 6.758630 0.000000 2.664361 2.744355 3.238677 4.516726 2.173225 5.447722 3.432935 1.095895 3.921498 2.183676 3.447676 3.787746 3.775606 2.697073 5.217301 4.478846 5.825262 5.181311 6.397142 4.338771 0.000000 0.991034 2.026496 3.279800 3.874402 2.603983 5.305248 3.659077 2.995109 4.708909 4.208549 4.936595 2.442460 4.136476 3.499436 4.148372 3.460659 5.919605 5.462447 5.938016 3.998998 2.841150 0.000000 5.804083 4.734974 5.578900 6.918918 3.449665 7.950107 2.178821 3.921599 1.095950 3.440459 2.179590 4.727839 5.159439 5.933012 6.873007 7.444146 7.724032 8.250163 8.903956 2.506827 5.017414 5.617678 0.000000 4.974306 4.730703 5.307752 6.769640 3.448810 7.606197 3.917981 2.176724 3.439420 1.096143 2.179620 5.573450 5.441748 4.829556 7.362602 6.905109 7.748252 7.325326 8.639754 5.015701 2.515785 4.864196 4.346672 0.000000 6.172127 5.465208 6.207634 7.721194 3.939339 8.641262 3.443247 3.444563 2.180983 2.182881 1.095856 5.925242 5.985860 6.110284 8.016695 8.088313 8.540711 8.621319 9.689372 4.348472 4.354654 5.954890 2.512630 2.512659 0.000000 2.3979271 0.5106158 0.4946490 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 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= 4219 LenP2D= 14620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.03D-03 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 -463.801426973305 -463.876562979734 -0.075136006429 -464.041296392064 -0.164733412331 -464.048025628870 -0.006729236805 -464.051142296547 -0.003116667677 -464.051384450544 -0.000242153997 -464.051401858128 -0.000017407584 -464.051404038966 -0.000002180838 -464.051455924651 -0.000051885685 -464.051455993793 -0.000000069142 -464.051456009294 -0.000000015501 -464.051456054580 -0.000000045286 -464.051456056066 -0.000000001486 -464.051456056092 -0.000000000025 -464.051456056111 -0.000000000019 -464.051456056103 0.000000000007 -464.051456056 16 4.620370495338e+02 -2.253942768152e+03 7.408157544624e+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. -4.10626695e-01 -2.63029171e-01 -2.86884787e-01 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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014738229 0.018483039 0.005251583 -0.003611848 -0.001728560 0.003176317 0.001727830 -0.004817417 -0.001764500 0.002284065 0.005300245 -0.002195711 0.009827218 -0.002758869 -0.008086669 0.005443262 -0.000345264 -0.000109491 0.000566422 -0.003803215 -0.002783475 0.003805124 0.008355658 0.004478969 -0.004630670 -0.009012042 -0.003305947 -0.003819147 0.005837795 0.006096734 -0.010504007 -0.001754214 0.003039032 -0.001275794 -0.008181695 0.004285882 0.000325574 -0.001639783 -0.001476500 -0.001983065 0.000213198 -0.002686928 -0.001151811 -0.001815682 -0.000730844 -0.001498150 -0.001750240 0.001094252 -0.002403091 -0.006501691 0.002143901 -0.000686721 0.004419749 0.004684068 0.006490207 -0.000626084 -0.001828930 0.003237483 -0.002993953 -0.004031129 0.001512281 0.002046974 0.000222562 -0.008065543 0.004741395 -0.008049151 -0.002825786 -0.003945285 -0.001744808 -0.002458870 0.003106984 0.003097443 -0.005043191 -0.000831043 0.001223341 0.018483039 0.004976684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.056306426212 -464.056442681331 -0.000136255119 -464.056442628413 0.000000052918 -464.056443233135 -0.000000604721 -464.056515295551 -0.000072062417 -464.056515383477 -0.000000087926 -464.056515384749 -0.000000001271 -464.056515441723 -0.000000056974 -464.056515444194 -0.000000002471 -464.056515444207 -0.000000000013 -464.056515444230 -0.000000000023 -464.056515444221 0.000000000009 -464.056515444 12 4.615686921699e+02 -2.240214755816e+03 7.342300915182e+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. 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0.00347 0.04325 -0.03795 0.00136 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 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 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 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 1.13237 0.85945 0.94436 0.92998 1.19686 1.00515 1.22918 0.42569 0.29451 0.44074 1.17445 0.81396 0.73719 0.64267 0.89290 0.72306 0.92716 0.08059 0.02011 0.20574 1.17432 0.81417 0.72967 0.60673 0.86020 0.91813 0.87864 0.04857 0.21541 0.13331 1.17429 0.81430 0.72408 0.60828 0.84643 0.92928 0.88031 0.06003 0.19193 0.11623 1.17441 0.81393 0.75567 0.40664 0.89009 0.86460 0.82732 -0.11872 -0.02555 -0.02399 1.17426 0.81436 0.72469 0.68582 0.89825 0.91096 0.88979 0.19462 0.22275 0.18370 1.17439 0.81405 0.75074 0.55958 0.90392 0.86638 0.84115 0.11055 0.18767 0.24156 1.17439 0.81403 0.75143 0.54820 0.91079 0.87990 0.82132 0.09476 0.22120 0.17171 1.17442 0.81415 0.75576 0.51817 0.90422 0.87085 0.82724 0.05636 0.16184 0.13598 1.17442 0.81414 0.75526 0.52577 0.90310 0.86619 0.83351 0.02100 0.12703 0.20582 1.17442 0.81417 0.75543 0.53412 0.92049 0.85544 0.82512 0.15083 0.07216 0.13979 0.51612 0.29577 0.51216 0.27846 0.51135 0.27496 0.51433 0.30336 0.51181 0.24803 0.51110 0.28290 0.51089 0.27570 0.51135 0.27231 0.51578 0.25098 0.51327 0.22108 0.48908 0.16993 0.51613 0.25830 0.51604 0.25848 0.51587 0.25553 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.458296 -0.217832 -0.379139 -0.345170 0.435605 -0.699202 -0.449980 -0.387720 -0.218995 -0.226228 -0.241980 0.188116 0.209389 0.213685 0.182311 0.240156 0.205996 0.213415 0.216343 0.233241 0.265655 0.340991 0.225564 0.225477 0.228596 0.00000 -4.93752871e-01 -2.97234650e-01 -2.33025362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2550 -0.7555 -0.5923 1.5801 -65.6577 -65.8473 -64.8523 -1.8976 -0.8726 2.7997 -0.2053 -0.3949 0.6002 -1.8976 -0.8726 2.7997 -55.2789 5.9730 -6.9309 -19.4370 -9.4898 9.9696 -10.5444 8.3952 -5.7575 -3.7151 -2509.9123 -380.4858 -324.3327 30.2909 -63.3740 -7.4453 -7.1076 -21.4169 -5.9996 -502.4450 -498.2317 -98.7636 27.8245 1.9452 -6.0549 0 -464.0565154 4.633E-9 1.799E-5 -0.1526195,-0.2935911,0.4462106,-1.4108052,-0.6487508,2.0814723 C01 [X(C10H14O1)] -0.4937529 -0.2972347 -0.2330254 @ 0.000024128 -0.000001646 0.000002709 -0.000043187 -0.000022389 0.000011924 0.000021050 -0.000094951 0.000053254 0.000006198 0.000004492 0.000005027 0.000016349 0.000043844 -0.000003747 -0.000003130 0.000019706 -0.000027904 -0.000012424 -0.000009556 0.000004466 -0.000002550 -0.000005139 -0.000019821 0.000006242 0.000007887 -0.000004538 -0.000001685 0.000003483 0.000003350 0.000013037 0.000003062 0.000007834 -0.000006010 0.000004412 -0.000011126 0.000019707 0.000013886 0.000004709 -0.000006574 0.000023512 -0.000027776 -0.000011787 -0.000018480 -0.000001237 0.000004984 0.000008017 0.000006273 -0.000001569 -0.000002549 0.000005775 0.000001106 -0.000000197 0.000000954 -0.000004281 -0.000007117 -0.000010540 -0.000001428 -0.000003272 0.000004423 -0.000001386 -0.000000482 0.000006584 -0.000020463 0.000018155 -0.000017846 0.000000425 0.000000432 0.000007746 0.000002653 0.000006178 -0.000002681 0.000000595 0.000008711 0.000002189 136.1064 AuxInfo=1/0/N:6,4,11,9,10,3,7,8,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s1;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000179386 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:6,4,11,9,10,3,7,8,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s1;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27561.inp" -scrdir="/scratch/" chk=000179386-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 000179386 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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| 0.000091 0.000023 0.007948 0.003312 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.911999e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 580.3594799212 138 320 138 41 41 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 0 136.1064 AuxInfo=1/0/N:6,4,11,9,10,3,7,8,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s1;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.481182 0.000000 2.409345 1.542201 0.000000 2.948401 2.575924 1.544168 0.000000 2.484931 1.526065 2.553802 3.934282 0.000000 4.335584 3.948067 2.564676 1.543606 5.117958 0.000000 3.698265 2.557512 3.518799 4.826850 1.416628 5.978958 0.000000 2.943812 2.555300 3.275042 4.706752 1.419288 5.721549 2.443725 0.000000 4.859810 3.859476 4.725613 6.131784 2.459096 7.182991 1.413899 2.825662 0.000000 4.309180 3.855131 4.545595 6.036215 2.457293 6.969558 2.821844 1.411906 2.445980 0.000000 5.108956 4.369365 5.148865 6.649787 2.843482 7.620016 2.449406 2.451360 1.413916 1.415491 0.000000 2.129159 1.113895 2.172489 2.770370 2.160634 4.222482 2.636322 3.443962 4.042687 4.607822 4.850220 0.000000 3.373510 2.164949 1.108256 2.188148 2.730898 2.819945 3.315359 3.559937 4.429936 4.615711 4.981729 2.537696 0.000000 2.614697 2.160887 1.108055 2.186198 2.802668 2.794074 3.969953 3.014230 4.980383 4.256227 5.100587 3.078204 1.780405 0.000000 3.366683 2.819910 2.177981 1.109855 4.208336 2.181776 4.841381 5.230949 6.213232 6.520070 6.942432 2.554672 2.526426 3.098002 0.000000 2.555541 2.778224 2.168087 1.105202 4.225074 2.187994 5.280887 4.852612 6.590147 6.249821 7.005054 3.047128 3.090457 2.538543 1.776216 0.000000 4.978064 4.280449 2.832357 2.201611 5.264173 1.106866 5.922330 5.939346 7.053079 7.067598 7.565593 4.474324 2.636081 3.149549 2.550751 3.114097 0.000000 4.471571 4.259719 2.831412 2.197176 5.287481 1.106431 6.298532 5.618484 7.400367 6.830175 7.635888 4.779028 3.191222 2.607175 3.107941 2.550577 1.786201 0.000000 4.996651 4.770035 3.529322 2.201679 6.060003 1.105573 6.903853 6.712199 8.162482 8.000253 8.652270 4.902836 3.832465 3.813872 2.528544 2.539857 1.787518 1.786321 0.000000 4.009388 2.759766 3.674030 4.746729 2.178474 5.926803 1.097751 3.438964 2.178922 3.919572 3.442721 2.387733 3.365545 4.380339 4.512006 5.279667 5.802240 6.428871 6.758630 0.000000 2.664361 2.744355 3.238678 4.516726 2.173224 5.447722 3.432935 1.095894 3.921498 2.183675 3.447675 3.787746 3.775606 2.697074 5.217301 4.478847 5.825262 5.181311 6.397141 4.338771 0.000000 0.991034 2.026496 3.279800 3.874402 2.603983 5.305247 3.659078 2.995109 4.708909 4.208548 4.936595 2.442460 4.136476 3.499436 4.148373 3.460659 5.919605 5.462447 5.938015 3.998997 2.841150 0.000000 5.804082 4.734974 5.578900 6.918918 3.449665 7.950107 2.178820 3.921599 1.095950 3.440459 2.179590 4.727839 5.159438 5.933012 6.873007 7.444145 7.724031 8.250162 8.903955 2.506826 5.017413 5.617678 0.000000 4.974306 4.730703 5.307752 6.769640 3.448809 7.606197 3.917981 2.176724 3.439420 1.096143 2.179619 5.573451 5.441748 4.829557 7.362603 6.905110 7.748252 7.325326 8.639754 5.015701 2.515785 4.864196 4.346672 0.000000 6.172127 5.465208 6.207634 7.721194 3.939338 8.641262 3.443247 3.444563 2.180983 2.182882 1.095856 5.925243 5.985861 6.110285 8.016696 8.088314 8.540711 8.621319 9.689372 4.348472 4.354654 5.954891 2.512631 2.512658 0.000000 C10H14O 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 0 136.1064 AuxInfo=1/0/N:6,4,11,9,10,3,7,8,5,2,1/E:(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:25OCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s2;s3;s2;s4;s5;s5;s7;s8;s9s10;s2;s3;s3;s4;s4;s6;s6;s6;s7;s8;s1;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3979272 0.5106159 0.4946490 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= 4219 LenP2D= 14620. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.03D-03 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 -463.820536184054 -463.888190446826 -0.067654262772 -464.043564589417 -0.155374142591 -464.052552616592 -0.008988027175 -464.056122683405 -0.003570066813 -464.056430542233 -0.000307858828 -464.056453285188 -0.000022742955 -464.056455648293 -0.000002363105 -464.056528942606 -0.000073294313 -464.056528930750 0.000000011855 -464.056529034940 -0.000000104190 -464.056529070049 -0.000000035109 -464.056529071556 -0.000000001506 -464.056529071590 -0.000000000034 -464.056529071605 -0.000000000015 -464.056529071609 -0.000000000004 -464.056529072 16 4.615685992309e+02 -2.240214646419e+03 7.342300381950e+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=47348533. 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= 5.10D-15 1.28D-09 XBig12= 1.99D+02 6.16D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.10D-15 1.28D-09 XBig12= 4.72D+01 1.20D+00. 75 vectors produced by pass 2 Test12= 5.10D-15 1.28D-09 XBig12= 1.76D-01 5.16D-02. 75 vectors produced by pass 3 Test12= 5.10D-15 1.28D-09 XBig12= 2.75D-05 5.70D-04. 37 vectors produced by pass 4 Test12= 5.10D-15 1.28D-09 XBig12= 6.16D-09 6.55D-06. 3 vectors produced by pass 5 Test12= 5.10D-15 1.28D-09 XBig12= 4.67D-13 6.86D-08. 1 vectors produced by pass 6 Test12= 5.10D-15 1.28D-09 XBig12= 2.53D-16 1.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.642 6.755 96.718 -9.122 13.964 85.453 221.216 22.234 185.436 -26.569 43.452 150.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT798.700S Sat Oct 7 21:01:47 2017 -18.75584 -9.95152 -9.91335 -9.90894 -9.90802 -9.90795 -9.90771 -9.90444 -9.88745 -9.88135 -9.87508 -0.92277 -0.77782 -0.71639 -0.68550 -0.67529 -0.63564 -0.57050 -0.54782 -0.52436 -0.50944 -0.46998 -0.44931 -0.41523 -0.39778 -0.38831 -0.38135 -0.37587 -0.37216 -0.33898 -0.32804 -0.32140 -0.31452 -0.30528 -0.29760 -0.28491 -0.27586 -0.26429 -0.23043 -0.22743 -0.21109 -0.04205 -0.03978 0.05314 0.08895 0.09207 0.10215 0.10870 0.12186 0.12547 0.13230 0.13837 0.14580 0.15782 0.16042 0.16552 0.18135 0.18771 0.19004 0.20726 0.21122 0.21777 0.23566 0.24198 0.25345 0.27031 0.27274 0.28044 0.28526 0.28856 0.30211 0.32069 0.33597 0.33726 0.34665 0.35217 0.35806 0.36702 0.37595 0.39352 0.39835 0.40311 0.40735 0.43272 0.43566 0.44478 0.46331 0.48132 0.48925 0.49355 0.51548 0.56401 0.58287 0.60530 0.62056 0.62644 0.65676 0.66525 0.70781 0.74903 0.76340 0.80609 0.85878 0.88787 0.90844 0.91412 0.94638 0.95568 0.96412 1.00928 1.02683 1.04312 1.05385 1.07400 1.09316 1.10984 1.13190 1.16463 1.18365 1.20399 1.22728 1.25491 1.30431 1.32560 1.42844 1.49667 1.68343 22.31657 22.50866 22.55456 22.56098 22.61332 22.65036 22.66324 22.68363 22.68604 22.77641 41.51432 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 O C C C C C C C C C C H H H H H H H H H H H H H H -0.458291 -0.217845 -0.379192 -0.345148 0.435597 -0.699205 -0.449962 -0.387711 -0.218978 -0.226245 -0.241998 0.188127 0.209401 0.213699 0.182310 0.240156 0.205998 0.213415 0.216343 0.233254 0.265643 0.340991 0.225554 0.225484 0.228606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.117300 -0.029719 0.043908 0.077318 0.435597 -0.063449 -0.216709 -0.122068 0.006576 -0.000761 -0.013392 0.00000 -4.98696006e-01 -3.00773053e-01 -2.17379056e-01 1.40642024e+02 6.75531047e+00 9.67176950e+01 -9.12157994e+00 1.39635341e+01 8.54528965e+01 -10.7552 -4.4198 -0.0008 -0.0008 -0.0007 10.2096 34.3327 73.6375 83.7860 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 34.2865 73.6263 83.7737 91.6958 185.5057 220.4025 230.5835 278.4288 312.4688 342.8068 360.4776 403.8871 509.3683 540.0619 615.5715 616.7303 706.2353 739.1799 767.9107 803.1580 846.9469 855.5162 894.4181 925.0919 940.4473 977.9513 988.8867 995.7744 1010.8861 1024.9094 1065.1690 1071.0528 1102.8179 1115.0330 1171.5661 1182.3787 1199.2448 1212.6428 1256.6790 1267.0415 1288.7081 1300.0833 1333.8152 1342.3513 1366.0208 1386.7024 1388.4907 1440.7305 1448.4199 1474.9109 1477.0505 1480.1260 1486.6822 1593.4559 1612.1126 2928.2121 2969.3606 2971.8862 2981.2702 3030.1708 3048.6663 3070.7083 3073.5266 3112.8652 3124.1503 3136.2416 3147.5139 3162.6991 3558.9432 3.6192 3.6007 1.6951 2.8425 3.5760 2.0279 1.5619 4.1520 1.7928 1.6722 2.8748 2.7802 3.2888 2.7998 6.3952 5.4857 1.7414 1.1744 1.8541 3.1292 1.8343 1.2457 1.6312 1.4680 2.1217 1.3879 6.2231 1.3301 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