Gaussian 09 GINC-KIMIK2035 CBGUSER 000227868 EM64L-G09RevD.01 7-Jan-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:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5624.inp" -scrdir="/scratch/" chk=000227868.chk nprocshared=4 mem=7GB #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 000227868 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 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 13 13 14 14 14 12 13 12 4 5 6 15 7 8 16 17 18 19 20 21 10 22 11 23 10 11 12 24 25 14 26 27 28 29 30 1.3777 1.4707 1.2129 1.5179 1.5332 1.5332 1.1218 1.4047 1.4048 1.0957 1.0957 1.0964 1.0964 1.0957 1.0957 1.3945 1.089 1.3941 1.0888 1.4045 1.4036 1.4785 1.0937 1.0933 1.5134 1.1037 1.1037 1.0965 1.0987 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 6 3 3 7 3 3 3 16 16 17 3 3 3 19 19 20 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 1 1 2 1 1 1 14 14 26 13 13 13 28 28 29 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 5 6 15 6 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 2 9 9 14 26 27 26 27 27 28 29 30 29 30 30 116.4565 110.3661 110.3615 108.9294 111.545 107.7657 107.767 119.5671 121.0071 119.4259 112.0297 111.0894 111.2675 107.2952 107.3046 107.6275 111.2675 111.0897 112.029 107.6276 107.3043 107.2957 120.3832 120.1296 119.4872 120.4217 119.813 119.7653 119.9826 118.3048 121.7127 119.8935 120.633 119.4735 119.8931 120.6439 119.463 120.7657 110.9366 128.2977 103.824 107.6359 107.6357 113.6945 113.6945 109.8379 111.1896 111.3892 111.3895 107.9895 107.9896 106.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 5 5 6 6 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 8 8 3 3 7 7 4 4 22 22 4 4 23 23 11 11 12 12 10 10 12 12 10 10 11 11 1 1 1 26 26 26 27 27 27 1 1 1 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 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 2 9 14 26 27 7 8 7 8 7 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 1 2 1 2 28 29 30 28 29 30 28 29 30 -0.0027 -179.9981 -179.9979 -59.1684 59.1728 -118.1502 61.8518 118.0978 -61.9001 -0.0256 179.9764 -64.5499 175.4646 55.5707 58.515 -61.4705 178.6356 176.6141 56.6286 -63.2652 -55.5837 -175.478 64.5361 -178.6512 61.4545 -58.5314 63.2504 -56.6438 -176.6298 -179.9983 0.0017 -0.0003 179.9997 179.9986 -0.0015 0.0006 -179.9994 -0.0005 179.9988 179.9996 -0.0011 -0.0002 180.0 179.9998 0.0 0.0009 -179.9984 180.0 0.0007 -0.0005 179.9993 -179.9996 0.0002 179.9758 -0.0192 -0.025 179.98 -179.9973 -59.4945 59.4996 63.3413 -176.1559 -57.1617 -63.3363 57.1664 176.1606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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= 6106 LenP2D= 20352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.30D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00333 0.00529 0.00589 0.00757 0.01050 0.01355 0.01412 0.01741 0.01987 0.02030 0.02063 0.02076 0.02097 0.02100 0.02116 0.02121 0.03828 0.04858 0.05403 0.05460 0.05466 0.05551 0.05555 0.05587 0.05700 0.05815 0.05823 0.11022 0.13497 0.14991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16047 0.16149 0.16891 0.18188 0.21889 0.22356 0.22703 0.23416 0.24128 0.25000 0.25018 0.26152 0.27352 0.28915 0.29127 0.30841 0.31358 0.31410 0.32765 0.33281 0.33302 0.33827 0.33902 0.34081 0.34110 0.34117 0.34160 0.34168 0.34176 0.34292 0.34400 0.34447 0.34925 0.34951 0.37813 0.41358 0.41623 0.44857 0.45299 0.45616 0.47803 0.50031 0.80679 RFO step: Lambda=-1.31892114D-06. 1 2 3 0.00161270 0.00000244 0.00000000 0.00000090 0.00000040 0.00000040 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 2.64859 2.82053 2.37602 2.89127 2.93356 2.93357 2.09497 2.68211 2.68702 2.08980 2.08977 2.08775 2.08775 2.08977 2.08980 2.66244 2.07273 2.65993 2.07202 2.67924 2.68286 2.81555 2.06948 2.06678 2.88292 2.08875 2.08875 2.08875 2.08545 2.08545 2.01774 1.94650 1.94643 1.87663 1.93524 1.87768 1.87769 2.10681 2.11433 2.06205 1.93938 1.92727 1.94179 1.88069 1.88198 1.89065 1.94179 1.92728 1.93936 1.89065 1.88197 1.88071 2.11474 2.08131 2.08714 2.11485 2.08956 2.07877 2.08292 2.06282 2.13744 2.09637 2.11685 2.06997 2.09545 2.10958 2.07816 2.13686 1.95855 2.18777 1.86449 1.89210 1.89210 1.96455 1.96455 1.88373 1.91548 1.93626 1.93627 1.89100 1.89100 1.89262 0.00041 3.14115 3.14157 -1.02033 1.02030 -2.05488 1.08676 2.05413 -1.08741 -0.00036 3.14128 -1.10364 3.09360 0.99357 1.07679 -1.00916 -3.10919 3.12566 1.03971 -1.06032 -0.99370 -3.09374 1.10348 3.10902 1.00898 -1.07699 1.06015 -1.03988 -3.12585 -3.14155 0.00005 0.00000 -3.14159 3.14156 -0.00004 0.00001 -3.14159 -0.00002 -3.14159 3.14157 0.00000 0.00000 3.14157 -3.14158 -0.00001 0.00003 -3.14158 -3.14156 0.00001 -0.00002 3.14159 3.14157 0.00000 -3.14127 -0.00056 0.00032 3.14103 -3.14157 -1.05241 1.05245 1.06683 -3.12719 -1.02234 -1.06679 1.02237 3.12723 -0.00037 0.00004 0.00047 -0.00003 0.00009 0.00009 0.00005 0.00009 -0.00002 -0.00007 -0.00007 -0.00004 -0.00004 -0.00007 -0.00007 0.00002 -0.00004 0.00006 -0.00003 -0.00001 0.00010 -0.00035 0.00000 -0.00002 -0.00013 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 0.00025 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00005 -0.00004 0.00014 -0.00009 0.00000 0.00005 -0.00005 0.00005 -0.00001 -0.00004 0.00015 -0.00001 -0.00015 -0.00005 -0.00003 -0.00003 0.00005 0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00004 0.00004 0.00005 -0.00004 -0.00004 -0.00003 -0.00008 0.00019 0.00024 -0.00011 0.00007 0.00007 0.00003 -0.00007 -0.00003 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00011 -0.00001 -0.00010 -0.00002 -0.00004 -0.00003 -0.00027 -0.00002 0.00000 0.00005 -0.00002 -0.00002 0.00003 -0.00008 -0.00008 -0.00001 0.00006 0.00006 0.00003 -0.00008 -0.00004 -0.00004 0.00000 0.00005 -0.00005 -0.00008 -0.00009 -0.00002 0.00007 0.00004 0.00009 -0.00002 -0.00009 -0.00008 0.00009 0.00004 0.00007 0.00005 -0.00006 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00010 -0.00010 -0.00002 0.00010 -0.00008 -0.00002 0.00002 0.00000 -0.00033 0.00037 -0.00004 0.00020 -0.00003 -0.00003 0.00000 0.00000 -0.00013 -0.00015 0.00003 0.00003 -0.00001 -0.00001 0.00012 0.00004 -0.00004 0.00000 0.00009 -0.00010 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00063 0.00065 0.00061 0.00070 0.00072 0.00068 0.00059 0.00061 0.00057 -0.00061 -0.00065 -0.00063 -0.00067 -0.00072 -0.00070 -0.00056 -0.00061 -0.00059 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 0.00004 -0.00003 0.00004 -0.00003 0.00000 -0.00010 0.00010 -0.00009 -0.00019 0.00001 0.00009 -0.00001 0.00019 -0.00078 0.00007 0.00061 -0.00013 0.00033 0.00033 0.00014 0.00023 -0.00001 -0.00018 -0.00020 -0.00010 -0.00010 -0.00020 -0.00017 0.00006 -0.00009 0.00014 -0.00006 0.00000 0.00027 -0.00104 0.00001 -0.00004 -0.00045 -0.00007 -0.00007 0.00002 -0.00006 -0.00006 0.00081 0.00011 0.00011 0.00013 0.00002 -0.00020 -0.00020 -0.00013 0.00019 -0.00006 0.00020 0.00008 -0.00018 0.00013 -0.00017 -0.00008 -0.00017 0.00008 0.00020 -0.00008 -0.00016 0.00013 0.00018 -0.00016 -0.00001 -0.00015 -0.00010 0.00026 -0.00017 0.00056 -0.00040 -0.00004 0.00037 -0.00033 0.00025 -0.00003 -0.00022 0.00070 -0.00008 -0.00062 -0.00050 -0.00059 -0.00055 0.00053 0.00052 0.00050 -0.00018 0.00026 0.00025 -0.00015 -0.00016 -0.00004 -0.00202 0.00203 0.00001 0.00002 -0.00001 0.00018 0.00018 -0.00002 -0.00002 0.00008 0.00008 -0.00039 -0.00074 -0.00058 -0.00014 -0.00050 -0.00034 -0.00049 -0.00085 -0.00069 0.00063 0.00079 0.00045 0.00039 0.00055 0.00020 0.00074 0.00090 0.00055 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00006 -0.00002 0.00006 -0.00003 -0.00005 0.00003 -0.00005 0.00003 -0.00010 -0.00002 -0.00011 -0.00002 0.00009 0.00002 0.00010 0.00002 -0.00202 0.00218 -0.00202 0.00217 -0.00004 -0.00018 0.00011 0.00071 0.00057 0.00086 -0.00074 -0.00088 -0.00059 -0.00086 0.00027 0.00085 -0.00024 0.00040 0.00039 0.00017 0.00016 -0.00005 -0.00024 -0.00025 -0.00016 -0.00016 -0.00025 -0.00024 -0.00005 -0.00010 0.00004 -0.00008 -0.00003 0.00024 -0.00132 -0.00002 -0.00004 -0.00040 -0.00009 -0.00009 0.00005 -0.00014 -0.00014 0.00080 0.00017 0.00018 0.00016 -0.00006 -0.00024 -0.00024 -0.00013 0.00023 -0.00010 0.00012 -0.00001 -0.00020 0.00021 -0.00013 0.00001 -0.00019 -0.00001 0.00012 0.00002 -0.00013 0.00021 0.00023 -0.00022 -0.00001 -0.00012 -0.00011 0.00023 -0.00016 0.00066 -0.00050 -0.00007 0.00048 -0.00041 0.00023 -0.00001 -0.00022 0.00037 0.00029 -0.00066 -0.00030 -0.00063 -0.00058 0.00052 0.00052 0.00037 -0.00033 0.00029 0.00028 -0.00017 -0.00017 0.00008 -0.00198 0.00200 0.00001 0.00011 -0.00011 0.00017 0.00017 -0.00001 -0.00001 0.00008 0.00008 0.00024 -0.00009 0.00003 0.00056 0.00022 0.00034 0.00010 -0.00024 -0.00012 0.00003 0.00014 -0.00018 -0.00029 -0.00017 -0.00050 0.00018 0.00029 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00006 -0.00002 0.00006 -0.00003 -0.00005 0.00003 -0.00005 0.00003 -0.00010 -0.00002 -0.00010 -0.00002 0.00009 0.00002 0.00010 0.00002 -0.00197 0.00214 -0.00198 0.00214 -0.00004 -0.00028 0.00021 0.00062 0.00038 0.00087 -0.00065 -0.00089 -0.00040 2.64773 2.82080 2.37687 2.89103 2.93396 2.93397 2.09514 2.68227 2.68698 2.08956 2.08952 2.08759 2.08759 2.08952 2.08956 2.66238 2.07263 2.65997 2.07194 2.67921 2.68310 2.81423 2.06947 2.06674 2.88252 2.08866 2.08866 2.08880 2.08531 2.08531 2.01854 1.94667 1.94661 1.87679 1.93518 1.87744 1.87745 2.10668 2.11456 2.06194 1.93950 1.92726 1.94159 1.88090 1.88185 1.89067 1.94159 1.92727 1.93948 1.89067 1.88184 1.88092 2.11496 2.08109 2.08713 2.11473 2.08946 2.07900 2.08276 2.06348 2.13694 2.09630 2.11732 2.06957 2.09568 2.10957 2.07794 2.13723 1.95884 2.18711 1.86419 1.89148 1.89151 1.96507 1.96507 1.88409 1.91515 1.93655 1.93655 1.89084 1.89083 1.89270 -0.00157 -3.14004 3.14158 -1.02022 1.02019 -2.05471 1.08693 2.05412 -1.08742 -0.00028 3.14136 -1.10339 3.09351 0.99360 1.07735 -1.00893 -3.10885 3.12575 1.03947 -1.06044 -0.99368 -3.09360 1.10329 3.10873 1.00881 -1.07748 1.06033 -1.03959 -3.12589 -3.14157 0.00004 -0.00002 3.14158 3.14157 -0.00003 0.00003 -3.14158 0.00004 3.14157 -3.14156 -0.00003 -0.00005 -3.14159 3.14155 0.00001 -0.00006 3.14158 3.14152 -0.00001 0.00007 -3.14158 -3.14152 0.00002 3.13994 0.00158 -0.00166 -3.14002 3.14158 -1.05268 1.05266 1.06745 -3.12681 -1.02147 -1.06744 1.02148 3.12682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000071 0.005959 0.001613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.374578e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 13 13 13 14 14 14 12 13 12 4 5 6 15 7 8 16 17 18 19 20 21 10 22 11 23 10 11 12 24 25 14 26 27 28 29 30 1.4016 1.4926 1.2573 1.53 1.5524 1.5524 1.1086 1.4193 1.4219 1.1059 1.1059 1.1048 1.1048 1.1059 1.1059 1.4089 1.0968 1.4076 1.0965 1.4178 1.4197 1.4899 1.0951 1.0937 1.5256 1.1053 1.1053 1.1053 1.1036 1.1036 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 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 12 4 4 4 5 5 6 3 3 7 3 3 3 16 16 17 3 3 3 19 19 20 4 4 10 4 4 11 10 10 11 7 7 9 8 8 9 1 1 2 1 1 1 14 14 26 13 13 13 28 28 29 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 5 6 15 6 15 15 7 8 8 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 11 23 23 11 12 12 9 24 24 9 25 25 2 9 9 14 26 27 26 27 27 28 29 30 29 30 30 115.6077 111.5261 111.5224 107.5229 110.8811 107.5832 107.5834 120.7115 121.1419 118.1465 111.1182 110.4243 111.2564 107.7556 107.8293 108.3263 111.2562 110.425 111.117 108.3264 107.8288 107.7567 121.1654 119.2505 119.5841 121.1721 119.7232 119.1047 119.3425 118.1911 122.4664 120.1129 121.2864 118.6007 120.0606 120.8698 119.0696 122.4331 112.2168 125.3501 106.8273 108.4096 108.4091 112.5604 112.5603 107.9295 109.7489 110.9396 110.9399 108.3465 108.3465 108.4389 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 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 13 13 12 12 12 5 5 6 6 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 8 8 3 3 7 7 4 4 22 22 4 4 23 23 11 11 12 12 10 10 12 12 10 10 11 11 1 1 1 26 26 26 27 27 1 1 1 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 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 12 12 13 13 13 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 2 9 14 26 27 7 8 7 8 7 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 10 22 10 22 11 23 11 23 9 24 9 24 9 25 9 25 7 24 7 24 8 25 8 25 1 2 1 2 28 29 30 28 29 30 28 29 0.0238 -180.0253 179.999 -58.4604 58.4587 -117.7361 62.2666 117.6932 -62.3041 -0.0205 179.9822 -63.2338 177.2502 56.9274 61.6955 -57.8205 -178.1433 179.087 59.571 -60.7518 -56.9349 -177.2582 63.2246 178.1337 57.8104 -61.7068 60.7423 -59.581 -179.0982 -179.9974 0.0028 0.0 180.0002 179.9981 -0.0025 0.0007 -179.9999 -0.0013 180.0 -180.0015 -0.0002 -0.0001 -180.0013 180.0005 -0.0007 0.0019 180.0006 180.0019 0.0006 -0.0012 -180.0001 -180.0012 -0.0001 180.0185 -0.0323 0.0185 -180.0323 180.0014 -60.2985 60.301 61.1248 -179.1751 -58.5755 -61.1227 58.5774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.253569 0.000000 6.452364 6.599629 0.000000 4.967210 5.108197 1.517877 0.000000 7.012097 7.370096 1.533225 2.504909 0.000000 7.012336 7.369681 1.533229 2.504843 2.535377 0.000000 4.775944 4.302225 2.526137 1.404709 3.570541 3.570083 0.000000 4.104243 4.841316 2.544449 1.404781 3.095840 3.096167 2.426021 0.000000 2.353643 2.424831 4.322721 2.804917 5.069134 5.068999 2.422647 2.421539 0.000000 3.649543 2.910085 3.813161 2.428829 4.735252 4.734849 1.394466 2.800244 1.404463 0.000000 2.710189 3.662508 3.825267 2.429004 4.387447 4.387621 2.800888 1.394057 1.403598 2.431638 0.000000 1.377671 1.212891 5.800581 4.282987 6.505199 6.505043 3.761146 3.788361 1.478500 2.475412 2.517492 0.000000 1.470698 2.667480 7.913293 6.418902 8.462584 8.462793 6.123582 5.572796 3.719763 4.890373 4.179047 2.422043 0.000000 2.348835 4.130485 8.545136 7.123743 8.960823 8.961361 7.091370 6.050907 4.680393 5.998321 4.720188 3.645462 1.513413 0.000000 7.070396 6.874810 1.121815 2.160369 2.158443 2.158463 2.579946 3.452464 4.797717 3.973367 4.589372 6.238783 8.498009 9.272322 0.000000 6.765333 7.456867 2.193551 2.815573 1.095721 2.799784 4.077746 2.879970 5.092004 5.059825 4.153058 6.472669 8.201467 8.522704 3.093148 0.000000 8.099073 8.415239 2.181778 3.464203 1.095652 2.808718 4.453377 4.128718 6.127522 5.705318 5.454905 7.575482 9.553009 10.037253 2.477235 1.764902 0.000000 6.897662 7.104346 2.184590 2.733551 1.096421 3.494431 3.497630 3.366887 4.959857 4.556783 4.456901 6.322342 8.301495 8.875407 2.524023 1.765627 1.769226 0.000000 6.898305 7.103779 2.184593 2.733566 3.494433 1.096420 3.496902 3.367608 4.959806 4.556187 4.457417 6.322260 8.302087 8.876586 2.523946 3.806125 3.818953 4.342123 0.000000 8.099269 8.414911 2.181786 3.464165 2.808596 1.095652 4.453076 4.128914 6.127424 5.705039 5.455011 7.575362 9.553186 10.037702 2.477361 3.165543 2.637912 3.818927 1.769227 0.000000 6.765360 7.456210 2.193546 2.815369 2.799900 1.095722 4.077170 2.880158 5.091647 5.059235 4.153041 6.472275 8.201456 8.523067 3.093163 2.618352 3.165926 3.806139 1.765625 1.764909 0.000000 5.747584 4.968855 2.726707 2.166771 3.806709 3.806034 1.089015 3.415654 3.407206 2.150694 3.889894 4.625236 7.034735 8.085923 2.305281 4.545331 4.500373 3.678387 3.677181 4.499908 4.544618 0.000000 4.738673 5.787679 2.751209 2.163316 2.970401 2.971119 3.413365 1.088848 3.407811 3.889092 2.153165 4.667694 6.170374 6.411096 3.826962 2.407583 3.904799 3.449801 3.451075 3.905241 2.408370 4.316992 0.000000 4.013669 2.610312 4.691952 3.423810 5.635981 5.635431 2.166810 3.893927 2.163416 1.093736 3.419200 2.666658 5.025984 6.311975 4.652284 6.055557 6.554295 5.363863 5.362967 6.553901 6.054827 2.487820 4.982772 0.000000 2.346792 3.948574 4.708938 3.423554 5.111572 5.111901 3.894133 2.166192 2.162165 3.418860 1.093298 2.735687 3.716516 3.940683 5.567802 4.673193 6.163859 5.212350 5.213147 6.164072 4.673364 4.983122 2.491874 4.315603 0.000000 2.089145 2.619025 8.259268 6.759811 8.977351 8.718627 6.341729 6.022841 4.031935 5.059792 4.653556 2.673685 1.103655 2.202480 8.773463 8.787846 10.052714 8.873614 8.420440 9.812925 8.514338 7.185308 6.683251 5.056166 4.308550 0.000000 2.089141 2.619047 8.259228 6.759773 8.718628 8.977502 6.341567 6.022949 4.031928 5.059613 4.653719 2.673712 1.103655 2.202479 8.773246 8.514772 9.812906 8.420077 8.873954 10.052833 8.787961 7.185068 6.683440 5.055876 4.308889 1.806329 0.000000 3.334268 4.816788 9.631674 8.199052 10.046186 10.046713 8.109069 7.144892 5.687580 6.960649 5.806545 4.535561 2.166156 1.096457 10.340878 9.605643 11.124634 9.935851 9.937014 11.125081 9.605989 9.078081 7.503577 7.177579 5.036822 2.584020 2.583987 0.000000 2.595257 4.541678 8.357773 6.993124 8.588671 8.845700 7.088362 5.849847 4.747677 6.096891 4.595266 3.907967 2.170341 1.098693 9.139509 8.076172 9.655853 8.453566 8.896160 9.894270 8.357564 8.110591 6.108618 6.514375 3.734092 3.112783 2.550520 1.775795 0.000000 2.595304 4.541683 8.357880 6.993226 8.845039 8.589341 7.088559 5.849810 4.747736 6.097085 4.595173 3.907985 2.170343 1.098691 9.139777 8.356854 9.893746 8.894863 8.455074 9.656433 8.076489 8.110851 6.108492 6.514633 3.733785 2.550497 3.112785 1.775795 1.762872 0.000000 1.7090748 0.2874395 0.2608501 -9.91555 -9.91074 -9.90803 -9.90776 -9.90418 -9.90386 -9.88914 -9.88319 -9.88318 -1.01884 -0.93460 -0.79512 -0.74126 -0.70769 -0.68350 -0.67486 -0.62135 -0.59916 -0.56145 -0.55515 -0.51601 -0.50411 -0.47653 -0.43867 -0.43747 -0.41176 -0.40066 -0.39171 -0.38467 -0.38281 -0.37618 -0.37380 -0.36428 -0.34811 -0.34389 -0.34235 -0.32527 -0.31344 -0.31192 -0.30051 -0.29685 -0.28871 -0.28357 -0.25131 -0.23283 -0.22436 -0.22252 -0.07239 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8.384024 6.870963 8.886068 9.139275 6.408826 6.131317 4.083535 5.103377 4.750156 2.701902 1.105319 2.200677 8.861012 8.666943 9.990088 8.615719 9.058627 10.216785 8.936333 7.248703 6.801728 5.063273 4.422754 1.787644 0.000000 3.395579 4.865358 9.864909 8.407572 10.333946 10.333615 8.243802 7.368033 5.794625 7.050645 5.999342 4.583533 2.165331 1.105317 10.522693 9.895419 11.420312 10.241334 10.240911 11.419979 9.894898 9.201378 7.758900 7.205935 5.269844 2.548621 2.548606 0.000000 2.678867 4.656361 8.650691 7.263134 8.929168 9.181794 7.298052 6.120600 4.913109 6.261837 4.832111 4.006167 2.179132 1.103573 9.390879 8.406769 10.005950 8.817137 9.251467 10.232801 8.684923 8.317184 6.398382 6.627655 3.995410 3.114905 2.549852 1.790947 0.000000 2.678893 4.656220 8.650237 7.262746 9.181450 8.928479 7.297695 6.120260 4.912924 6.261568 4.831875 4.006198 2.179137 1.103573 9.390479 8.684685 10.232461 9.251144 8.816533 10.005213 8.405842 8.316805 6.398032 6.627426 3.995276 2.549847 3.114908 1.790948 1.790575 0.000000 1.7082725 0.2751446 0.2508602 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. 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= 6090 LenP2D= 20179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.92D-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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.200465033167 -616.231402445385 -0.030937412218 -616.419299609159 -0.187897163774 -615.681393492072 0.737906117088 -616.446090069109 -0.764696577037 -616.523367343280 -0.077277274171 -616.524565603364 -0.001198260084 -616.524643596311 -0.000077992948 -616.524656964413 -0.000013368102 -616.524879523699 -0.000222559285 -616.524879396244 0.000000127455 -616.524879805480 -0.000000409236 -616.524879838615 -0.000000033135 -616.524879876081 -0.000000037465 -616.524879876821 -0.000000000741 -616.524879876840 -0.000000000019 -616.524879876858 -0.000000000018 -616.524879877 17 6.140648825326e+02 -3.143434588252e+03 1.059453581006e+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= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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. 5.33288616e-01 -8.05663127e-01 -1.36837472e-04 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 0.004215497 -0.018261646 0.000000453 -0.023729702 0.064802073 0.000012055 0.002617503 0.007333711 -0.000006742 0.013333598 0.005366183 -0.000008228 0.003843924 -0.000275408 -0.005173349 0.003848719 -0.000269003 0.005171334 0.000609151 0.004071655 -0.000001247 0.001236195 -0.005069256 0.000002681 -0.006153908 0.006385493 0.000003856 -0.004208044 0.010046693 0.000001664 -0.004798182 -0.011609695 0.000003058 0.023439368 -0.044465208 -0.000015659 0.001723496 -0.001285276 0.000000377 -0.005633160 -0.006006741 -0.000001449 -0.005072640 -0.006401755 0.000006878 -0.002991063 -0.005864959 0.000899547 0.006947040 -0.000520137 0.000450074 -0.001845780 0.002996838 -0.004539651 -0.001844154 0.003003486 0.004536726 0.006947760 -0.000521620 -0.000451640 -0.002993033 -0.005863290 -0.000890592 0.003983173 0.002977615 -0.000001844 0.001344196 -0.004518650 0.000000681 -0.002049460 0.000364775 -0.000000269 -0.000483189 0.000755025 -0.000000794 -0.004190850 0.000897195 -0.000954130 -0.004190343 0.000896964 0.000954860 -0.005942930 0.000249083 0.000000511 0.001018041 0.000393827 -0.004061653 0.001018778 0.000392029 0.004062491 0.064802073 0.009967883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.532484127149 -616.532534975714 -0.000050848565 -616.532507028250 0.000027947464 -616.532541001245 -0.000033972995 -616.532778487010 -0.000237485766 -616.532778474859 0.000000012152 -616.532778731419 -0.000000256561 -616.532778772448 -0.000000041029 -616.532778812870 -0.000000040422 -616.532778813236 -0.000000000366 -616.532778813369 -0.000000000133 -616.532778813386 -0.000000000018 -616.532778813 12 6.133749903595e+02 -3.118243134393e+03 1.047295851071e+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= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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 -18.798391 -18.751240 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0.442873 0.459609 0.473745 0.488894 0.513036 0.527446 0.531332 0.532129 0.578086 0.612789 0.630731 0.640856 0.673927 0.689936 0.724277 0.729210 0.754761 0.779801 0.830980 0.843206 0.866787 0.868407 0.889156 0.922615 0.938961 0.947235 0.953337 0.979304 0.982231 1.023742 1.031678 1.057899 1.065800 1.080181 1.081290 1.083613 1.103038 1.105027 1.124621 1.126430 1.175009 1.208538 1.215390 1.227324 1.268145 1.280484 1.362057 1.395360 1.487619 1.676304 1.762149 22.298443 22.483996 22.495860 22.547659 22.576672 22.609151 22.619427 22.621557 22.668052 22.680037 22.735728 22.786336 41.521709 41.563156 29.115729 29.117162 15.956177 15.959768 15.953582 15.955603 15.958731 15.954187 15.954331 15.953946 15.954835 15.956609 15.956565 15.957786 2.478645 2.806159 1.487180 1.456690 1.518829 1.616663 1.577924 1.349569 1.605845 1.531699 1.440939 1.559974 1.397192 1.432031 1.265501 1.115786 1.293351 1.495517 1.774557 1.330008 1.190858 1.213245 1.125155 1.348074 1.251386 0.994534 1.496348 1.078974 1.206346 1.347308 1.247585 1.929889 1.400468 1.404501 2.209413 1.189365 1.362848 2.452128 1.824786 1.385572 1.931978 2.208325 1.100192 1.226093 1.039586 1.742038 1.116443 0.991007 1.126380 1.240192 0.971093 1.149022 1.304432 1.294195 1.090974 1.383371 1.119864 1.538448 1.017045 1.084521 1.207599 1.646323 1.361047 1.283332 1.294834 1.395376 1.702746 1.092557 1.691367 1.323361 1.287251 1.434600 1.447617 1.367723 1.676919 1.301806 1.629531 1.303380 1.481196 1.076933 1.567324 1.318713 2.158156 2.139545 1.501371 2.078800 1.954614 2.338226 2.181575 2.066911 2.110788 2.184121 2.359172 1.585671 2.418254 1.612110 2.396419 2.425333 1.617914 2.162176 1.643319 2.203237 2.530404 3.242884 2.433077 1.907153 1.832487 2.686855 2.668863 2.388666 2.316911 2.605032 2.739822 2.970385 2.959843 2.726834 2.944496 3.037943 3.178578 2.920959 2.839148 2.981906 2.917145 2.721218 2.990755 2.469569 2.719139 2.637472 2.608312 2.861288 2.562950 2.562778 2.922903 2.768988 2.710003 2.721472 2.530222 2.741588 2.925033 2.804694 2.887275 2.986791 5.049025 5.401560 57.410049 57.411770 57.404863 57.407318 57.406934 57.396382 57.397216 57.386364 57.390641 57.382423 57.399803 57.382329 105.849193 105.840253 6.133749903595D+02 PT663.100S Sun Jan 7 09:04:26 2018 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 -0.282598 -0.232055 -0.233489 0.580240 -0.705224 -0.705203 -0.471621 -0.394631 0.219065 -0.362726 -0.363915 0.172177 -0.222861 -0.685377 0.208673 0.214044 0.218872 0.232234 0.232233 0.218868 0.214071 0.244774 0.239573 0.266055 0.270895 0.227023 0.227021 0.212502 0.230692 0.230687 0.00000 -9.92110 -9.91427 -9.91243 -9.91146 -9.90874 -9.90871 -9.89432 -9.88815 -9.88814 -0.99825 -0.92053 -0.78817 -0.73570 -0.70351 -0.67980 -0.67311 -0.61783 -0.59742 -0.56016 -0.55336 -0.51764 -0.50265 -0.47156 -0.43663 -0.43121 -0.40997 -0.39916 -0.39177 -0.38191 -0.37661 -0.37537 -0.36896 -0.36391 -0.34937 -0.34256 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22.57667 22.60915 22.61943 22.62156 22.66805 22.68004 22.73573 22.78634 41.52171 41.56316 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 -18.79839 -18.75124 -10.02130 -9.95301 -9.92184 -9.92110 -9.91427 -9.91243 -9.91146 -9.90874 -9.90871 -9.89432 -9.88815 -9.88814 -0.99825 -0.92053 -0.78817 -0.73570 -0.70351 -0.67980 -0.67311 -0.61783 -0.59742 -0.56016 -0.55336 -0.51764 -0.50265 -0.47156 -0.43663 -0.43121 -0.40997 -0.39916 -0.39177 -0.38191 -0.37661 -0.37537 -0.36896 -0.36391 -0.34937 -0.34256 -0.34155 -0.32528 -0.31211 -0.31121 -0.29876 -0.29725 -0.29135 -0.28463 -0.25047 -0.23147 -0.22386 -0.22158 -0.07949 -0.04179 0.00822 0.05903 0.08441 0.09071 0.09873 0.10422 0.10724 0.10855 0.10949 0.13011 0.14372 0.14631 0.16128 0.16281 0.16490 0.16499 0.17325 0.17696 0.18393 0.19016 0.19157 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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 1.13241 0.85927 0.94991 0.90356 1.00820 1.14654 1.25878 0.21283 0.34514 0.47242 1.13253 0.85917 0.97446 0.85850 1.26140 1.09369 1.02147 0.39974 0.27256 0.38698 1.17432 0.81409 0.72224 0.61228 0.85595 0.90887 0.85468 0.09241 0.16404 0.03775 1.17447 0.81394 0.76126 0.40039 0.91102 0.91833 0.73015 -0.15861 -0.31166 0.19996 1.17427 0.81433 0.72640 0.69149 0.91390 0.90431 0.88010 0.21233 0.20799 0.16502 1.17427 0.81433 0.72640 0.69148 0.91390 0.90435 0.88004 0.21233 0.20809 0.16492 1.17439 0.81402 0.75040 0.56453 0.92563 0.92494 0.76431 0.13824 0.14299 0.25642 1.17436 0.81400 0.74925 0.55231 0.92054 0.93356 0.76552 0.05702 0.17143 0.25194 1.17433 0.81392 0.75246 0.46991 0.88239 0.92961 0.80313 -0.06163 -0.22456 0.23638 1.17441 0.81398 0.75436 0.56380 0.92566 0.94715 0.73061 0.06625 0.14962 0.22274 1.17440 0.81396 0.75211 0.58066 0.93685 0.93493 0.73348 0.07717 0.12778 0.22806 1.17461 0.81383 0.80354 0.24075 0.90976 0.80771 0.73138 0.06433 0.09761 0.17784 1.17444 0.81422 0.75043 0.59698 0.66021 0.93600 0.97807 0.03115 0.07979 0.19912 1.17422 0.81436 0.72602 0.68213 0.91580 0.86917 0.93471 0.19711 0.13036 0.23122 0.51780 0.27121 0.51133 0.27710 0.51072 0.27485 0.51067 0.26026 0.51067 0.26026 0.51072 0.27485 0.51133 0.27708 0.51583 0.24681 0.51643 0.25124 0.51076 0.22135 0.51240 0.22099 0.51288 0.25866 0.51289 0.25867 0.50746 0.28088 0.50884 0.26199 0.50884 0.26199 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 -0.289066 -0.260490 -0.236632 0.560744 -0.690139 -0.690121 -0.455850 -0.389937 0.224049 -0.348565 -0.359400 0.178628 -0.220384 -0.675094 0.210992 0.211568 0.214432 0.229074 0.229072 0.214430 0.211588 0.237358 0.232333 0.267888 0.266618 0.228457 0.228446 0.211661 0.229170 0.229170 0.00000 5.07798333e-01 -8.26282223e-01 1.32440743e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2907 -2.1002 0.0003 2.4651 -68.4482 -84.7151 -86.2673 8.2271 -0.0020 -0.0016 11.3620 -4.9049 -6.4571 8.2271 -0.0020 -0.0016 -50.8280 10.1226 -0.0128 15.1158 -19.7172 0.0074 -11.5290 6.8938 -0.0049 0.0024 -4413.4452 -717.2405 -275.3340 96.3753 0.0522 29.9634 0.0318 0.1115 0.0436 -977.3471 -867.5421 -174.1354 -0.0026 0.0423 -1.5291 0 -616.5327788 8.095E-9 1.558E-4 8.4473569,-3.6466788,-4.800678,6.1166732,-0.0014538,-0.0011851 C01 [X(C12H16O2)] 0.5077983 -0.8262822 0.0001324 @ 0.000213702 0.000410638 -0.000028948 -0.000098772 0.000479443 -0.000040623 -0.000169516 0.000079883 -0.000000362 0.000075116 -0.000126587 -0.000000782 0.000089897 -0.000100347 -0.000059141 0.000089806 -0.000099957 0.000059301 -0.000019510 0.000067972 0.000002432 0.000035026 -0.000070718 0.000002882 -0.000436979 0.000331217 -0.000028096 0.000089290 0.000002080 -0.000004929 0.000005616 -0.000049110 -0.000005632 0.000258069 -0.000995355 0.000104757 -0.000341228 -0.000147195 -0.000002093 0.000183019 0.000110281 -0.000000857 0.000053279 0.000031134 0.000000248 0.000021227 0.000068084 -0.000021988 -0.000071416 0.000015778 -0.000016510 0.000005057 -0.000023736 0.000034282 0.000005043 -0.000023800 -0.000034337 -0.000071423 0.000015953 0.000016418 0.000021560 0.000067566 0.000021602 -0.000013952 -0.000037433 0.000000549 0.000015891 0.000037179 0.000000603 -0.000046428 -0.000020639 0.000000038 0.000000682 0.000022292 0.000000160 0.000086049 -0.000010567 0.000003310 0.000083139 -0.000011273 -0.000002667 -0.000007052 -0.000011969 0.000000329 -0.000027802 -0.000005667 0.000029757 -0.000027389 -0.000005146 -0.000029707 176.12719999999996 AuxInfo=1/0/N:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000227868 EM64L-G09RevD.01 7-Jan-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:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26595.inp" -scrdir="/scratch/" chk=000227868-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 000227868 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| 0.000993 0.000155 0.003721 0.001083 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.612344e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 841.0395136106 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:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331424 0.000000 6.567587 6.653860 0.000000 5.071176 5.152503 1.529994 0.000000 7.161298 7.461309 1.552375 2.548281 0.000000 7.161179 7.460860 1.552380 2.548228 2.556884 0.000000 4.850004 4.303838 2.563864 1.419309 3.632112 3.631743 0.000000 4.191324 4.890747 2.571554 1.421912 3.157177 3.157428 2.437272 0.000000 2.400721 2.443047 4.384736 2.854749 5.161919 5.161799 2.449386 2.449251 0.000000 3.704345 2.895852 3.865123 2.463561 4.814368 4.814030 1.408900 2.819597 1.417795 0.000000 2.783768 3.717603 3.869529 2.464759 4.464388 4.464514 2.820409 1.407574 1.419707 2.449168 0.000000 1.401574 1.257334 5.873813 4.343976 6.610605 6.610476 3.796206 3.831491 1.489924 2.495172 2.550764 0.000000 1.492562 2.735854 8.043344 6.535481 8.632064 8.631763 6.198330 5.683637 3.773503 4.941111 4.276065 2.449582 0.000000 2.423521 4.229010 8.788508 7.347312 9.249677 9.249436 7.257370 6.276154 4.813280 6.125860 4.919218 3.724575 1.525574 0.000000 7.156400 6.891835 1.108612 2.142729 2.163024 2.163032 2.593779 3.453600 4.833175 4.001298 4.607488 6.284788 8.592346 9.473749 0.000000 6.891004 7.535650 2.206779 2.842294 1.105873 2.831900 4.119070 2.921443 5.159478 5.115725 4.206086 6.554026 8.354900 8.802160 3.096079 0.000000 8.252130 8.512207 2.197940 3.506379 1.105858 2.790114 4.523653 4.186156 6.225076 5.793136 5.531403 7.686884 9.727566 10.331770 2.499768 1.786551 0.000000 7.077145 7.217649 2.207709 2.794309 1.104788 3.525653 3.571499 3.454404 5.079798 4.655311 4.564977 6.455960 8.498251 9.187151 2.519476 1.786526 1.792143 0.000000 7.077076 7.216953 2.207711 2.794297 3.525649 1.104789 3.570897 3.454921 5.079701 4.654785 4.565322 6.455851 8.497864 9.186887 2.519418 3.853025 3.802964 4.384107 0.000000 8.252012 8.511843 2.197954 3.506352 2.790046 1.105858 4.523410 4.186307 6.224986 5.792900 5.531478 7.686784 9.727286 10.331518 2.499853 3.164307 2.566258 3.802963 1.792146 0.000000 6.890711 7.535018 2.206768 2.842137 2.831976 1.105873 4.118608 2.921596 5.159193 5.115246 4.206075 6.553724 8.354408 8.801737 3.096075 2.658281 3.164555 3.853039 1.786519 1.786564 0.000000 5.825776 4.962636 2.760024 2.176891 3.858405 3.857871 1.096842 3.432690 3.440710 2.171160 3.917249 4.665573 7.108120 8.247394 2.323330 4.582821 4.565481 3.731542 3.730588 4.565116 4.582255 0.000000 4.824210 5.847621 2.779859 2.184053 3.031006 3.031577 3.435087 1.096467 3.437349 3.916022 2.164465 4.712169 6.289053 6.653628 3.835451 2.452640 3.958118 3.535552 3.536523 3.958474 2.453281 4.344592 0.000000 4.045096 2.555891 4.750491 3.461155 5.719225 5.718778 2.187882 3.914577 2.167018 1.095125 3.434166 2.669166 5.042787 6.390244 4.693065 6.114560 6.650620 5.463688 5.462941 6.650299 6.113976 2.519192 5.010937 0.000000 2.419406 4.023179 4.751319 3.458495 5.187396 5.187652 3.914051 2.181097 2.172691 3.435793 1.093693 2.767334 3.829599 4.166161 5.584845 4.727021 6.238121 5.322072 5.322649 6.238286 4.727169 5.010879 2.502140 4.328560 0.000000 2.119312 2.673760 8.383526 6.870522 9.139101 8.885139 6.408392 6.130946 4.083283 5.103020 4.749886 2.701921 1.105319 2.200679 8.860559 8.936307 10.216553 9.058644 8.614679 9.989177 8.665771 7.248241 6.801369 5.062950 4.422604 0.000000 2.119307 2.674025 8.384025 6.870963 8.886068 9.139275 6.408826 6.131317 4.083535 5.103378 4.750156 2.701902 1.105319 2.200678 8.861012 8.666944 9.990088 8.615720 9.058628 10.216785 8.936333 7.248703 6.801727 5.063274 4.422754 1.787644 0.000000 3.395579 4.865358 9.864909 8.407572 10.333947 10.333615 8.243802 7.368033 5.794625 7.050645 5.999342 4.583532 2.165331 1.105317 10.522693 9.895419 11.420312 10.241334 10.240912 11.419979 9.894898 9.201378 7.758900 7.205935 5.269845 2.548621 2.548606 0.000000 2.678867 4.656361 8.650691 7.263134 8.929168 9.181793 7.298052 6.120600 4.913109 6.261838 4.832111 4.006167 2.179132 1.103573 9.390880 8.406770 10.005951 8.817137 9.251467 10.232801 8.684923 8.317184 6.398381 6.627655 3.995411 3.114905 2.549851 1.790947 0.000000 2.678892 4.656219 8.650237 7.262746 9.181450 8.928479 7.297695 6.120259 4.912924 6.261568 4.831875 4.006198 2.179136 1.103573 9.390479 8.684685 10.232461 9.251144 8.816534 10.005212 8.405841 8.316805 6.398032 6.627426 3.995276 2.549846 3.114907 1.790948 1.790575 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:14,5,6,13,7,8,10,11,3,4,9,12,2,1/E:(2,3)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:30OO1CC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;;s7s9;s8s9;s1s2s9;s1;s13;s3;s5;s5;s5;s6;s6;s6;s7;s8;s10;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7082725 0.2751446 0.2508602 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= 6090 LenP2D= 20179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.92D-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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.217742134073 -616.204954090800 0.012788043272 -616.392899127214 -0.187945036414 -615.835105348333 0.557793778881 -616.487824203825 -0.652718855492 -616.530025957772 -0.042201753947 -616.532430846466 -0.002404888694 -616.532526597712 -0.000095751246 -616.532537512842 -0.000010915130 -616.532778188045 -0.000240675202 -616.532777875200 0.000000312844 -616.532778433264 -0.000000558063 -616.532778486105 -0.000000052842 -616.532778533585 -0.000000047479 -616.532778534332 -0.000000000747 -616.532778534400 -0.000000000069 -616.532778534409 -0.000000000008 -616.532778534398 0.000000000011 -616.532778534 18 6.133749898114e+02 -3.118243126775e+03 1.047295844818e+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=113282498. 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= 3.46D+02 1.42D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.03D+02 2.21D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 3.15D-01 6.32D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 1.05D-04 1.27D-03. 53 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 1.03D-08 2.06D-05. 7 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 9.93D-13 1.14D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 7.14D-16 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.65D-15 Solved reduced A of dimension 422 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.416 -3.099 132.862 -0.004 -0.003 84.628 322.704 -14.576 279.126 -0.005 -0.003 126.763 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1212.200S Sun Jan 7 09:09:35 2018 -18.79839 -18.75124 -10.02130 -9.95301 -9.92184 -9.92110 -9.91427 -9.91243 -9.91146 -9.90874 -9.90871 -9.89432 -9.88815 -9.88814 -0.99825 -0.92053 -0.78817 -0.73570 -0.70351 -0.67980 -0.67311 -0.61783 -0.59742 -0.56016 -0.55336 -0.51764 -0.50265 -0.47156 -0.43663 -0.43121 -0.40997 -0.39916 -0.39177 -0.38191 -0.37661 -0.37537 -0.36896 -0.36391 -0.34937 -0.34256 -0.34155 -0.32528 -0.31211 -0.31121 -0.29876 -0.29725 -0.29135 -0.28463 -0.25047 -0.23147 -0.22387 -0.22158 -0.07949 -0.04179 0.00822 0.05903 0.08441 0.09071 0.09873 0.10422 0.10724 0.10855 0.10949 0.13011 0.14372 0.14632 0.16128 0.16281 0.16490 0.16499 0.17325 0.17696 0.18393 0.19016 0.19157 0.19732 0.20300 0.21118 0.21470 0.21869 0.23891 0.24989 0.25261 0.26698 0.27088 0.27175 0.27540 0.28874 0.29001 0.29524 0.30473 0.31443 0.32035 0.32728 0.34853 0.34899 0.36226 0.36391 0.38191 0.38945 0.39116 0.40082 0.40872 0.42818 0.42880 0.43844 0.44258 0.44287 0.45961 0.47375 0.48889 0.51304 0.52745 0.53133 0.53213 0.57809 0.61279 0.63073 0.64086 0.67393 0.68994 0.72428 0.72921 0.75476 0.77980 0.83098 0.84321 0.86679 0.86841 0.88916 0.92261 0.93896 0.94723 0.95334 0.97930 0.98223 1.02374 1.03168 1.05790 1.06580 1.08018 1.08129 1.08361 1.10304 1.10503 1.12462 1.12643 1.17501 1.20854 1.21539 1.22732 1.26814 1.28048 1.36206 1.39536 1.48762 1.67630 1.76215 22.29844 22.48400 22.49586 22.54766 22.57667 22.60915 22.61943 22.62156 22.66805 22.68004 22.73573 22.78634 41.52171 41.56316 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 -0.289068 -0.260489 -0.236621 0.560739 -0.690147 -0.690129 -0.455849 -0.389929 0.224048 -0.348572 -0.359392 0.178627 -0.220389 -0.675085 0.210991 0.211570 0.214433 0.229075 0.229073 0.214431 0.211589 0.237357 0.232330 0.267890 0.266617 0.228458 0.228447 0.211659 0.229168 0.229169 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 -0.289068 -0.260489 -0.025630 0.560739 -0.035069 -0.035036 -0.218492 -0.157599 0.224048 -0.080682 -0.092775 0.178627 0.236517 -0.005089 0.00000 5.03905239e-01 -8.28671355e-01 1.32593088e-04 2.06416191e+02 -3.09916900e+00 1.32862041e+02 -4.07430444e-03 -2.93531301e-03 8.46276003e+01 -7.7549 -0.0012 -0.0008 -0.0005 1.5434 4.1143 24.7891 44.8373 61.0305 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 24.4405 44.5002 61.0079 81.4977 81.5464 118.6796 181.1128 194.8811 220.6749 234.2643 249.0622 249.9325 279.6596 336.0585 358.6630 370.4889 408.4902 475.4317 484.0252 538.9933 601.7390 634.1008 687.6452 735.9501 767.0193 798.9293 799.1471 848.3310 860.0855 867.1005 890.0523 919.0147 956.4397 986.0133 994.9793 1009.1470 1023.1132 1050.5103 1062.2502 1111.6924 1112.3221 1115.1330 1135.6877 1155.9568 1186.0874 1222.7518 1246.8732 1247.7799 1293.1989 1307.1296 1326.4900 1358.3759 1378.2015 1391.6803 1397.9991 1398.1946 1413.6847 1462.1740 1466.7818 1468.2410 1474.2611 1479.7784 1484.0076 1487.0294 1501.8303 1573.5582 1618.4060 1619.4469 2974.9814 2977.3351 2982.3709 2994.5577 3008.0582 3065.4729 3068.3986 3075.2447 3078.4602 3082.5092 3091.5916 3105.5779 3123.7897 3128.2367 3158.1701 3172.4508 2.7676 3.4519 2.4281 3.8012 5.6356 2.5395 3.1577 2.3210 1.1297 3.7020 1.3687 1.2017 3.3752 3.0600 4.3167 3.4899 2.8653 4.8104 3.2393 3.0183 3.5079 6.7021 3.9870 4.5558 4.0331 1.1023 5.0961 4.2139 1.3008 1.5856 2.5751 1.1773 1.4579 1.3574 1.3781 3.4501 2.3178 1.5446 5.3192 2.1842 2.5973 1.4955 1.4685 1.7724 1.1460 1.9312 3.4437 1.1335 1.5570 1.3221 1.6575 1.4121 1.1906 2.9555 1.3024 1.3231 2.8152 1.0408 1.0446 1.0508 1.0603 1.0485 1.1670 1.0680 2.1314 7.3441 10.9473 6.3207 1.0349 1.0353 1.0844 1.0356 1.0581 1.1065 1.1001 1.0992 1.1006 1.0998 1.0986 1.1025 1.0891 1.0891 1.0951 1.0948 0.0010 0.0040 0.0053 0.0149 0.0221 0.0211 0.0610 0.0519 0.0324 0.1197 0.0500 0.0442 0.1555 0.2036 0.3272 0.2822 0.2817 0.6406 0.4471 0.5166 0.7484 1.5877 1.1108 1.4538 1.3980 0.4146 1.9175 1.7868 0.5670 0.7024 1.2019 0.5858 0.7858 0.7775 0.8038 2.0701 1.4295 1.0043 3.5363 1.5905 1.8933 1.0957 1.1159 1.3954 0.9498 1.7012 3.1544 1.0398 1.5341 1.3309 1.7183 1.5352 1.3324 3.3725 1.4997 1.5239 3.3149 1.3110 1.3241 1.3346 1.3577 1.3527 1.5143 1.3914 2.8325 10.7141 16.8939 9.7667 5.3964 5.4070 5.6827 5.4716 5.6411 6.1260 6.1024 6.1248 6.1452 6.1571 6.1867 6.2649 6.2617 6.2793 6.4353 6.4919 0.3972 0.0254 1.0138 0.9592 0.5228 2.0135 1.7954 2.0674 0.0792 1.0190 1.5366 0.7515 4.1681 5.4603 0.5407 7.4766 0.0053 1.9632 0.7011 12.1389 3.5366 0.6126 35.9129 0.7364 4.6082 2.2757 4.7316 5.4266 6.5125 37.1185 3.6026 3.7693 0.0283 0.9558 0.0280 37.3645 36.8493 74.2985 291.5256 4.2779 0.9277 17.5207 5.5117 0.8198 78.0062 6.7436 328.2043 0.0042 4.9257 0.6408 7.7056 3.9463 15.2454 1.0624 23.1315 6.8570 15.4922 12.0581 1.3366 4.9935 5.6989 17.0733 13.3083 14.4316 10.9328 23.2602 210.9616 63.5975 30.5939 35.5930 18.4755 22.5131 22.7813 8.7983 0.4441 100.4145 23.7388 39.1032 32.7621 46.1736 15.3889 16.9277 7.0457 2.9299 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 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