Gaussian 09 GINC-KIMIK2063 CBGUSER 000295961 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22519.inp" -scrdir="/scratch/" chk=000295961.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 000295961 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 16 16 12 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 1 1 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 0 0 0 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 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 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 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 8 30 8 4 5 7 15 6 8 16 9 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.38 0.9934 1.2084 1.5613 1.54 1.5314 1.1202 1.5123 1.5114 1.1297 1.5257 1.1095 1.1096 1.4048 1.4019 1.0964 1.0954 1.097 1.096 1.0967 1.0958 1.3968 1.0884 1.3976 1.0941 1.3987 1.089 1.3979 1.0894 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 17 4 4 10 3 3 3 19 19 20 1 1 2 5 5 5 22 22 23 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 7 15 7 15 15 6 8 16 8 16 16 9 17 18 17 18 18 10 11 11 19 20 21 20 21 21 2 4 4 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 112.9302 112.1171 109.4454 106.3622 111.7812 108.2929 108.6331 111.7997 110.6082 107.0381 112.079 108.0968 106.9339 112.4621 109.4981 110.1829 109.1449 110.0748 105.2174 118.262 122.2066 119.5282 112.0812 112.084 110.8652 107.4389 106.8386 107.2487 119.0251 109.0013 131.9713 111.8458 110.7843 111.8023 107.2102 107.6258 107.3354 120.1232 120.2605 119.6162 120.0875 120.2958 119.6167 120.2248 119.8139 119.9613 120.3133 119.6568 120.0299 119.7225 120.1157 120.1618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 30 30 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 8 8 16 16 3 3 6 6 16 16 3 3 3 17 17 17 18 18 18 4 4 11 11 4 4 10 10 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 4 6 8 16 6 8 16 6 8 16 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 29 0.5608 -179.9241 65.3895 -60.2662 -176.4152 -169.9825 64.3617 -51.7873 -52.8024 -178.4581 65.3929 -170.5443 -49.0197 66.2464 66.1316 -172.3438 -57.0777 -53.5038 68.0207 -176.7132 -67.1382 53.7666 173.5754 57.6851 178.5899 -61.6013 177.1201 -61.9751 57.8337 86.2145 -93.1353 -148.9429 31.7073 -31.3471 149.3031 -114.2764 65.1533 120.2251 -60.3452 1.9373 -178.633 -63.3399 177.1143 57.4389 174.9345 55.3888 -64.2867 59.9299 -59.6159 -179.2913 -179.4645 0.5118 -0.0968 179.8795 179.5852 -0.4007 0.2434 -179.7425 -0.0853 179.9933 179.9383 0.0169 -0.2093 179.8191 179.7767 -0.1949 0.1208 -179.8575 -179.958 0.0637 0.0265 -179.9952 179.9979 -0.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6413 LenP2D= 21862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 8.87D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00309 0.00387 0.00403 0.00581 0.00667 0.01493 0.01954 0.02056 0.02082 0.02107 0.02107 0.02115 0.02119 0.02120 0.02141 0.03230 0.03447 0.04185 0.04662 0.04823 0.05138 0.05410 0.05427 0.05461 0.05519 0.05599 0.05814 0.06397 0.08476 0.12251 0.13831 0.15931 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16006 0.16028 0.16085 0.16254 0.17686 0.18319 0.19388 0.19789 0.21816 0.22002 0.22302 0.22750 0.23618 0.25630 0.26867 0.28463 0.29366 0.29544 0.30260 0.30731 0.31555 0.32058 0.32266 0.32919 0.33566 0.34049 0.34059 0.34105 0.34161 0.34200 0.34511 0.34682 0.34895 0.34955 0.35049 0.35099 0.41619 0.41936 0.45047 0.45749 0.45796 0.47001 0.48027 0.48976 0.86518 RFO step: Lambda=-7.74470574D-08. 1 2 3 0.00243127 0.00000363 0.00000000 0.00000340 0.00000092 0.00000092 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 R26 R27 R28 R29 R30 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.65501 1.88386 2.36791 2.99600 2.92980 2.92474 2.10024 2.89905 2.87392 2.08790 2.91986 2.09041 2.09106 2.68269 2.68099 2.09099 2.08954 2.08596 2.08816 2.08884 2.09197 2.66846 2.07410 2.67124 2.06901 2.67242 2.07098 2.67102 2.07107 2.07073 1.90119 1.98642 1.92365 1.81944 1.96130 1.87557 1.88881 1.96279 1.93671 1.84768 1.97432 1.88315 1.85012 1.97569 1.90088 1.91126 1.89719 1.91807 1.85684 2.05710 2.15433 2.07128 1.94037 1.94479 1.93534 1.88096 1.87832 1.88129 2.11031 1.93678 2.23594 1.95698 1.92945 1.93978 1.87369 1.88247 1.87825 2.11086 2.08442 2.08789 2.10119 2.08615 2.09581 2.09473 2.09172 2.09671 2.10387 2.08587 2.09345 2.08442 2.09857 2.10019 0.00638 3.13056 1.07896 -1.15220 3.13132 -2.98250 1.06952 -0.93014 -0.95912 3.09290 1.09324 -2.95177 -0.83930 1.18465 1.12935 -3.04135 -1.01741 -0.94663 1.16585 -3.09339 -1.24277 0.85584 2.95147 0.99281 3.09142 -1.09613 3.06102 -1.12356 0.97207 1.51021 -1.59777 -2.56183 0.61337 -0.52101 2.65419 -1.95017 1.17244 2.10813 -1.05245 0.04796 -3.11261 -1.14006 3.05299 0.96841 3.02856 0.93843 -1.14615 1.00293 -1.08720 3.11141 -3.10446 0.04415 0.00516 -3.12941 3.10802 -0.04221 0.00029 3.13325 -0.00557 -3.13862 3.12899 -0.00406 -0.00536 3.13645 -3.13827 0.00354 0.00045 -3.13578 3.13348 -0.00275 0.00498 3.14120 -3.13684 -0.00061 0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00001 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-0.00054 -0.00054 -0.00049 -0.00050 -0.00049 -0.00044 -0.00041 -0.00040 -0.00050 -0.00048 -0.00048 -0.00057 -0.00043 -0.00042 -0.00052 -0.00057 -0.00054 -0.00056 -0.00054 -0.00052 -0.00054 -0.00065 -0.00063 -0.00065 0.00063 0.00060 0.00062 0.00060 0.00063 0.00060 0.00047 0.00015 0.00050 0.00018 0.00043 0.00012 -0.00038 -0.00036 -0.00038 -0.00041 -0.00039 -0.00041 -0.00029 -0.00026 -0.00029 -0.00007 -0.00011 -0.00005 -0.00009 0.00006 0.00003 0.00004 0.00000 0.00002 -0.00003 0.00007 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00006 0.00007 -0.00001 -0.00003 0.00005 0.00000 0.00008 -0.00006 -0.00001 -0.00008 0.00002 -0.00003 -0.00012 -0.00004 0.00002 0.00040 -0.00010 -0.00011 0.00002 0.00005 -0.00012 0.00005 0.00006 0.00007 0.00002 0.00005 0.00005 0.00009 -0.00002 0.00006 -0.00008 -0.00002 -0.00006 0.00002 0.00005 0.00001 0.00002 0.00021 0.00000 -0.00004 -0.00026 0.00020 0.00007 0.00001 0.00016 -0.00011 -0.00012 0.00029 -0.00015 -0.00012 0.00009 -0.00022 -0.00006 -0.00002 0.00004 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-0.00256 -0.00250 -0.00240 -0.00236 -0.00230 -0.00249 -0.00245 -0.00239 0.00010 0.00024 -0.00018 -0.00005 -0.00018 -0.00007 0.00012 0.00024 0.00014 0.00010 0.00000 -0.00003 -0.00002 0.00010 -0.00013 -0.00002 -0.00003 -0.00008 0.00000 -0.00004 -0.00002 0.00002 -0.00014 -0.00010 2.65475 1.88383 2.36787 2.99614 2.92977 2.92471 2.10024 2.89899 2.87406 2.08791 2.91982 2.09043 2.09107 2.68257 2.68102 2.09100 2.08954 2.08593 2.08813 2.08885 2.09200 2.66843 2.07411 2.67114 2.06898 2.67233 2.07097 2.67102 2.07106 2.07073 1.90135 1.98639 1.92366 1.81923 1.96153 1.87554 1.88881 1.96291 1.93661 1.84754 1.97462 1.88307 1.84997 1.97584 1.90067 1.91123 1.89714 1.91812 1.85692 2.05709 2.15434 2.07127 1.94031 1.94478 1.93536 1.88096 1.87835 1.88131 2.11031 1.93673 2.23599 1.95702 1.92934 1.93987 1.87370 1.88248 1.87821 2.11087 2.08442 2.08787 2.10119 2.08612 2.09585 2.09474 2.09169 2.09673 2.10387 2.08587 2.09344 2.08441 2.09856 2.10021 0.00637 3.13018 1.07661 -1.15498 3.12885 -2.98456 1.06704 -0.93231 -0.96129 3.09031 1.09096 -2.95247 -0.84010 1.18380 1.12848 -3.04234 -1.01844 -0.94762 1.16475 -3.09454 -1.24554 0.85303 2.94869 0.99019 3.08876 -1.09876 3.05850 -1.12612 0.96954 1.51163 -1.59606 -2.56019 0.61531 -0.51945 2.65605 -1.94946 1.17275 2.10851 -1.05247 0.04837 -3.11260 -1.14266 3.05043 0.96592 3.02616 0.93607 -1.14845 1.00044 -1.08965 3.10902 -3.10436 0.04439 0.00498 -3.12945 3.10784 -0.04227 0.00041 3.13348 -0.00543 -3.13852 3.12899 -0.00410 -0.00538 3.13655 -3.13841 0.00352 0.00042 -3.13586 3.13348 -0.00279 0.00495 3.14122 -3.13698 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000014 0.009189 0.002431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.900495e-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 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 8 30 8 4 5 7 15 6 8 16 9 17 18 10 11 19 20 21 22 23 24 12 25 13 26 14 27 14 28 29 1.405 0.9969 1.253 1.5854 1.5504 1.5477 1.1114 1.5341 1.5208 1.1049 1.5451 1.1062 1.1065 1.4196 1.4187 1.1065 1.1057 1.1038 1.105 1.1054 1.107 1.4121 1.0976 1.4136 1.0949 1.4142 1.0959 1.4134 1.096 1.0958 -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 = -0.0001|-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 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 A44 A45 A46 A47 A48 A49 A50 A51 A52 8 4 4 4 5 5 7 3 3 3 6 6 8 3 3 3 9 9 17 4 4 10 3 3 3 19 19 20 1 1 2 5 5 5 22 22 23 6 6 12 6 6 13 10 10 14 11 11 14 12 12 13 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 30 5 7 15 7 15 15 6 8 16 8 16 16 9 17 18 17 18 18 10 11 11 19 20 21 20 21 21 2 4 4 22 23 24 23 24 24 12 25 25 13 26 26 14 27 27 14 28 28 13 29 29 108.9304 113.8132 110.2172 104.2465 112.3744 107.4624 108.2209 112.4593 110.9652 105.8643 113.1204 107.8965 106.0043 113.1986 108.9124 109.5073 108.7011 109.8972 106.3889 117.8632 123.4342 118.6753 111.175 111.4282 110.887 107.7709 107.6197 107.7902 120.9117 110.9694 128.1101 112.1265 110.5492 111.1412 107.3547 107.8576 107.6156 120.9434 119.4282 119.6272 120.3895 119.5276 120.0811 120.0191 119.8465 120.1326 120.543 119.5114 119.9456 119.4283 120.239 120.332 -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 = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 30 30 5 5 5 7 7 7 15 15 15 4 4 4 7 7 7 15 15 15 4 4 4 5 5 5 15 15 15 3 3 8 8 16 16 3 3 6 6 16 16 3 3 3 17 17 17 18 18 18 4 4 11 11 4 4 10 10 6 6 25 25 6 6 26 26 10 10 27 27 11 11 28 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 4 6 8 16 6 8 16 6 8 16 9 17 18 9 17 18 9 17 18 19 20 21 19 20 21 19 20 21 10 11 10 11 10 11 1 2 1 2 1 2 22 23 24 22 23 24 22 23 24 12 25 12 25 13 26 13 26 14 27 14 27 14 28 14 28 13 29 13 29 12 29 12 0.3655 179.368 61.8201 -66.0163 179.4116 -170.8845 61.2791 -53.293 -54.9535 177.2101 62.638 -169.1242 -48.0881 67.8753 64.7072 -174.2566 -58.2933 -54.2377 66.7984 -177.2382 -71.2057 49.0358 169.1068 56.8838 177.1253 -62.8037 175.3832 -64.3753 55.6957 86.5288 -91.5457 -146.7819 35.1436 -29.8515 152.0739 -111.7365 67.1758 120.787 -60.3007 2.748 -178.3397 -65.3209 174.9236 55.4861 173.5236 53.7681 -65.6694 57.4637 -62.2917 178.2707 -177.8727 2.5296 0.2959 -179.3019 178.0763 -2.4184 0.0165 179.5218 -0.319 -179.8298 179.2779 -0.2329 -0.3073 179.7054 -179.8099 0.2028 0.0258 -179.667 179.5352 -0.1576 0.2853 179.9777 -179.7275 -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|-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 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232247 0.000000 3.421621 3.173437 0.000000 2.355188 2.487393 1.561296 0.000000 4.229559 3.083722 1.539972 2.572866 0.000000 3.450269 3.140940 2.545304 1.512345 3.105366 0.000000 3.421370 3.704515 1.531360 2.524801 2.542969 3.870620 0.000000 1.380038 1.208385 2.526453 1.511362 3.029831 2.507932 3.015720 0.000000 5.591017 4.518469 2.548475 3.930844 1.525716 4.422487 3.103189 4.490232 0.000000 4.423700 4.513375 3.316418 2.504541 4.098141 1.404826 4.571524 3.741675 5.171359 0.000000 4.046915 3.021474 3.429033 2.551934 3.383259 1.401873 4.806783 2.921849 4.720381 2.424875 0.000000 5.619517 5.479651 4.551853 3.796835 5.066594 2.427799 5.900315 4.884134 6.047226 1.396813 2.796774 0.000000 5.327910 4.337280 4.635357 3.828133 4.511128 2.425504 6.084886 4.289788 5.669530 2.794939 1.397624 2.418517 0.000000 6.002483 5.411895 5.099658 4.317682 5.243372 2.805960 6.552166 5.108382 6.270573 2.423746 2.424767 1.398726 1.397854 0.000000 4.278636 4.184098 1.120169 2.162821 2.170064 2.692270 2.167024 3.463912 2.731023 2.986680 3.728124 4.146343 4.708439 4.884276 0.000000 2.301031 3.306231 2.178883 1.129716 3.519843 2.150549 2.663151 2.134269 4.720820 2.609160 3.400729 3.982473 4.538897 4.774120 2.495954 0.000000 4.580221 3.188712 2.177834 2.728072 1.109463 2.681377 3.493837 3.251294 2.160788 3.668064 2.616323 4.396399 3.570433 4.360277 2.551158 3.779779 0.000000 3.914649 2.447306 2.186725 2.875139 1.109582 3.584660 2.775282 2.739591 2.172821 4.784873 3.649423 5.770672 4.874585 5.812306 3.098431 3.853653 1.763046 0.000000 3.033857 3.227162 2.193043 2.846966 2.801567 4.282979 1.096387 2.747839 3.485640 5.206566 5.024256 6.528154 6.384859 7.035891 3.099915 3.092161 3.781618 2.579263 0.000000 3.360816 4.256737 2.192292 2.738120 3.507205 4.104787 1.095356 3.336112 4.098528 4.576258 5.236426 5.956481 6.476792 6.784950 2.537605 2.399132 4.342464 3.784714 1.766828 0.000000 4.497767 4.591435 2.178357 3.490039 2.814078 4.694420 1.097032 4.039473 2.788826 5.296049 5.584734 6.563359 6.799190 7.226825 2.493453 3.658727 3.848350 3.143238 1.761355 1.765193 0.000000 5.691640 4.851948 2.849747 4.332468 2.184812 5.112512 2.820450 4.773771 1.095972 5.866987 5.548831 6.873271 6.606506 7.205062 3.123284 4.976026 3.087952 2.532781 3.108644 3.812464 2.207712 0.000000 6.302411 4.902639 3.501081 4.731492 2.172107 5.059154 4.099720 5.115179 1.096693 5.879005 5.076486 6.604978 5.906253 6.621014 3.734042 5.629901 2.474195 2.515329 4.314436 5.135600 3.789619 1.764978 0.000000 6.141339 5.263085 2.803175 4.202999 2.184149 4.499424 3.485844 5.066192 1.095808 4.960847 4.925520 5.739121 5.710947 6.081681 2.523533 4.873695 2.546086 3.097476 4.131821 4.313014 3.085245 1.768971 1.766268 0.000000 4.520363 5.027678 3.345601 2.698062 4.437939 2.167787 4.349437 4.071421 5.378532 1.088431 3.414266 2.153702 3.883344 3.406839 2.832629 2.388249 4.242744 5.182543 5.109274 4.129924 5.027079 5.927311 6.223353 5.076003 0.000000 3.843009 2.291796 3.544320 2.780119 3.188706 2.170223 4.781634 2.618686 4.579994 3.420299 1.094123 3.890860 2.159138 3.412716 4.112959 3.769901 2.495344 3.129012 4.773916 5.350095 5.556954 5.353151 4.801197 5.014563 4.324733 0.000000 6.459345 6.510795 5.331861 4.660226 5.952292 3.413510 6.602198 5.834782 6.808020 2.156246 3.885724 1.088951 3.405990 2.159540 4.763809 4.664315 5.330385 6.730735 7.321092 6.544736 7.205553 7.606717 7.402432 6.366526 2.476112 4.979809 0.000000 6.002196 4.733834 5.458061 4.705057 5.094256 3.410398 6.893505 4.932113 6.202053 3.884321 2.155652 3.406996 1.089385 2.159846 5.617468 5.494914 4.085667 5.320547 7.091700 7.371956 7.584488 7.173092 6.263040 6.321253 4.972729 2.477372 4.307560 0.000000 7.043822 6.407290 6.149851 5.405682 6.217549 3.894019 7.616469 6.165159 7.157617 3.409584 3.410740 2.160447 2.160152 1.088060 5.877104 5.837207 5.276286 6.792746 8.113345 7.848169 8.257050 8.133682 7.427066 6.908656 4.303934 4.309461 2.488498 2.489730 0.000000 0.993387 2.357653 4.234677 3.255402 4.837817 4.263209 4.124022 1.989865 6.186997 5.312331 4.636438 6.437090 5.892183 6.688013 5.171454 3.294020 5.190753 4.320570 3.515691 4.129534 5.148694 6.236640 6.802295 6.847738 5.477418 4.247124 7.309312 6.437972 7.697708 0.000000 0.9142482 0.5005746 0.4246317 -9.91046 -9.90254 -9.90191 -9.90060 -9.90019 -9.89566 -9.88057 -9.87982 -9.87357 -1.03589 -0.94679 -0.79045 -0.75277 -0.69996 -0.67774 -0.66234 -0.63811 -0.58655 -0.55923 -0.54954 -0.52481 -0.50230 -0.46939 -0.44402 -0.42655 -0.41780 -0.40592 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3.666324 3.877157 3.198882 1.783886 1.785205 0.000000 5.834910 4.973950 2.911332 4.425473 2.212377 5.206192 2.885798 4.910542 1.105006 5.953735 5.647056 6.952472 6.694313 7.286827 3.186892 5.035269 3.104995 2.539809 3.129117 3.907292 2.300172 0.000000 6.483778 5.070363 3.537156 4.801319 2.192768 5.107468 4.160317 5.284639 1.105364 5.895477 5.139045 6.604646 5.942218 6.629386 3.750292 5.652481 2.474104 2.546994 4.357247 5.208708 3.871478 1.780883 0.000000 6.241539 5.383314 2.821000 4.246263 2.201529 4.561008 3.490488 5.175880 1.107021 4.992154 5.019591 5.770374 5.796969 6.140026 2.532895 4.849592 2.560903 3.111801 4.123685 4.337540 3.080303 1.787951 1.785485 0.000000 4.544416 5.039289 3.393846 2.706119 4.469923 2.179699 4.419094 4.072579 5.423184 1.097567 3.436644 2.175086 3.912635 3.439925 2.862455 2.370076 4.243127 5.217922 5.201292 4.196539 5.067047 6.018519 6.242728 5.094451 0.000000 3.991997 2.354364 3.602034 2.823036 3.279085 2.177746 4.859209 2.729860 4.695398 3.434956 1.094872 3.921530 2.179071 3.445551 4.156703 3.794265 2.608511 3.208942 4.849965 5.390269 5.657287 5.466345 4.909052 5.139711 4.342834 0.000000 6.558971 6.572471 5.394539 4.706493 5.985871 3.452995 6.685519 5.901700 6.839605 2.176088 3.922557 1.095916 3.437549 2.181050 4.809671 4.689038 5.336180 6.769573 7.425126 6.629965 7.254362 7.681078 7.389954 6.382883 2.500092 5.017411 0.000000 6.183298 4.825907 5.528747 4.771550 5.159890 3.446248 6.985505 5.063916 6.283087 3.911059 2.173831 3.436459 1.095961 2.178412 5.678128 5.543608 4.157865 5.376499 7.183805 7.443664 7.681233 7.261439 6.309296 6.424853 5.008563 2.502213 4.346097 0.000000 7.209651 6.501668 6.227244 5.477544 6.267883 3.945338 7.715920 6.284804 7.208536 3.442120 3.448135 2.182082 2.182408 1.095784 5.941523 5.889919 5.311600 6.841752 8.223393 7.941851 8.337299 8.212076 7.427097 6.967490 4.345833 4.350842 2.516184 2.513905 0.000000 0.996895 2.375775 4.249649 3.278538 4.936073 4.313860 4.127245 1.968886 6.295045 5.369119 4.737091 6.534691 6.022197 6.818831 5.155230 3.331996 5.307951 4.451937 3.565967 4.042136 5.176607 6.340153 6.951674 6.919474 5.496424 4.345622 7.401070 6.585106 7.843893 0.000000 0.8804355 0.4891540 0.4093350 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6400 LenP2D= 21713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.59D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.178246063130 -616.226628773759 -0.048382710630 -616.426441861009 -0.199813087250 -615.586048926151 0.840392934859 -616.420577783993 -0.834528857842 -616.516502665508 -0.095924881515 -616.517149691291 -0.000647025783 -616.517315444175 -0.000165752884 -616.517333988293 -0.000018544118 -616.517337459305 -0.000003471012 -616.517460504780 -0.000123045475 -616.517460869859 -0.000000365078 -616.517460752147 0.000000117712 -616.517460926795 -0.000000174648 -616.517460935299 -0.000000008504 -616.517460935782 -0.000000000482 -616.517460935845 -0.000000000063 -616.517460935829 0.000000000016 -616.517460936 18 6.140281390151e+02 -3.241864900200e+03 1.108761496942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.48796306e-02 8.03478384e-02 -4.79789740e-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 26 27 28 29 30 8 8 6 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 1 1 0.003930396 -0.018003803 -0.025126491 0.005040363 0.007431589 0.070275204 -0.000472209 0.002468672 -0.001201231 -0.001663667 -0.001333047 -0.015244615 -0.004295728 -0.000921549 0.005921358 0.005118710 -0.004541134 -0.002694161 0.005495867 0.004269135 -0.002904100 -0.003526752 -0.006078613 -0.053657858 0.002795319 0.002894299 0.003281583 0.000907205 0.000887013 -0.003464869 0.003484904 -0.002343931 0.010472460 -0.005816723 0.004326035 -0.008087581 -0.003855094 -0.000075525 0.008948510 -0.009871933 0.003005502 0.002479470 0.001291514 -0.004516377 0.003597123 0.001189427 0.004024413 0.014675803 0.001471199 0.000642639 -0.001680298 0.000113504 0.001345525 -0.002595198 0.001738258 -0.004605176 0.004511291 -0.001709987 -0.002827947 -0.006015205 0.002960776 0.003693383 -0.000995918 0.005741393 -0.000159250 -0.001446767 0.000502079 0.002405416 0.005264534 -0.003587874 0.004411040 -0.004455124 0.002769064 -0.000771300 -0.005208813 0.000224947 -0.000581348 -0.000596794 -0.002974003 0.001494629 -0.003560802 -0.001665459 -0.000129472 0.004113957 -0.005080066 0.001448900 0.000877986 -0.000255430 0.002140280 0.004516542 0.070275204 0.010787616 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.526285509984 -616.526315661732 -0.000030151748 -616.526490939365 -0.000175277633 -616.526489937224 0.000001002141 -616.526491529725 -0.000001592501 -616.526491560122 -0.000000030397 -616.526491663185 -0.000000103063 -616.526491666495 -0.000000003311 -616.526491666759 -0.000000000264 -616.526491666775 -0.000000000016 -616.526491666778 -0.000000000004 -616.526491667 11 6.133549496513e+02 -3.215615239783e+03 1.096046726910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 V V V V V V V V V V V V V V V V V V V V V V -18.812898 -18.769492 -10.039242 -9.926906 -9.920687 -9.913897 -9.907528 -9.906875 -9.906005 -9.905381 -9.900731 -9.884526 -9.883373 -9.878710 -1.018572 -0.937555 -0.783054 -0.746605 -0.696102 -0.673914 -0.659810 -0.635694 -0.582980 -0.557453 -0.546565 -0.524096 -0.499333 -0.464825 -0.443377 -0.423109 -0.415950 -0.403818 -0.402137 -0.385354 -0.377472 -0.374359 -0.364055 -0.360072 -0.339237 -0.337711 -0.331695 -0.319480 -0.315099 -0.301866 -0.299649 -0.286965 -0.283092 -0.275980 -0.273673 -0.232131 -0.225320 -0.219086 -0.058523 -0.037855 -0.036444 0.037590 0.086669 0.090934 0.092412 0.103305 0.111335 0.117655 0.123225 0.131480 0.136658 0.142080 0.145169 0.153157 0.154826 0.168500 0.172059 0.176519 0.189584 0.192781 0.201491 0.208496 0.217767 0.223227 0.225333 0.236349 0.246724 0.261662 0.272061 0.276726 0.284058 0.286798 0.291809 0.300396 0.306750 0.323066 0.331641 0.339462 0.353291 0.355127 0.364336 0.371983 0.381535 0.386809 0.398854 0.412350 0.417120 0.425582 0.433760 0.440925 0.451152 0.454185 0.473599 0.482305 0.495341 0.503847 0.514456 0.515940 0.536513 0.552894 0.585373 0.594399 0.614215 0.626526 0.629542 0.654592 0.668524 0.696603 0.714723 0.736300 0.760556 0.793681 0.819488 0.840708 0.857421 0.892547 0.911563 0.915420 0.919506 0.938574 0.976980 0.987867 1.014067 1.038377 1.055881 1.059577 1.081437 1.086560 1.091999 1.121102 1.133457 1.144532 1.157006 1.186395 1.232757 1.271807 1.276082 1.324144 1.356645 1.389500 1.411013 1.513685 1.650743 1.752613 22.317646 22.447639 22.530682 22.556103 22.558884 22.611788 22.643791 22.672711 22.676931 22.689382 22.703299 22.781406 41.459041 41.553168 29.115897 29.116752 15.956825 15.955554 15.955319 15.959458 15.955650 15.954880 15.956058 15.955830 15.954234 15.956535 15.957875 15.957541 2.507021 2.857105 1.464377 1.413861 1.470574 1.603706 1.513392 1.540151 1.527952 1.521047 1.467119 1.512162 1.387083 1.121443 1.518490 1.352172 1.771043 1.159360 1.447066 1.410976 1.219947 1.253255 1.474705 1.214209 1.659274 1.421575 1.185726 1.069925 1.193196 1.427973 1.362119 1.313525 1.506927 1.916411 1.444186 2.294070 1.161787 1.284158 2.222873 1.384359 1.544268 1.561145 1.341259 1.118988 1.455868 1.056286 1.064058 1.909543 1.276859 1.159249 1.159236 0.984239 1.242825 1.374519 1.242533 1.273343 1.181890 1.306019 1.495587 1.245297 1.229009 1.265117 0.987260 1.270247 1.218981 1.609300 1.292272 1.452604 1.508384 1.459595 1.371711 1.436995 1.426260 1.408402 1.585299 1.795210 1.448721 1.709005 1.981204 1.678757 1.632886 1.647908 1.793478 1.551975 2.033223 2.246027 1.708031 1.777940 2.290191 1.992123 2.094378 1.998386 2.387006 2.889584 2.168619 1.791023 1.878829 2.137851 1.883255 1.844411 2.415390 1.978008 2.829581 2.198624 2.422411 2.311662 2.043560 2.551894 2.291558 2.608902 2.459284 2.602437 2.616340 2.842983 2.854947 2.912016 3.018763 2.984714 2.994763 3.024142 2.731020 2.864071 2.836923 2.979071 2.888283 2.811251 2.707349 2.867160 2.789658 2.749778 2.638367 2.630088 2.850878 2.563913 2.678636 2.675489 2.757711 2.837419 2.768757 2.939948 2.917146 2.990858 4.717798 5.221240 57.408355 57.403335 57.410689 57.409445 57.406925 57.400328 57.393876 57.391038 57.383232 57.391838 57.395146 57.382456 105.853329 105.840071 6.133549496513D+02 PT1493.900S 2018-04-18T01:03:55.000+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 26 27 28 29 30 O O C 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 H H -0.419477 -0.211441 -0.030115 -0.315303 -0.388715 0.469928 -0.753649 0.113435 -0.729884 -0.445501 -0.399242 -0.233639 -0.257825 -0.245216 0.215558 0.251790 0.234546 0.230679 0.226276 0.221318 0.226514 0.217747 0.222809 0.211729 0.238780 0.288386 0.228492 0.230284 0.232319 0.369415 0.00000 -9.91390 -9.90753 -9.90688 -9.90601 -9.90538 -9.90073 -9.88453 -9.88337 -9.87871 -1.01857 -0.93756 -0.78305 -0.74660 -0.69610 -0.67391 -0.65981 -0.63569 -0.58298 -0.55745 -0.54657 -0.52410 -0.49933 -0.46483 -0.44338 -0.42311 -0.41595 -0.40382 -0.40214 -0.38535 -0.37747 -0.37436 -0.36405 -0.36007 -0.33924 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85932 0.95632 0.89270 1.22354 1.02459 1.18965 0.47162 0.24969 0.41579 1.13253 0.85915 0.97487 0.85755 1.05604 1.27001 1.05209 0.38512 0.44493 0.20988 1.17440 0.81407 0.72686 0.57425 0.84874 0.85005 0.88764 0.01150 0.05655 0.08072 1.17427 0.81393 0.71954 0.70123 0.87185 0.86110 0.91592 0.03510 0.05998 0.15804 1.17427 0.81424 0.72215 0.62822 0.91727 0.87582 0.87016 0.17073 0.09026 0.12082 1.17441 0.81392 0.75317 0.41912 0.87069 0.78665 0.91846 -0.10324 0.16409 -0.24686 1.17424 0.81430 0.72327 0.71161 0.87828 0.91922 0.91220 0.15904 0.22527 0.22336 1.17471 0.81379 0.80834 0.29469 0.72645 0.83356 0.84970 0.18148 0.11813 0.06991 1.17425 0.81436 0.72346 0.69439 0.90639 0.87719 0.91795 0.21078 0.15896 0.23775 1.17439 0.81403 0.75139 0.55582 0.90139 0.78667 0.92406 0.10009 0.22728 0.19943 1.17438 0.81400 0.75187 0.56284 0.91091 0.78081 0.92457 0.07870 0.23153 0.16220 1.17442 0.81414 0.75497 0.52448 0.90212 0.77926 0.92262 0.07210 0.22954 0.05653 1.17442 0.81411 0.75450 0.53244 0.89853 0.77423 0.93084 0.02628 0.20943 0.12693 1.17442 0.81417 0.75506 0.53574 0.91655 0.77991 0.90615 0.15130 0.22444 -0.01616 0.51530 0.27427 0.51229 0.23844 0.51543 0.25386 0.51224 0.26049 0.51083 0.26788 0.51095 0.27089 0.51157 0.26227 0.51269 0.27043 0.51075 0.26915 0.51068 0.28175 0.51655 0.25283 0.51159 0.20443 0.51620 0.25860 0.51607 0.25787 0.51591 0.25556 0.47333 0.15418 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 26 27 28 29 30 O O C 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 H H -0.415617 -0.242162 -0.024785 -0.310960 -0.383944 0.449603 -0.740796 0.129234 -0.715474 -0.434536 -0.391804 -0.230176 -0.241703 -0.241585 0.210428 0.249267 0.230706 0.227270 0.221291 0.218166 0.226161 0.216876 0.220099 0.207568 0.230619 0.283975 0.225199 0.226064 0.228529 0.372484 0.00000 4.56127288e-02 1.39072828e-01 -5.03932862e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1159 0.3535 -1.2809 1.3338 -78.7718 -81.9082 -84.1771 -4.1273 -1.9890 -0.8000 2.8472 -0.2891 -2.5581 -4.1273 -1.9890 -0.8000 -40.3468 -56.9132 -6.9092 12.4235 0.7594 2.2083 -23.9994 7.2333 2.1041 3.0378 -2275.4899 -948.2080 -578.5133 -50.4284 14.3319 -43.9514 -43.1876 12.4515 -18.3365 -559.3513 -483.9216 -309.4665 -20.5495 16.3373 19.9940 0 -616.5264917 5.236E-9 2.52E-5 2.116853,-0.2149705,-1.9018825,-3.0685759,-1.4787835,-0.5947717 C01 [X(C12H16O2)] 0.0456127 0.1390728 -0.5039329 @ -0.000001672 -0.000012173 -0.000027158 0.000008877 -0.000009483 -0.000038672 0.000054088 -0.000037046 0.000043169 -0.000047378 0.000116964 -0.000050466 -0.000014024 0.000029573 0.000031449 -0.000035404 -0.000025872 -0.000001631 0.000000378 0.000013434 -0.000020584 0.000013509 -0.000041043 0.000082151 0.000002121 -0.000015457 -0.000009943 0.000014283 0.000008429 0.000061286 -0.000046625 0.000021396 0.000009671 0.000005858 -0.000010449 0.000025696 0.000032384 -0.000005063 -0.000021508 0.000015706 0.000007123 -0.000014335 -0.000004665 -0.000015680 -0.000010713 -0.000010236 -0.000019936 0.000006504 0.000002571 0.000002383 -0.000016597 0.000016669 -0.000005155 -0.000027053 -0.000005736 -0.000008631 0.000010033 -0.000006466 -0.000023785 -0.000008216 -0.000011798 -0.000014107 -0.000014305 0.000005363 0.000002087 -0.000003063 -0.000007254 0.000006648 -0.000002965 0.000007505 0.000008383 -0.000028163 -0.000002259 -0.000012062 -0.000013683 -0.000000814 0.000020515 0.000002340 0.000005361 -0.000003251 0.000000285 0.000008432 0.000013860 0.000005349 0.000002862 0.000010061 0.000002134 -0.000001638 -0.000001665 0.000028990 176.12719999999996 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000295961 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23090.inp" -scrdir="/scratch/" chk=000295961-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 000295961 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 16 16 12 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 1 1 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 0 0 0 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 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 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| 0.000261 0.000064 0.069197 0.015334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.362266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.6871171456 172 400 172 52 52 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 30 30 30 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 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313622 0.000000 3.473342 3.196744 0.000000 2.411667 2.497045 1.585418 0.000000 4.371182 3.194521 1.550386 2.627189 0.000000 3.535886 3.158214 2.593334 1.534111 3.154109 0.000000 3.451958 3.733648 1.547707 2.569998 2.574082 3.938246 0.000000 1.404971 1.253045 2.559654 1.520815 3.159764 2.549240 3.040226 0.000000 5.735127 4.653608 2.584258 4.000232 1.545121 4.491152 3.143399 4.630607 0.000000 4.497998 4.542639 3.370077 2.530712 4.133046 1.419618 4.647918 3.778770 5.218363 0.000000 4.191011 3.076923 3.489554 2.600890 3.449635 1.418717 4.888137 3.022446 4.806456 2.441501 0.000000 5.732805 5.540959 4.615097 3.845006 5.104311 2.463903 5.985619 4.958754 6.088254 1.412086 2.826671 0.000000 5.491357 4.416356 4.702845 3.888573 4.569470 2.457621 6.174204 4.406080 5.741646 2.815119 1.413558 2.441712 0.000000 6.156363 5.494193 5.171733 4.381907 5.292239 2.849557 6.646641 5.216908 6.324234 2.447857 2.454925 1.414183 1.413442 0.000000 4.286634 4.192255 1.111400 2.148490 2.161722 2.719271 2.169402 3.465243 2.755691 3.020371 3.772851 4.191619 4.762776 4.941424 0.000000 2.342289 3.308624 2.166094 1.104868 3.531770 2.148480 2.694655 2.111909 4.740584 2.613152 3.428937 4.009126 4.579697 4.818215 2.430485 0.000000 4.735968 3.322147 2.176955 2.769253 1.106198 2.715052 3.516275 3.395390 2.169591 3.674015 2.685374 4.408193 3.626079 4.392640 2.524570 3.771109 0.000000 4.091743 2.580419 2.184922 2.933567 1.106541 3.627073 2.803990 2.894524 2.185314 4.821308 3.705345 5.811369 4.925549 5.859679 3.081998 3.889323 1.771681 0.000000 3.125121 3.261802 2.203849 2.918102 2.818310 4.361989 1.106504 2.804024 3.501286 5.300810 5.109281 6.630938 6.478787 7.141449 3.101138 3.179409 3.801577 2.594682 0.000000 3.282009 4.220281 2.206463 2.740945 3.538846 4.147783 1.105735 3.273222 4.156561 4.644250 5.290951 6.037587 6.547682 6.870545 2.553487 2.401771 4.359571 3.808400 1.787136 0.000000 4.543252 4.665473 2.198195 3.533570 2.859296 4.757195 1.103842 4.094573 2.840311 5.349526 5.672207 6.622117 6.886644 7.304484 2.487835 3.666324 3.877157 3.198882 1.783886 1.785205 0.000000 5.834910 4.973951 2.911332 4.425474 2.212377 5.206192 2.885798 4.910542 1.105007 5.953735 5.647056 6.952472 6.694313 7.286827 3.186893 5.035269 3.104995 2.539809 3.129117 3.907293 2.300173 0.000000 6.483778 5.070363 3.537156 4.801319 2.192768 5.107467 4.160317 5.284639 1.105365 5.895476 5.139044 6.604646 5.942217 6.629386 3.750292 5.652481 2.474103 2.546993 4.357247 5.208709 3.871478 1.780883 0.000000 6.241539 5.383314 2.821000 4.246263 2.201529 4.561008 3.490487 5.175880 1.107021 4.992154 5.019591 5.770374 5.796969 6.140026 2.532896 4.849592 2.560903 3.111800 4.123685 4.337540 3.080303 1.787951 1.785486 0.000000 4.544417 5.039289 3.393847 2.706119 4.469923 2.179699 4.419094 4.072580 5.423183 1.097567 3.436645 2.175085 3.912635 3.439924 2.862455 2.370077 4.243127 5.217922 5.201293 4.196540 5.067047 6.018520 6.242728 5.094451 0.000000 3.991997 2.354363 3.602033 2.823036 3.279084 2.177746 4.859208 2.729859 4.695397 3.434956 1.094872 3.921530 2.179071 3.445552 4.156703 3.794265 2.608510 3.208941 4.849965 5.390269 5.657286 5.466344 4.909051 5.139711 4.342834 0.000000 6.558970 6.572470 5.394538 4.706492 5.985871 3.452994 6.685518 5.901699 6.839604 2.176088 3.922557 1.095915 3.437548 2.181049 4.809671 4.689037 5.336180 6.769573 7.425126 6.629965 7.254361 7.681078 7.389953 6.382882 2.500091 5.017411 0.000000 6.183298 4.825908 5.528747 4.771551 5.159891 3.446248 6.985505 5.063916 6.283087 3.911060 2.173831 3.436459 1.095962 2.178412 5.678128 5.543608 4.157866 5.376499 7.183806 7.443665 7.681233 7.261440 6.309297 6.424853 5.008563 2.502214 4.346096 0.000000 7.209651 6.501667 6.227244 5.477544 6.267883 3.945337 7.715919 6.284803 7.208536 3.442120 3.448134 2.182082 2.182408 1.095784 5.941522 5.889919 5.311600 6.841752 8.223393 7.941851 8.337298 8.212076 7.427097 6.967489 4.345833 4.350842 2.516183 2.513905 0.000000 0.996895 2.375776 4.249649 3.278537 4.936074 4.313860 4.127246 1.968886 6.295045 5.369119 4.737091 6.534690 6.022197 6.818831 5.155230 3.331995 5.307951 4.451938 3.565967 4.042136 5.176607 6.340154 6.951674 6.919474 5.496424 4.345623 7.401069 6.585106 7.843892 0.000000 C12H16O2 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 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:9,7,5,14,12,13,10,11,3,6,4,8,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:30OO1CCCC3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s1s2s4;s5;s6;s6;s10;s11;s12s13;s3;s4;s5;s5;s7;s7;s7;s9;s9;s9;s10;s11;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8804356 0.4891541 0.4093351 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= 6786 NPrTT= 34272 LenC2= 6400 LenP2D= 21713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 9.59D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.197333204006 -616.203992487058 -0.006659283052 -616.394209740658 -0.190217253601 -615.669657963777 0.724551776882 -616.458104651114 -0.788446687337 -616.525226052603 -0.067121401490 -616.526166221863 -0.000940169259 -616.526288742008 -0.000122520145 -616.526301579031 -0.000012837023 -616.526511975913 -0.000210396882 -616.526511607338 0.000000368575 -616.526512398468 -0.000000791131 -616.526512512736 -0.000000114268 -616.526512578948 -0.000000066212 -616.526512581385 -0.000000002437 -616.526512581472 -0.000000000087 -616.526512581467 0.000000000004 -616.526512581478 -0.000000000011 -616.526512581 18 6.133548461843e+02 -3.215615219357e+03 1.096046743446e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282456. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.27D+02 7.69D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 6.71D+01 1.49D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.61D-01 5.91D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 8.74D-05 7.72D-04. 48 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.07D-08 9.71D-06. 3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 1.34D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 4.43D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 413 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.780 12.381 107.151 -2.915 1.337 127.615 255.067 34.673 162.468 -4.313 3.716 274.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1490.800S 2018-04-18T01:10:16.000+02:00 -18.81289 -18.76948 -10.03923 -9.92690 -9.92070 -9.91390 -9.90754 -9.90688 -9.90601 -9.90539 -9.90074 -9.88453 -9.88337 -9.87871 -1.01856 -0.93755 -0.78306 -0.74661 -0.69610 -0.67392 -0.65981 -0.63570 -0.58298 -0.55745 -0.54657 -0.52410 -0.49933 -0.46483 -0.44337 -0.42311 -0.41595 -0.40382 -0.40214 -0.38535 -0.37748 -0.37436 -0.36405 -0.36007 -0.33924 -0.33771 -0.33170 -0.31949 -0.31510 -0.30187 -0.29965 -0.28696 -0.28309 -0.27597 -0.27367 -0.23212 -0.22533 -0.21909 -0.05851 -0.03786 -0.03645 0.03759 0.08666 0.09093 0.09241 0.10330 0.11133 0.11766 0.12322 0.13148 0.13665 0.14207 0.14517 0.15315 0.15483 0.16850 0.17206 0.17651 0.18958 0.19278 0.20150 0.20849 0.21777 0.22322 0.22533 0.23636 0.24672 0.26165 0.27205 0.27672 0.28406 0.28679 0.29181 0.30040 0.30674 0.32306 0.33161 0.33946 0.35331 0.35514 0.36433 0.37198 0.38157 0.38679 0.39884 0.41234 0.41711 0.42556 0.43376 0.44089 0.45115 0.45420 0.47360 0.48231 0.49534 0.50384 0.51446 0.51592 0.53649 0.55287 0.58537 0.59440 0.61422 0.62653 0.62952 0.65461 0.66856 0.69660 0.71472 0.73630 0.76058 0.79366 0.81954 0.84073 0.85743 0.89255 0.91157 0.91541 0.91950 0.93856 0.97695 0.98787 1.01407 1.03840 1.05588 1.05958 1.08143 1.08656 1.09197 1.12110 1.13344 1.14453 1.15700 1.18639 1.23275 1.27181 1.27609 1.32415 1.35665 1.38950 1.41101 1.51371 1.65073 1.75262 22.31764 22.44764 22.53068 22.55609 22.55887 22.61178 22.64378 22.67271 22.67693 22.68938 22.70330 22.78140 41.45906 41.55318 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 26 27 28 29 30 O O C 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 H H -0.415653 -0.242206 -0.024658 -0.311324 -0.383920 0.449562 -0.740916 0.129497 -0.715554 -0.434466 -0.391847 -0.230161 -0.241733 -0.241558 0.210457 0.249321 0.230691 0.227265 0.221314 0.218214 0.226191 0.216900 0.220109 0.207586 0.230616 0.284010 0.225202 0.226076 0.228508 0.372476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.043177 -0.242206 0.185799 -0.062003 0.074037 0.449562 -0.075197 0.129497 -0.070959 -0.203850 -0.107836 -0.004959 -0.015657 -0.013050 0.00000 -4.66433216e-02 1.02988370e-01 5.12492874e-01 1.57780195e+02 1.23807105e+01 1.07151235e+02 -2.91455926e+00 1.33681874e+00 1.27614552e+02 -7.7926 -0.0003 0.0001 0.0005 5.1644 16.3915 35.7085 46.6738 58.1033 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.6278 46.6257 58.0298 69.3812 98.3040 147.0617 149.5162 200.2991 224.8676 243.7740 286.5304 297.7692 311.2228 336.2446 406.6359 413.1633 469.5169 505.7607 574.6024 616.1080 635.9913 670.2404 709.0845 727.0987 742.3673 779.1106 791.2207 843.8881 860.7305 892.3081 922.1007 944.4575 964.6618 984.2956 988.8150 990.4062 1002.7664 1029.6206 1040.1970 1047.2907 1081.7337 1101.8549 1132.3640 1164.7589 1172.6980 1194.9162 1198.6458 1229.8148 1245.9514 1274.9168 1282.6397 1324.8945 1333.9840 1351.7913 1371.9881 1389.7830 1391.4107 1398.0620 1443.1086 1465.8097 1476.4280 1479.3844 1482.5580 1484.7199 1495.9128 1590.8573 1611.5889 1652.5439 2960.4112 2975.9916 2978.1398 2993.5114 3031.4102 3043.7229 3067.0187 3070.5796 3079.9630 3086.7273 3113.4427 3126.2161 3139.4453 3153.1722 3164.5294 3498.4613 4.5954 3.7280 2.3845 3.4002 3.6079 4.2129 4.5629 1.0311 3.6211 1.4818 2.5259 3.7871 4.0390 4.1677 2.8796 2.1633 3.2943 3.1692 3.7754 6.2527 1.4274 4.3423 1.9216 3.6652 2.1506 1.4206 1.9516 3.5609 1.2549 2.9599 1.6733 1.7217 1.2393 1.3700 2.0740 4.4200 1.3111 2.2305 2.6366 2.6980 1.6276 1.7949 2.1805 2.0321 1.0586 1.1234 2.3140 1.4099 1.4834 1.2148 1.3267 1.3598 1.3292 1.4700 2.4338 1.2192 2.7294 1.2091 2.1275 1.0587 1.0465 1.0857 2.0972 1.0674 1.0514 5.9750 5.9408 7.8370 1.0832 1.0365 1.0368 1.0602 1.0844 1.0999 1.0995 1.0990 1.0999 1.0978 1.0873 1.0866 1.0924 1.0952 1.1009 1.0637 0.0034 0.0048 0.0047 0.0096 0.0205 0.0537 0.0601 0.0244 0.1079 0.0519 0.1222 0.1978 0.2305 0.2776 0.2805 0.2176 0.4279 0.4776 0.7344 1.3984 0.3402 1.1493 0.5693 1.1417 0.6983 0.5081 0.7198 1.4941 0.5478 1.3885 0.8383 0.9049 0.6795 0.7820 1.1948 2.5544 0.7767 1.3932 1.6808 1.7435 1.1221 1.2840 1.6473 1.6243 0.8578 0.9450 1.9589 1.2564 1.3568 1.1634 1.2859 1.4063 1.3936 1.5826 2.6992 1.3874 3.1133 1.3924 2.6105 1.3402 1.3441 1.3999 2.7159 1.3863 1.3862 8.9095 9.0908 12.6097 5.5930 5.4084 5.4180 5.5975 5.8710 6.0037 6.0935 6.1048 6.1477 6.1627 6.2098 6.2568 6.3437 6.4155 6.4956 7.6704 1.7944 0.0509 0.8511 0.2142 0.3491 0.2967 1.5421 0.0305 1.2510 0.1197 0.3097 1.7283 0.8871 3.2158 0.0121 0.4442 9.1783 0.4278 51.7942 1.6714 128.7769 9.5364 54.5235 9.6884 42.8703 19.8994 6.3634 2.3123 0.1282 6.9562 2.8631 1.6734 8.9510 0.5897 3.8538 0.5850 0.3440 9.1870 167.0159 154.0052 10.3505 10.0472 14.5239 9.6612 0.2033 0.6490 0.1626 2.1614 2.0035 3.6987 7.2988 3.8726 11.6176 7.7217 14.8985 15.4958 11.0481 14.4160 11.5416 4.4856 12.8912 8.8015 24.3534 16.3024 4.4495 2.0981 10.1155 153.5980 15.3303 38.4616 32.2820 11.6329 8.1653 3.3502 10.1869 69.2985 57.8558 36.0365 8.6490 1.2915 27.3689 16.0005 22.9029 21.5615 8 8 6 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 1 1 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