Gaussian 09 GINC-KIMIK2124 CBGUSER 000034143 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:12,15,14,11,6,9,10,7,13,4,5,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30OONC3C3CC3C3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s1s5;s3s6;s5;s8;s7;s2s10;s11s13;s2;s6;s6;s9;s9;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13013.inp" -scrdir="/scratch/" chk=000034143.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000034143 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 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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 R31 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 7 8 13 15 9 26 27 5 6 7 8 10 9 16 17 12 11 18 19 13 20 14 21 22 23 24 14 25 28 29 30 1.3585 1.3627 1.3638 1.4256 1.4589 1.019 1.0192 1.4197 1.4756 1.3758 1.3912 1.4059 1.5402 1.098 1.0978 1.4709 1.3937 1.0959 1.0965 1.4016 1.0828 1.3981 1.0834 1.0946 1.0944 1.0944 1.3971 1.0878 1.0951 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 7 13 9 9 26 5 5 6 4 4 8 4 4 4 9 9 16 1 1 4 1 1 5 3 3 3 6 6 18 5 5 13 8 8 14 7 7 7 22 22 23 2 2 10 11 11 13 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 15 26 27 27 6 7 7 8 10 10 9 16 17 16 17 17 4 12 12 5 11 11 6 18 19 18 19 19 13 20 20 14 21 21 22 23 24 23 24 24 10 14 14 13 25 25 28 29 30 29 30 30 106.8792 116.9797 109.375 109.5973 106.3186 126.9143 106.3733 126.7124 105.7713 135.7013 118.5274 113.0046 109.7053 109.5334 109.22 109.3675 105.7525 110.7477 116.0023 133.25 110.2285 125.6599 124.1116 111.9472 108.86 109.0108 109.9041 109.9282 107.0584 118.6718 117.1926 124.1356 116.3872 121.9356 121.6772 111.4319 110.3562 110.8066 108.0883 107.7613 108.2784 119.3886 119.5549 121.0565 121.2456 118.9811 119.7734 107.136 111.626 111.6251 106.866 106.8615 112.3485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 15 15 13 13 13 26 26 26 27 27 27 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 4 16 16 16 17 17 17 1 1 1 4 4 4 1 1 5 5 5 5 20 20 8 8 21 21 2 2 10 10 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 7 7 8 8 13 13 15 15 15 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 4 12 5 11 10 14 28 29 30 6 18 19 6 18 19 8 10 8 10 9 16 17 9 16 17 1 12 1 12 1 11 1 11 13 20 13 20 3 18 19 3 18 19 3 18 19 22 23 24 22 23 24 14 21 14 21 2 14 2 14 13 25 13 25 11 25 11 25 -0.0106 179.9976 0.0035 179.9959 -0.0677 179.999 -179.974 63.3567 -63.3107 176.3146 -61.9821 54.4774 60.1236 -178.1731 -61.7135 -179.9493 0.0556 -0.0105 179.9944 89.9965 -147.8664 -32.2054 -89.9302 32.2069 147.8679 0.0133 -179.9968 179.9522 -0.0579 0.0044 -179.9881 -179.9995 0.008 179.9971 -0.0794 0.0025 179.9259 -178.7473 60.1511 -57.438 58.844 -62.2576 -179.8467 -56.4526 -177.5542 64.8568 -14.9876 105.1056 -134.9703 165.0229 -74.8839 45.0402 -179.9976 0.0054 -0.0062 179.9967 -179.9466 -0.0144 0.1356 -179.9321 -0.006 179.9889 179.991 -0.0141 179.9486 -0.0462 0.0165 -179.9784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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= 7260 NPrTT= 36945 LenC2= 6687 LenP2D= 22445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.81D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00190 0.00240 0.00808 0.01336 0.01493 0.01715 0.01942 0.01995 0.02045 0.02073 0.02108 0.02120 0.02130 0.02147 0.02172 0.02185 0.02230 0.02702 0.04152 0.04432 0.05359 0.05557 0.07386 0.07520 0.08906 0.09562 0.10078 0.10685 0.12479 0.12858 0.15382 0.15565 0.15923 0.15996 0.16000 0.16003 0.16010 0.16040 0.16149 0.16197 0.16276 0.20692 0.21944 0.22405 0.22617 0.24030 0.24483 0.25022 0.25076 0.25254 0.25746 0.28138 0.30024 0.32968 0.33882 0.33948 0.34125 0.34175 0.34195 0.34270 0.34308 0.34325 0.34563 0.34983 0.35093 0.35528 0.35607 0.35794 0.36885 0.39323 0.39832 0.41480 0.42429 0.43979 0.44484 0.44855 0.45086 0.45726 0.46507 0.46903 0.50989 0.52560 0.55762 RFO step: Lambda=-2.58033199D-08. 1 2 3 0.00117952 0.00000111 0.00000000 0.00000106 0.00000036 0.00000036 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 R31 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 A53 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 2.69840 2.66849 2.66376 2.76174 2.78868 1.93501 1.93705 2.76098 2.84943 2.62194 2.68418 2.68309 2.93429 2.08744 2.09783 2.82165 2.65075 2.08967 2.11033 2.67183 2.06681 2.66094 2.06608 2.09016 2.08943 2.08304 2.69799 2.06672 2.07891 2.09439 2.09451 1.84515 2.04675 2.00237 1.99232 1.95448 2.20462 1.85863 2.21970 1.86278 2.33660 2.08377 1.97349 1.94510 1.91121 1.87798 1.89459 1.85713 1.94017 2.00981 2.33320 1.91805 2.20826 2.15687 1.92253 1.88861 1.99535 1.89581 1.89832 1.86012 2.05343 2.10391 2.12584 2.03809 2.12487 2.12022 1.94337 1.93997 1.92578 1.87241 1.88850 1.89179 2.16901 1.98992 2.12425 2.10997 2.11412 2.05909 1.83750 1.94457 1.94456 1.91307 1.91307 1.90977 0.00006 -3.14004 -0.00067 3.13533 0.00515 -3.13685 3.14057 1.06811 -1.07015 -2.89217 -0.82208 1.24744 1.10184 -3.11125 -1.04173 -3.12047 0.03167 -0.00093 -3.13198 1.34090 -2.82411 -0.77412 -1.77414 0.34403 2.39402 0.00055 3.14027 3.11983 -0.02364 0.00100 -3.13519 3.13387 -0.00233 3.13087 -0.00760 0.00088 -3.13760 3.13220 1.06653 -0.95147 0.97657 -1.08910 -3.10711 -1.02658 -3.09225 1.17293 -1.08714 0.99943 3.09869 2.05639 -2.14024 -0.04097 -3.13428 0.00584 0.00100 3.14111 -3.14026 0.00176 -0.00184 3.14019 0.00170 3.14147 -3.13842 0.00135 3.13884 -0.00099 -0.00315 3.14021 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00007 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00004 0.00000 0.00004 0.00000 -0.00001 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00009 -0.00004 -0.00006 -0.00002 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00006 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00004 -0.00007 -0.00008 -0.00006 0.00000 0.00002 -0.00007 -0.00005 0.00008 0.00011 0.00013 0.00017 0.00019 0.00021 0.00007 0.00010 0.00000 0.00003 0.00005 0.00005 0.00003 0.00003 -0.00003 -0.00006 0.00000 -0.00003 0.00006 0.00006 0.00007 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00217 -0.00216 -0.00217 -0.00220 -0.00220 -0.00221 -0.00004 0.00000 -0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00009 -0.00005 -0.00004 -0.00008 -0.00009 0.00005 0.00005 -0.00004 0.00001 0.00004 0.00003 -0.00003 0.00010 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00006 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00008 0.00003 -0.00010 -0.00008 -0.00015 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00017 0.00006 0.00007 0.00004 -0.00005 0.00005 -0.00004 0.00002 0.00002 -0.00005 0.00006 -0.00001 0.00006 0.00003 0.00007 0.00000 -0.00011 -0.00006 0.00001 0.00008 -0.00009 0.00002 0.00001 -0.00003 -0.00003 0.00006 -0.00004 0.00003 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-0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00020 0.00010 0.00006 0.00006 -0.00006 0.00005 -0.00005 0.00000 0.00004 -0.00004 0.00007 -0.00002 0.00005 0.00003 0.00009 0.00000 -0.00013 -0.00005 0.00001 0.00007 -0.00007 0.00002 0.00001 -0.00003 0.00006 0.00003 -0.00010 0.00001 -0.00004 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00004 0.00001 0.00000 -0.00008 0.00013 -0.00013 0.00002 0.00008 0.00025 0.00003 -0.00015 -0.00017 -0.00012 -0.00012 -0.00008 -0.00006 0.00019 0.00023 0.00025 0.00036 0.00012 0.00021 -0.00003 0.00139 0.00139 0.00156 0.00157 0.00157 0.00173 -0.00021 0.00011 -0.00036 -0.00004 -0.00014 -0.00020 0.00006 0.00000 0.00033 0.00022 0.00006 -0.00005 0.00007 0.00001 0.00014 0.00004 -0.00003 0.00010 -0.00002 -0.00009 0.00004 -0.00228 -0.00222 -0.00219 -0.00261 -0.00255 -0.00252 -0.00017 -0.00009 -0.00010 -0.00002 -0.00026 -0.00003 -0.00014 0.00009 0.00013 0.00007 0.00005 0.00000 0.00014 0.00019 -0.00007 -0.00002 2.69833 2.66843 2.66372 2.76166 2.78852 1.93502 1.93708 2.76095 2.84943 2.62199 2.68421 2.68306 2.93438 2.08741 2.09781 2.82161 2.65075 2.08969 2.11040 2.67186 2.06681 2.66094 2.06609 2.09019 2.08943 2.08302 2.69801 2.06672 2.07890 2.09441 2.09453 1.84523 2.04678 2.00228 1.99227 1.95437 2.20460 1.85863 2.21971 1.86279 2.33658 2.08378 1.97329 1.94520 1.91128 1.87804 1.89453 1.85718 1.94012 2.00982 2.33325 1.91800 2.20833 2.15684 1.92259 1.88864 1.99544 1.89580 1.89819 1.86007 2.05343 2.10398 2.12577 2.03811 2.12488 2.12019 1.94342 1.93999 1.92567 1.87242 1.88845 1.89184 2.16901 1.98993 2.12424 2.10996 2.11416 2.05907 1.83750 1.94459 1.94460 1.91308 1.91307 1.90970 0.00019 -3.14017 -0.00066 3.13540 0.00540 -3.13682 3.14042 1.06793 -1.07027 -2.89229 -0.82216 1.24738 1.10203 -3.11102 -1.04148 -3.12010 0.03179 -0.00072 -3.13201 1.34229 -2.82272 -0.77257 -1.77257 0.34560 2.39575 0.00033 3.14037 3.11947 -0.02368 0.00086 -3.13540 3.13393 -0.00233 3.13121 -0.00738 0.00094 -3.13765 3.13228 1.06654 -0.95134 0.97661 -1.08913 -3.10701 -1.02660 -3.09234 1.17297 -1.08941 0.99721 3.09650 2.05378 -2.14278 -0.04349 -3.13445 0.00574 0.00090 3.14109 -3.14052 0.00174 -0.00198 3.14028 0.00183 3.14155 -3.13836 0.00135 3.13898 -0.00080 -0.00322 3.14019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.005455 0.001180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.606654e-08 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 R31 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 15 15 15 7 8 13 15 9 26 27 5 6 7 8 10 9 16 17 12 11 18 19 13 20 14 21 22 23 24 14 25 28 29 30 1.4279 1.4121 1.4096 1.4614 1.4757 1.024 1.025 1.461 1.5079 1.3875 1.4204 1.4198 1.5528 1.1046 1.1101 1.4932 1.4027 1.1058 1.1167 1.4139 1.0937 1.4081 1.0933 1.1061 1.1057 1.1023 1.4277 1.0937 1.1001 1.1083 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 7 13 9 9 26 5 5 6 4 4 8 4 4 4 9 9 16 1 1 4 1 1 5 3 3 3 6 6 18 5 5 13 8 8 14 7 7 7 22 22 23 2 2 10 11 11 13 2 2 2 28 28 29 1 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 8 15 26 27 27 6 7 7 8 10 10 9 16 17 16 17 17 4 12 12 5 11 11 6 18 19 18 19 19 13 20 20 14 21 21 22 23 24 23 24 24 10 14 14 13 25 25 28 29 30 29 30 30 105.7194 117.2703 114.7272 114.1517 111.9834 126.3153 106.4918 127.1793 106.7293 133.8772 119.391 113.0725 111.4463 109.5043 107.6003 108.552 106.4058 111.1634 115.1538 133.6827 109.8961 126.5238 123.5793 110.1531 108.2094 114.3249 108.6217 108.7659 106.5768 117.6527 120.5454 121.8016 116.7739 121.7462 121.4799 111.3467 111.152 110.3388 107.2814 108.2028 108.3914 124.2753 114.0142 121.7104 120.8925 121.1303 117.9772 105.281 111.4155 111.4151 109.6106 109.6108 109.4218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 15 15 13 13 13 26 26 26 27 27 27 6 6 7 7 5 5 5 7 7 7 5 5 6 6 4 4 10 10 4 4 8 8 4 4 4 16 16 16 17 17 17 1 1 1 4 4 4 1 1 5 5 5 5 20 20 8 8 21 21 2 2 10 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 7 7 8 8 13 13 15 15 15 9 9 9 9 9 9 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 4 12 5 11 10 14 28 29 30 6 18 19 6 18 19 8 10 8 10 9 16 17 9 16 17 1 12 1 12 1 11 1 11 13 20 13 20 3 18 19 3 18 19 3 18 19 22 23 24 22 23 24 14 21 14 21 2 14 2 14 13 25 13 25 11 25 11 0.0035 -179.9108 -0.0385 179.6409 0.295 -179.7283 179.9413 61.1979 -61.3153 -165.709 -47.1016 71.4733 63.131 -178.2615 -59.6867 -178.7896 1.8148 -0.0535 -179.4492 76.8282 -161.8097 -44.354 -101.6507 19.7115 137.1672 0.0312 179.924 178.753 -1.3543 0.0575 -179.6333 179.5575 -0.1333 179.3859 -0.4353 0.0501 -179.771 179.4621 61.1077 -54.5155 55.9535 -62.4009 -178.0241 -58.8188 -177.1732 67.2037 -62.2883 57.2629 177.5421 117.8222 -122.6266 -2.3474 -179.5812 0.3343 0.057 179.9725 -179.9239 0.1011 -0.1052 179.9198 0.0977 179.9932 -179.8181 0.0774 179.8421 -0.0566 -0.1805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:12,15,14,11,6,9,10,7,13,4,5,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30OONC3C3CC3C3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s1s5;s3s6;s5;s8;s7;s2s10;s11s13;s2;s6;s6;s9;s9;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.459367 0.000000 5.881464 7.120222 0.000000 2.250018 4.988501 3.799784 0.000000 2.259126 3.660861 4.734667 1.419746 0.000000 3.677244 5.650037 2.486024 1.475644 2.590338 0.000000 1.358521 5.869903 4.712627 1.375784 2.238233 2.549033 0.000000 1.362729 4.106499 5.884658 2.241641 1.391242 3.680853 2.185790 0.000000 4.497517 6.169336 1.458922 2.515185 3.447438 1.540195 3.410641 4.503605 0.000000 3.569278 2.387555 5.088487 2.617092 1.405857 3.318145 3.635338 2.404198 3.996249 0.000000 2.452341 3.672116 7.110154 3.591482 2.460259 4.980195 3.538338 1.393732 5.737092 2.845423 0.000000 2.400227 7.340080 5.041448 2.613293 3.697510 3.267643 1.470868 3.556861 3.937237 5.081685 4.825096 0.000000 4.096317 1.363764 6.443358 3.809188 2.414911 4.692014 4.564236 2.742779 5.323337 1.401617 2.435809 6.034131 0.000000 3.668990 2.385687 7.321382 4.178949 2.797132 5.363527 4.524399 2.372611 6.052869 2.436588 1.398119 5.927447 1.397134 0.000000 6.205439 1.425595 6.595861 5.212927 4.104628 5.501516 6.327395 4.927035 5.898931 2.698785 4.813811 7.759186 2.378281 3.669788 0.000000 4.015236 6.609220 2.727983 2.115629 3.409836 1.098034 2.734154 4.306900 2.165952 4.270042 5.660556 2.988449 5.614436 6.186853 6.473100 0.000000 4.318795 5.212769 2.711992 2.113262 2.763470 1.097767 3.364845 4.038321 2.167649 3.059790 5.197291 4.224993 4.444667 5.329612 4.864966 1.750787 0.000000 4.349764 6.840535 2.088805 2.777321 3.839883 2.173124 3.241961 4.625729 1.095897 4.630423 5.890795 3.457937 5.877371 6.405515 6.729597 2.513301 3.074574 0.000000 4.606261 5.473390 2.091127 2.757439 3.250830 2.173846 3.771582 4.346252 1.096452 3.516155 5.413514 4.560366 4.740371 5.547513 5.177905 3.074483 2.533190 1.763000 0.000000 4.389927 2.694365 4.508312 2.916960 2.130804 3.108518 4.166573 3.369900 3.659970 1.082840 3.927209 5.523473 2.200097 3.440093 2.399034 4.095666 2.573939 4.492938 3.145420 0.000000 2.767621 4.555559 8.007476 4.405154 3.440406 5.851940 4.055121 2.171096 6.599418 3.928780 1.083392 5.145245 3.424172 2.172401 5.790178 6.439845 6.159291 6.627431 6.321623 5.010362 0.000000 2.491725 7.832032 6.014605 3.454101 4.303784 4.293382 2.130305 3.821055 4.856997 5.707543 4.905996 1.094606 6.485183 6.152369 8.404371 4.080885 5.248580 4.261590 5.377293 6.285563 4.998607 0.000000 3.030683 7.781493 5.325746 3.054229 4.180718 3.493634 2.116835 4.121189 4.409365 5.516034 5.375023 1.094377 6.504060 6.443457 8.143947 2.924050 4.315145 4.074602 5.163329 5.889271 5.697122 1.771916 0.000000 3.214204 7.777502 4.418953 2.907708 4.148433 3.162351 2.122447 4.237320 3.440116 5.458534 5.547889 1.094408 6.524820 6.559390 8.061427 2.832475 4.224617 2.748428 4.163225 5.751420 5.941574 1.768265 1.773884 0.000000 4.580729 2.621184 8.361874 5.263525 3.884871 6.446775 5.544729 3.363823 7.104367 3.417319 2.147496 6.911081 2.155127 1.087773 4.038060 7.270901 6.377920 7.448523 6.544673 4.342038 2.494268 7.047725 7.426265 7.572439 0.000000 6.510509 7.582753 1.019026 4.543070 5.393013 3.366793 5.396720 6.501957 2.037959 5.680163 7.675642 5.685507 6.970703 7.851961 7.021365 3.672793 3.632432 2.385546 2.341172 5.092043 8.557844 6.579238 6.080136 4.953232 8.860284 0.000000 6.258223 6.766940 1.019246 4.053969 4.799811 2.691408 5.156201 6.076026 2.040788 4.903822 7.226880 5.663474 6.244768 7.267319 6.076072 3.036841 2.486645 2.938069 2.389556 4.149343 8.194282 6.678957 5.867120 5.178386 8.280475 1.631240 0.000000 7.242956 2.037532 7.515935 6.308021 5.184462 6.562185 7.413804 5.936858 6.904278 3.779837 5.680435 8.850534 3.273894 4.422848 1.095101 7.526925 5.881530 7.750818 6.143246 3.475668 6.590740 9.480926 9.230806 9.152619 4.566444 7.886418 6.935119 0.000000 6.183539 2.093608 6.333777 5.003565 4.035096 5.151975 6.176119 4.981468 5.745147 2.707168 5.040062 7.563141 2.719690 4.034532 1.095379 6.022653 4.365012 6.657293 5.189885 2.217996 6.047935 8.291528 7.808575 7.893844 4.519584 6.877520 5.727993 1.759307 0.000000 6.183969 2.093645 5.921004 5.004340 4.035594 5.152598 6.176745 4.981755 5.277515 2.707499 5.040082 7.563831 2.719381 4.034304 1.095441 6.187350 4.589443 6.098281 4.442532 2.217593 6.047899 8.234100 8.036850 7.725944 4.519222 6.226616 5.430069 1.759306 1.819989 0.000000 0.7801802 0.4317745 0.2873203 -9.94519 -9.93981 -9.91623 -9.90387 -9.90002 -9.89670 -9.89597 -9.89549 -9.89503 -9.89459 -1.03969 -0.98676 -0.81465 -0.78384 -0.74867 -0.70844 -0.67859 -0.67304 -0.64595 -0.62066 -0.56449 -0.55444 -0.53406 -0.51093 -0.47915 -0.45968 -0.43890 -0.43652 -0.42427 -0.41913 -0.40920 -0.39594 -0.39067 -0.38506 -0.36952 -0.36735 -0.35820 -0.34936 -0.34054 -0.33045 -0.32754 -0.32037 -0.31118 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5.155392 5.699378 2.864178 5.151397 7.825626 2.774678 4.094462 1.108304 6.375952 4.695084 6.584898 4.954291 2.376324 6.152860 8.496942 8.311295 7.992199 4.496232 6.993437 5.851669 1.804721 0.000000 6.421611 2.132409 5.930126 5.238046 4.223571 5.379514 6.416697 5.158749 5.224950 2.861998 5.155872 7.833847 2.775537 4.097746 1.108365 6.463917 4.951949 5.972069 4.244294 2.371114 6.158859 8.309610 8.507017 8.009895 4.500081 6.368128 5.601395 1.804773 1.809350 0.000000 0.7353448 0.4253995 0.2782513 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= 177 177 177 177 177 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 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= 7260 NPrTT= 36945 LenC2= 6663 LenP2D= 22263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.76D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.285357773582 -670.358887457553 -0.073529683971 -670.514573076421 -0.155685618868 -670.526106256803 -0.011533180382 -670.557848161973 -0.031741905170 -670.559020245652 -0.001172083679 -670.559051591821 -0.000031346169 -670.559076110445 -0.000024518624 -670.559008246178 0.000067864268 -670.559008016675 0.000000229503 -670.559008539085 -0.000000522410 -670.559008586893 -0.000000047808 -670.559008594448 -0.000000007555 -670.559008594827 -0.000000000380 -670.559008594930 -0.000000000103 -670.559008594948 -0.000000000018 -670.559008595 16 6.684635100146e+02 -3.517833792232e+03 1.201687163574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 4160749568 MDV= 4027941044 LenX= 4027941044 LenY= 4027908203 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.33662082e-01 9.48310755e-01 -1.59202558e-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 7 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 0.004185560 -0.046093528 -0.008621707 0.036061749 -0.003262675 -0.004605467 -0.008949089 0.008214383 0.005072088 -0.012675020 0.006037938 0.003579846 0.016238380 0.009714561 -0.000919215 -0.010432219 0.007154895 0.001195969 -0.023708959 0.014997551 0.002312026 0.031824755 -0.013595301 -0.005538681 0.004244843 -0.004254361 -0.000716884 -0.016711435 0.000968915 0.001922648 -0.000958742 0.001430113 0.000332808 -0.009363185 -0.000865865 0.000384685 -0.026790462 0.012792087 0.005374477 0.014598570 -0.018919900 -0.004918968 0.012246854 0.015828917 0.001433787 -0.006622376 0.001780376 0.001149054 0.003676338 0.006120012 0.003323455 -0.003446780 -0.005326123 -0.002021687 0.014101298 -0.006752091 -0.006794455 0.002919886 0.006969010 0.000961857 0.001215329 -0.006331807 -0.001162840 0.001618946 -0.004376595 -0.001531150 -0.005791043 -0.001579316 0.006673645 -0.005820054 0.003423684 -0.001460178 0.005203598 0.001368816 -0.000355112 -0.009694408 0.004486366 -0.007575233 0.002988889 0.006328705 0.010765577 0.006477542 -0.000954086 -0.000862445 -0.007889246 0.001676394 0.005290454 -0.008749519 0.003018924 -0.002688354 0.046093528 0.010586687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -670.579877780798 -670.579902403982 -0.000024623183 -670.579939766317 -0.000037362335 -670.579938554345 0.000001211971 -670.579940202709 -0.000001648363 -670.579940197792 0.000000004917 -670.579940229120 -0.000000031328 -670.579940231070 -0.000000001949 -670.579940231063 0.000000000007 -670.579940231096 -0.000000000033 -670.579940231 10 6.672978079177e+02 -3.482125626506e+03 1.184702416649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773305. IVT= 118330 IEndB= 118330 NGot= 4160749568 MDV= 4027941044 LenX= 4027941044 LenY= 4027908203 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= 16290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 V V V V V -18.810754 -18.786613 -13.972969 -9.959275 -9.956227 -9.948355 -9.946899 -9.921781 -9.910569 -9.908684 -9.906646 -9.904656 -9.902087 -9.900579 -9.900556 -0.998432 -0.961734 -0.798888 -0.775062 -0.738711 -0.695448 -0.675604 -0.666272 -0.639492 -0.612337 -0.558937 -0.544359 -0.528489 -0.504190 -0.467829 -0.452960 -0.437301 -0.433399 -0.410264 -0.407848 -0.402718 -0.392153 -0.389779 -0.381542 -0.369231 -0.358244 -0.355916 -0.346898 -0.341876 -0.326270 -0.318414 -0.317531 -0.308249 -0.292622 -0.275399 -0.259048 -0.246995 -0.189851 -0.180935 -0.173828 -0.046265 -0.010993 0.019473 0.046665 0.058307 0.076979 0.083157 0.091618 0.099323 0.109269 0.112582 0.127659 0.134308 0.144775 0.148546 0.154150 0.158508 0.163805 0.168457 0.169691 0.179819 0.181625 0.191184 0.192737 0.198749 0.205144 0.217253 0.228018 0.234351 0.247196 0.249726 0.263173 0.273860 0.278548 0.286460 0.293565 0.296592 0.307887 0.316403 0.321088 0.335570 0.344148 0.348288 0.355302 0.365420 0.377056 0.383055 0.391314 0.393374 0.406965 0.411306 0.420299 0.429736 0.437708 0.452708 0.459681 0.469308 0.478427 0.487201 0.500176 0.522795 0.527639 0.548459 0.557922 0.580027 0.597335 0.603149 0.631358 0.652978 0.657619 0.705346 0.720888 0.736345 0.762272 0.770193 0.804034 0.824376 0.837613 0.864023 0.868571 0.888785 0.923424 0.937428 0.950479 0.976609 0.979292 0.986194 1.006552 1.026067 1.033918 1.053199 1.065848 1.073921 1.099304 1.107679 1.117387 1.122807 1.134549 1.164899 1.184392 1.220428 1.239854 1.265935 1.303768 1.331132 1.345949 1.437670 1.464794 1.742138 1.829561 22.306948 22.489005 22.514865 22.553277 22.569935 22.590937 22.627043 22.654802 22.663261 22.718647 22.754710 22.815323 31.462848 41.536325 41.577196 29.115868 29.116539 22.050170 15.957058 15.955810 15.958359 15.953065 15.960109 15.952004 15.954959 15.953776 15.953705 15.955545 15.955123 15.956802 2.469912 2.534942 1.761470 1.626654 1.652674 1.612914 1.653653 1.608171 1.608363 1.684723 1.482522 1.689225 1.633797 1.376995 1.644401 1.337175 1.263525 1.400517 1.175603 1.237727 1.169970 1.305651 1.403058 1.346237 1.253842 1.112449 1.504502 1.382316 1.530259 1.271624 1.399581 1.768106 1.388378 1.827855 1.997399 1.799588 1.190321 1.476162 1.719679 1.598074 1.522844 1.811844 1.661134 1.860582 1.254782 1.430035 1.182086 1.444783 1.609523 1.312110 1.406200 1.426319 1.274602 1.356319 1.272005 1.109894 1.446074 1.453836 1.210187 1.323036 1.322902 1.647375 1.632479 1.449761 1.478791 1.426968 1.363168 1.534395 1.151842 1.397167 1.397086 1.461212 1.645058 1.467230 1.425235 2.149525 1.366199 1.422044 1.810364 1.487580 1.462724 1.623974 1.572333 1.541033 1.863940 2.109161 1.728465 1.769632 1.860918 2.306215 2.096498 1.916599 2.378834 2.271381 2.083427 1.788234 1.670993 2.104126 2.098258 2.091548 1.925899 1.986456 2.255586 1.687075 2.126900 2.497131 2.175850 2.943564 2.126267 2.310158 2.636735 2.928001 2.317151 2.536659 2.597868 2.725851 2.217771 2.426817 2.823158 2.681596 2.928196 3.010241 2.806385 3.147659 2.762639 2.837162 2.873139 2.800723 2.956890 2.653821 2.529955 2.643687 2.662980 2.734878 2.648398 2.865508 2.759748 2.857408 2.958908 2.842159 2.778629 2.908512 2.968158 2.921787 2.961070 2.768305 2.956358 2.967905 5.378413 5.456832 57.408494 57.410531 57.390846 57.409374 57.406871 57.406882 57.397696 57.390971 57.389401 57.400671 57.391622 57.385871 80.073714 105.843792 105.839858 6.672978079177D+02 PT2293.400S Tue May 2 07:15:03 2017 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 N 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 -0.220930 -0.234829 -0.518605 0.218310 0.148413 -0.538278 0.183127 0.154325 -0.438747 -0.613582 -0.338653 -0.803282 0.332644 -0.348446 -0.562017 0.231876 0.203737 0.223606 0.205072 0.257269 0.255059 0.254549 0.247927 0.240302 0.252490 0.266237 0.249629 0.250336 0.222286 0.220176 0.00000 -9.94836 -9.94690 -9.92178 -9.91057 -9.90868 -9.90665 -9.90466 -9.90209 -9.90058 -9.90056 -0.99843 -0.96173 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AuxInfo=1/0/N:12,15,14,11,6,9,10,7,13,4,5,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30OONC3C3CC3C3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s1s5;s3s6;s5;s8;s7;s2s10;s11s13;s2;s6;s6;s9;s9;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000034143 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:12,15,14,11,6,9,10,7,13,4,5,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30OONC3C3CC3C3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s1s5;s3s6;s5;s8;s7;s2s10;s11s13;s2;s6;s6;s9;s9;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3087.inp" -scrdir="/scratch/" chk=000034143-Freq.chk nprocshared=4 mem=7GB #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 000034143 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 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 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| 0.000138 0.000031 0.036907 0.011068 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.190186e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 959.5454765698 180 420 180 55 55 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 0 190.13389999999993 AuxInfo=1/0/N:12,15,14,11,6,9,10,7,13,4,5,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30OONC3C3CC3C3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s1s5;s3s6;s5;s8;s7;s2s10;s11s13;s2;s6;s6;s9;s9;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.581146 0.000000 6.023511 7.088625 0.000000 2.322629 5.122649 3.836763 0.000000 2.318791 3.753157 4.729897 1.461048 0.000000 3.786171 5.791926 2.483483 1.507851 2.649091 0.000000 1.427930 6.006354 4.821026 1.387470 2.282689 2.593694 0.000000 1.412106 4.177078 5.949521 2.312349 1.420408 3.776893 2.263982 0.000000 4.647721 6.070491 1.475704 2.553387 3.398597 1.552759 3.554108 4.544888 0.000000 3.650628 2.496159 4.978773 2.650705 1.419832 3.343823 3.687889 2.452138 3.820939 0.000000 2.513847 3.694819 7.145098 3.666252 2.487804 5.073974 3.632589 1.402719 5.740397 2.893855 0.000000 2.465967 7.499222 5.241045 2.648825 3.766008 3.332275 1.493150 3.650692 4.200247 5.155896 4.940521 0.000000 4.173215 1.409603 6.338009 3.854273 2.424526 4.732356 4.631178 2.773155 5.159689 1.413873 2.466882 6.123503 0.000000 3.741789 2.379789 7.291897 4.250137 2.823607 5.443035 4.614690 2.393722 5.976395 2.481830 1.408106 6.039850 1.427717 0.000000 6.431297 1.461448 6.625027 5.450298 4.295934 5.743556 6.564822 5.094669 5.864692 2.878449 4.914458 8.024061 2.451655 3.722005 0.000000 4.147463 6.837492 2.670486 2.170669 3.529113 1.104628 2.775387 4.457720 2.160681 4.374337 5.822530 3.002854 5.738862 6.346111 6.801053 0.000000 4.411066 5.458111 2.710414 2.150289 2.871847 1.110122 3.375730 4.152215 2.177225 3.176693 5.319468 4.221696 4.566125 5.465979 5.224259 1.773490 0.000000 4.507380 6.684420 2.102471 2.802092 3.760106 2.174958 3.414891 4.646455 1.105807 4.422420 5.869472 3.811181 5.672566 6.290214 6.639268 2.490273 3.084180 0.000000 4.706757 5.214136 2.186880 2.757574 3.101777 2.184913 3.889037 4.300406 1.116738 3.191992 5.311144 4.814708 4.426665 5.340296 4.973571 3.081663 2.548437 1.781726 0.000000 4.507492 2.794006 4.382076 2.990431 2.188729 3.164461 4.253099 3.448763 3.465345 1.093708 3.987555 5.632862 2.196597 3.479725 2.582597 4.228578 2.747432 4.274748 2.780982 0.000000 2.825858 4.567253 8.079090 4.491794 3.478895 5.962287 4.164204 2.185595 6.647758 3.987148 1.093322 5.278104 3.465610 2.187688 5.878106 6.615284 6.283659 6.661465 6.272418 5.080838 0.000000 2.785149 7.980427 5.682313 3.343430 4.330463 4.056269 2.157596 4.043631 4.604327 5.718150 5.227245 1.106065 6.597324 6.397449 8.573848 3.791332 5.050580 3.972468 5.161012 6.249371 5.437147 0.000000 2.745496 7.969868 6.157251 3.363130 4.332273 4.112418 2.154876 4.018749 5.172531 5.721388 5.189891 1.105680 6.585381 6.369155 8.574543 3.704104 4.846815 4.875746 5.782487 6.264446 5.385868 1.781151 0.000000 3.402149 7.933303 4.585299 2.835020 4.192669 2.978237 2.142122 4.405717 3.794905 5.482308 5.768652 1.102297 6.615340 6.738757 8.273860 2.334993 3.875888 3.427010 4.616896 5.758248 6.225333 1.788898 1.790714 0.000000 4.676560 2.534933 8.315258 5.343055 3.916285 6.526354 5.656106 3.402592 7.015725 3.450594 2.184299 7.049064 2.167825 1.093659 3.994075 7.437115 6.509538 7.324463 6.319024 4.356746 2.544448 7.359180 7.325083 7.791467 0.000000 6.713274 7.680781 1.023962 4.641309 5.483227 3.400917 5.545071 6.654153 2.119045 5.690380 7.812230 5.886848 6.990309 7.939824 7.175030 3.561640 3.709510 2.387256 2.624440 5.088851 8.726445 6.176121 6.862817 5.224160 8.934539 0.000000 6.469827 6.885282 1.025045 4.176784 4.912761 2.769941 5.314285 6.241005 2.113349 4.933720 7.370803 5.862914 6.278317 7.365786 6.251282 3.047576 2.565678 2.993800 2.548734 4.165296 8.364338 6.427938 6.697300 5.223566 8.359090 1.698539 0.000000 7.437300 2.047813 7.593749 6.546495 5.362353 6.829934 7.639915 6.069588 6.899972 3.952807 5.729704 9.107252 3.331982 4.427104 1.100113 7.884167 6.278582 7.674440 5.976462 3.675789 6.614755 9.642530 9.640820 9.372440 4.455928 8.093468 7.171411 0.000000 6.415395 2.132367 6.340523 5.235026 4.223460 5.386966 6.410713 5.155392 5.699378 2.864179 5.151397 7.825626 2.774678 4.094462 1.108304 6.375951 4.695084 6.584898 4.954291 2.376324 6.152860 8.496942 8.311295 7.992199 4.496232 6.993437 5.851668 1.804721 0.000000 6.421611 2.132409 5.930126 5.238046 4.223571 5.379515 6.416697 5.158749 5.224951 2.861999 5.155871 7.833848 2.775538 4.097746 1.108365 6.463917 4.951949 5.972069 4.244294 2.371113 6.158859 8.309610 8.507017 8.009895 4.500081 6.368128 5.601395 1.804772 1.809350 0.000000 C12H15NO2 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 0 190.13389999999993 AuxInfo=1/0/N:12,15,14,11,6,9,10,7,13,4,5,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:30OONC3C3CC3C3CC3C3CC3C3CHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s4;s1s5;s3s6;s5;s8;s7;s2s10;s11s13;s2;s6;s6;s9;s9;s10;s11;s12;s12;s12;s14;s3;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7353448 0.4253994 0.2782513 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= 7260 NPrTT= 36945 LenC2= 6663 LenP2D= 22263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 4.76D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 177 177 177 177 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -670.329296999830 -670.393481373670 -0.064184373841 -670.537849853237 -0.144368479567 -670.554415680672 -0.016565827435 -670.578482282313 -0.024066601641 -670.579860072260 -0.001377789947 -670.579925887085 -0.000065814825 -670.579946282276 -0.000020395191 -670.579947947139 -0.000001664863 -670.579944827935 0.000003119205 -670.579945079566 -0.000000251631 -670.579945068100 0.000000011466 -670.579945193626 -0.000000125526 -670.579945197670 -0.000000004044 -670.579945197938 -0.000000000268 -670.579945197959 -0.000000000021 -670.579945197961 -0.000000000003 -670.579945198 17 6.672977261140e+02 -3.482125393776e+03 1.184702245894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663843. 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= 16290 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= 7.39D-15 1.08D-09 XBig12= 4.09D+02 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 1.33D+02 1.85D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 6.27D-01 8.42D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 2.19D-04 1.36D-03. 54 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 4.00D-08 2.10D-05. 8 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 3.45D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 1.32D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 424 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.749 11.469 159.287 -4.921 7.932 83.392 356.596 32.878 299.002 -14.147 26.421 134.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562.400S Tue May 2 07:21:45 2017 -18.81075 -18.78661 -13.97297 -9.95928 -9.95623 -9.94835 -9.94690 -9.92178 -9.91057 -9.90869 -9.90665 -9.90466 -9.90209 -9.90058 -9.90056 -0.99843 -0.96173 -0.79889 -0.77507 -0.73871 -0.69545 -0.67560 -0.66627 -0.63949 -0.61234 -0.55894 -0.54436 -0.52849 -0.50419 -0.46783 -0.45296 -0.43730 -0.43340 -0.41026 -0.40785 -0.40272 -0.39215 -0.38978 -0.38154 -0.36923 -0.35825 -0.35592 -0.34690 -0.34188 -0.32627 -0.31842 -0.31753 -0.30825 -0.29262 -0.27540 -0.25905 -0.24700 -0.18985 -0.18094 -0.17383 -0.04627 -0.01100 0.01947 0.04666 0.05831 0.07698 0.08316 0.09162 0.09932 0.10927 0.11258 0.12766 0.13431 0.14478 0.14855 0.15415 0.15851 0.16381 0.16846 0.16969 0.17982 0.18162 0.19118 0.19274 0.19875 0.20514 0.21726 0.22802 0.23434 0.24720 0.24973 0.26316 0.27384 0.27854 0.28643 0.29356 0.29657 0.30787 0.31640 0.32110 0.33554 0.34414 0.34829 0.35529 0.36541 0.37705 0.38304 0.39129 0.39337 0.40697 0.41131 0.42027 0.42973 0.43770 0.45269 0.45966 0.46929 0.47841 0.48720 0.50016 0.52279 0.52762 0.54846 0.55793 0.58001 0.59735 0.60316 0.63135 0.65298 0.65763 0.70534 0.72089 0.73634 0.76228 0.77019 0.80403 0.82439 0.83762 0.86403 0.86858 0.88878 0.92343 0.93742 0.95048 0.97661 0.97929 0.98620 1.00655 1.02608 1.03391 1.05320 1.06584 1.07392 1.09930 1.10768 1.11737 1.12280 1.13455 1.16490 1.18439 1.22043 1.23985 1.26593 1.30375 1.33113 1.34594 1.43767 1.46479 1.74214 1.82955 22.30694 22.48900 22.51487 22.55327 22.56993 22.59093 22.62704 22.65480 22.66325 22.71864 22.75471 22.81532 31.46285 41.53633 41.57720 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 N 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 -0.263703 -0.268598 -0.572162 0.218033 0.178061 -0.523669 0.169450 0.157143 -0.395415 -0.558855 -0.333420 -0.785492 0.310936 -0.347967 -0.536319 0.229535 0.202714 0.220673 0.202221 0.248461 0.250048 0.246127 0.246388 0.234775 0.251852 0.279146 0.260742 0.244148 0.218197 0.216951 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 15 O O N C C C C C C C C C C C C -0.263703 -0.268598 -0.032274 0.218033 0.178061 -0.091420 0.169450 0.157143 0.027479 -0.310395 -0.083372 -0.058201 0.310936 -0.096115 0.142976 0.00000 -3.24011928e-01 1.18085168e+00 -4.86033370e-02 1.95748773e+02 1.14693689e+01 1.59286569e+02 -4.92104963e+00 7.93153784e+00 8.33916552e+01 -6.5168 -0.0007 -0.0007 0.0002 2.8557 6.1422 32.8084 61.8437 82.3249 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 32.6096 61.8381 82.3056 90.8502 114.6214 117.8811 160.1849 194.7882 205.1029 209.8720 253.7687 259.9362 262.8757 342.9150 364.3765 396.6056 415.6954 433.3975 464.6610 529.7259 564.7969 586.5924 590.2411 636.8025 662.9951 707.8630 743.7586 777.6184 788.6351 809.2623 837.8073 840.0447 904.7553 937.6071 939.6807 972.6372 993.7807 1042.8974 1046.9723 1086.3849 1101.3895 1114.3725 1115.9400 1139.3275 1154.1628 1170.4331 1186.1305 1236.9835 1246.4498 1267.7984 1286.9996 1303.2219 1352.1722 1378.6508 1398.9725 1413.7532 1427.1933 1454.6849 1455.0964 1464.4454 1465.2217 1467.7904 1474.1699 1477.0574 1492.3621 1602.2643 1618.0393 1630.1998 1638.1257 2887.5264 2951.1145 2967.6866 2981.5402 3027.3823 3035.6879 3056.0702 3056.8654 3100.4398 3120.2727 3158.8134 3160.4260 3180.7616 3458.6558 3586.3798 3.1287 3.4145 2.0570 3.1590 2.2380 1.3178 3.1821 3.2037 1.9092 1.3994 2.0944 1.9205 2.3204 3.4106 5.0370 5.6273 5.7617 3.0250 4.0634 3.8265 4.3460 1.3493 3.9643 4.0571 4.9267 5.0855 3.7065 1.6516 3.1103 1.4617 2.7817 2.1264 2.9480 1.8114 1.3634 2.1279 4.1097 1.6269 2.1344 2.5975 2.2702 1.2613 1.6354 1.7534 1.4172 2.2153 3.0019 1.5160 2.7081 1.5930 1.1313 1.4004 3.6495 1.3973 1.6466 3.4250 1.4059 1.6971 1.1797 1.0587 1.7314 1.5941 1.0931 1.1711 1.0870 7.8876 7.9856 7.4858 1.0998 1.0714 1.0334 1.0664 1.0376 1.0868 1.1036 1.0972 1.0977 1.0976 1.0987 1.0908 1.0883 1.0976 1.0449 1.0976 0.0020 0.0077 0.0082 0.0154 0.0173 0.0108 0.0481 0.0716 0.0473 0.0363 0.0795 0.0765 0.0945 0.2363 0.3940 0.5215 0.5866 0.3348 0.5169 0.6326 0.8168 0.2735 0.8137 0.9693 1.2759 1.5013 1.2080 0.5884 1.1397 0.5640 1.1504 0.8841 1.4218 0.9382 0.7093 1.1861 2.3914 1.0425 1.3785 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