Gaussian 09 GINC-KIMIK2033 CBGUSER 000114531 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,4,6,3,12,13,9,10,7,11,8,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:30OOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15437.inp" -scrdir="/scratch/" chk=000114531.chk nprocshared=4 mem=7GB #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 000114531 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 R31 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 5 7 5 8 4 5 15 16 6 17 18 19 7 20 21 22 23 9 10 12 24 13 25 12 13 14 26 27 28 29 30 1.4294 1.4273 1.4247 1.3691 1.5263 1.5281 1.0956 1.097 1.5236 1.0968 1.0956 1.0981 1.5221 1.097 1.0949 1.0947 1.0962 1.3909 1.391 1.3949 1.0851 1.3948 1.0863 1.3948 1.395 1.4912 1.0868 1.0868 1.0946 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A54 A55 A56 5 5 4 4 4 5 5 15 3 3 3 6 6 17 1 1 1 2 2 3 4 4 4 7 7 20 1 1 1 6 6 22 2 2 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 11 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 8 5 15 16 15 16 16 6 17 18 17 18 18 2 3 19 3 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 10 10 12 24 24 13 25 25 13 14 14 11 26 26 11 27 27 28 29 30 29 30 30 113.4287 116.6873 111.3573 109.4115 108.2697 110.5923 109.059 108.0616 110.3329 109.6918 110.0509 109.5462 110.1005 107.0587 112.5262 110.8594 106.9869 109.6076 109.4311 107.2536 110.6588 108.6358 110.377 109.1162 110.3798 107.5944 111.1711 107.5834 109.6192 109.7724 111.2707 107.2782 119.6867 119.7443 120.569 119.7103 121.5664 118.7142 119.7167 120.5027 119.7806 119.9947 120.0313 119.974 120.0077 119.315 120.6772 120.0016 119.3121 120.6861 110.0672 111.1663 111.1344 108.682 108.7073 106.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 7 7 7 5 5 5 8 8 8 5 5 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 20 20 20 21 21 21 2 2 10 10 2 2 9 9 8 8 24 24 8 8 25 25 13 13 14 14 12 12 14 14 12 12 12 13 13 13 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 7 7 7 5 5 5 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 14 2 3 19 6 22 23 1 3 19 9 10 6 17 18 6 17 18 6 17 18 1 2 19 1 2 19 1 2 19 7 20 21 7 20 21 7 20 21 1 22 23 1 22 23 1 22 23 12 24 12 24 13 25 13 25 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 28 29 30 28 29 30 -64.4897 58.6592 175.2931 -59.8201 179.9624 63.62 -87.6451 148.5087 31.1511 60.001 -120.0326 51.2045 -69.5648 172.8997 173.766 52.9968 -64.5387 -68.6848 170.5459 53.0104 -53.8803 70.9367 -170.3499 -175.7599 -50.9429 67.7705 65.5407 -169.6423 -50.9288 -51.7496 68.0198 -174.2338 69.1067 -171.1239 -53.3775 -173.4154 -53.6461 64.1004 55.57 174.4829 -66.9208 -63.9105 55.0024 173.5987 178.0526 -63.0345 55.5617 179.9663 1.0802 0.0001 -178.886 -179.9567 0.0758 0.0094 -179.9581 -0.0129 -179.8752 178.905 -0.9573 -0.0062 -179.8834 179.9615 0.0843 0.0161 179.8764 179.9843 -0.1553 -0.0065 179.869 -179.9748 -0.0993 -90.4924 29.9806 149.0237 89.4759 -150.0511 -31.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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= 6229 LenP2D= 20986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.65D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00465 0.00643 0.00717 0.00836 0.01299 0.01633 0.02086 0.02148 0.02159 0.02165 0.02170 0.02184 0.02197 0.02266 0.02625 0.02862 0.03065 0.04175 0.04768 0.04820 0.05077 0.05180 0.05599 0.06060 0.07180 0.07248 0.07369 0.07586 0.07941 0.07947 0.08134 0.08720 0.09361 0.11572 0.11711 0.12395 0.14887 0.15585 0.15984 0.15994 0.15999 0.16003 0.16031 0.16107 0.16570 0.19420 0.21525 0.22007 0.22292 0.23248 0.24303 0.24998 0.27170 0.28525 0.29120 0.29635 0.30591 0.33066 0.33856 0.33961 0.34017 0.34039 0.34111 0.34172 0.34191 0.34206 0.34260 0.34266 0.34292 0.34340 0.35125 0.35187 0.35201 0.35457 0.36054 0.40368 0.41325 0.42305 0.43300 0.46495 0.46810 0.47396 0.49763 0.52322 RFO step: Lambda=-1.18063497D-06. 1 2 3 0.00160691 0.00000219 0.00000000 0.00000337 0.00000283 0.00000283 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 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.74801 2.81168 2.79027 2.67403 2.92234 2.90045 2.08682 2.09190 2.92406 2.09106 2.08883 2.09040 2.90498 2.09310 2.09224 2.08209 2.09376 2.67525 2.67325 2.67171 2.06577 2.66330 2.06858 2.67715 2.68406 2.87192 2.07312 2.07290 2.09334 2.08721 2.08755 1.97678 2.06390 1.94279 1.94191 1.91653 1.89974 1.87580 1.88497 1.92071 1.90594 1.91881 1.91259 1.93071 1.87438 1.95716 1.96570 1.81707 1.85050 1.90651 1.96881 1.91967 1.91765 1.93449 1.90766 1.90682 1.87691 1.94325 1.81612 1.89774 1.96150 1.93323 1.90776 2.17238 2.01427 2.09651 2.07851 2.10441 2.09915 2.09062 2.07477 2.11779 2.05427 2.11605 2.11278 2.12797 2.07270 2.08244 2.11829 2.07972 2.08516 1.94253 1.94634 1.94644 1.87125 1.87113 1.88240 -1.13088 0.95481 3.09336 -0.98934 -3.10617 1.14528 -1.24482 2.88643 0.76019 0.24292 -2.90571 0.92762 -1.17246 3.05845 3.04986 0.94977 -1.10250 -1.14742 3.03568 0.98341 -0.92461 1.22194 -2.97538 -3.07121 -0.92466 1.16121 1.17464 -2.96200 -0.87613 -0.96031 1.14041 -3.07081 1.13575 -3.04671 -0.97475 -3.08406 -0.98334 1.08862 0.98448 3.01411 -1.12952 -1.12227 0.90737 3.04692 3.11152 -1.14203 0.99752 -3.12999 0.06198 0.01895 -3.07226 3.13722 -0.00189 -0.01108 3.13299 -0.00957 -3.13727 3.08179 -0.04590 -0.00664 3.14015 3.13242 -0.00398 -0.00756 3.12007 3.12077 -0.03480 0.01573 -3.13107 -3.11262 0.02376 -1.59089 0.49791 2.60358 1.53699 -2.65740 -0.55172 0.00042 -0.00022 -0.00026 0.00010 0.00003 0.00010 0.00005 -0.00002 0.00010 -0.00001 0.00005 0.00000 0.00013 0.00000 0.00004 0.00002 0.00008 0.00011 0.00003 -0.00007 0.00004 0.00000 0.00002 0.00012 0.00006 0.00004 0.00003 0.00005 0.00005 0.00001 0.00001 -0.00003 -0.00004 -0.00004 0.00007 0.00001 -0.00004 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 -0.00004 -0.00003 0.00002 0.00007 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00007 -0.00003 0.00007 0.00000 -0.00013 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00007 0.00008 -0.00003 -0.00002 0.00005 -0.00006 0.00005 0.00001 0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00004 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00005 0.00001 0.00004 0.00003 -0.00003 0.00001 0.00003 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00004 0.00000 0.00004 0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00002 0.00011 -0.00080 -0.00062 -0.00019 -0.00003 0.00035 0.00005 0.00015 0.00017 0.00010 0.00014 0.00010 0.00040 0.00014 0.00007 0.00011 0.00031 0.00020 0.00009 0.00003 0.00019 0.00002 0.00012 0.00018 0.00020 0.00010 0.00011 0.00010 0.00010 0.00010 0.00011 0.00014 0.00006 -0.00001 0.00009 0.00028 -0.00059 0.00006 0.00017 0.00009 0.00015 -0.00036 0.00006 -0.00004 0.00010 -0.00021 -0.00005 -0.00037 0.00006 0.00079 -0.00020 -0.00011 0.00002 0.00006 0.00019 -0.00024 0.00009 0.00024 0.00025 0.00017 0.00005 -0.00045 -0.00021 -0.00058 0.00065 -0.00010 0.00016 -0.00037 0.00026 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-0.00003 0.00011 -0.00004 0.00001 0.00001 0.00006 0.00007 -0.00008 -0.00005 0.00022 0.00017 0.00014 0.00034 0.00002 -0.00023 -0.00036 0.00006 0.00019 -0.00015 0.00021 -0.00015 -0.00012 0.00001 -0.00014 0.00014 -0.00041 -0.00008 0.00002 0.00048 -0.00020 0.00020 -0.00002 0.00014 -0.00036 0.00024 0.00039 0.00012 0.00083 -0.00033 -0.00082 -0.00008 0.00032 -0.00034 0.00003 -0.00005 -0.00016 0.00025 -0.00009 -0.00010 0.00018 -0.00019 0.00017 0.00002 0.00014 -0.00002 -0.00012 0.00017 0.00000 -0.00018 0.00016 -0.00011 -0.00005 -0.00010 -0.00015 0.00025 -0.00105 -0.00116 -0.00077 0.00052 0.00064 0.00030 0.00218 0.00215 0.00162 -0.00198 -0.00052 -0.00015 0.00002 -0.00003 -0.00010 0.00006 0.00001 0.00020 0.00036 0.00031 0.00102 0.00088 0.00112 0.00065 0.00051 0.00075 0.00090 0.00075 0.00100 -0.00013 0.00005 0.00047 -0.00029 -0.00011 0.00031 -0.00044 -0.00026 0.00015 0.00011 0.00031 -0.00064 -0.00011 0.00009 -0.00086 -0.00027 -0.00008 -0.00102 0.00111 0.00018 -0.00041 -0.00134 -0.00084 -0.00052 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-0.00084 -0.00161 0.00188 0.00206 -0.00024 -0.00031 -0.00035 -0.00089 -0.00096 -0.00100 -0.00014 -0.00021 -0.00025 0.00116 0.00077 0.00191 0.00110 0.00070 0.00185 0.00142 0.00102 0.00217 0.00015 0.00050 0.00109 0.00028 0.00063 0.00122 0.00026 0.00061 0.00120 -0.00009 0.00060 -0.00092 -0.00039 0.00030 -0.00121 -0.00063 0.00006 -0.00146 -0.00043 -0.00271 -0.00062 -0.00290 0.00051 0.00050 0.00069 0.00068 0.00012 0.00018 0.00236 0.00243 -0.00025 0.00031 -0.00023 0.00032 0.00032 0.00025 0.00011 0.00004 -0.00025 -0.00080 -0.00004 -0.00059 -0.00470 -0.00489 -0.00449 -0.00492 -0.00511 -0.00471 2.74914 2.81032 2.78897 2.67396 2.92241 2.90112 2.08699 2.09186 2.92433 2.09103 2.08903 2.09041 2.90556 2.09314 2.09234 2.08219 2.09415 2.67557 2.67330 2.67152 2.06594 2.66326 2.06867 2.67744 2.68423 2.87204 2.07324 2.07306 2.09351 2.08723 2.08762 1.97713 2.06413 1.94292 1.94233 1.91683 1.89892 1.87550 1.88520 1.92100 1.90594 1.91865 1.91250 1.93056 1.87449 1.95681 1.96579 1.81628 1.85047 1.90734 1.96908 1.91936 1.91787 1.93453 1.90799 1.90621 1.87725 1.94388 1.81648 1.89873 1.96121 1.93195 1.90746 2.17213 2.01459 2.09644 2.07862 2.10389 2.09967 2.09049 2.07466 2.11804 2.05397 2.11631 2.11282 2.12804 2.07269 2.08237 2.11862 2.07959 2.08496 1.94261 1.94611 1.94636 1.87118 1.87097 1.88288 -1.13190 0.95358 3.09201 -0.98878 -3.10583 1.14533 -1.24578 2.88559 0.75857 0.24479 -2.90365 0.92738 -1.17277 3.05810 3.04896 0.94881 -1.10350 -1.14757 3.03547 0.98315 -0.92345 1.22270 -2.97346 -3.07011 -0.92396 1.16306 1.17606 -2.96098 -0.87396 -0.96016 1.14092 -3.06972 1.13603 -3.04608 -0.97353 -3.08380 -0.98273 1.08982 0.98439 3.01471 -1.13044 -1.12265 0.90767 3.04571 3.11089 -1.14197 0.99607 -3.13042 0.05927 0.01833 -3.07516 3.13773 -0.00140 -0.01039 3.13366 -0.00946 -3.13709 3.08416 -0.04347 -0.00688 3.14046 3.13218 -0.00366 -0.00724 3.12032 3.12087 -0.03476 0.01548 -3.13188 -3.11266 0.02317 -1.59559 0.49302 2.59909 1.53207 -2.66251 -0.55644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000420 0.000057 0.007643 0.001607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.027649e-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 R31 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14 5 7 5 8 4 5 15 16 6 17 18 19 7 20 21 22 23 9 10 12 24 13 25 12 13 14 26 27 28 29 30 1.4542 1.4879 1.4765 1.415 1.5464 1.5349 1.1043 1.107 1.5473 1.1065 1.1054 1.1062 1.5372 1.1076 1.1072 1.1018 1.108 1.4157 1.4146 1.4138 1.0932 1.4094 1.0946 1.4167 1.4203 1.5198 1.097 1.0969 1.1077 1.1045 1.1047 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A54 A55 A56 5 5 4 4 4 5 5 15 3 3 3 6 6 17 1 1 1 2 2 3 4 4 4 7 7 20 1 1 1 6 6 22 2 2 9 8 8 12 8 8 13 12 12 13 9 9 11 10 10 11 11 11 11 28 28 29 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 7 8 5 15 16 15 16 16 6 17 18 17 18 18 2 3 19 3 19 19 7 20 21 20 21 21 6 22 23 22 23 23 9 10 10 12 24 24 13 25 25 13 14 14 11 26 26 11 27 27 28 29 30 29 30 30 113.2613 118.253 111.3136 111.2632 109.8092 108.8469 107.4752 108.0007 110.0487 109.2022 109.9396 109.5833 110.6218 107.3941 112.1369 112.6263 104.1102 106.0256 109.2352 112.8044 109.9888 109.873 110.8383 109.3008 109.2528 107.5391 111.34 104.0557 108.7323 112.3854 110.7658 109.3065 124.4683 115.4093 120.1212 119.09 120.574 120.2727 119.7835 118.8757 121.3407 117.701 121.241 121.0536 121.9236 118.7569 119.3148 121.3693 119.1594 119.4706 111.2986 111.5168 111.5228 107.2149 107.2076 107.8537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 7 7 7 5 5 5 8 8 8 5 5 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 20 20 20 21 21 21 2 2 10 10 2 2 9 9 8 8 24 24 8 8 25 25 13 13 14 14 12 12 14 14 12 12 12 13 13 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 5 5 5 7 7 7 5 5 5 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 14 14 14 14 14 2 3 19 6 22 23 1 3 19 9 10 6 17 18 6 17 18 6 17 18 1 2 19 1 2 19 1 2 19 7 20 21 7 20 21 7 20 21 1 22 23 1 22 23 1 22 23 12 24 12 24 13 25 13 25 11 26 11 26 11 27 11 27 9 26 9 26 10 27 10 27 28 29 30 28 29 -64.7947 54.7066 177.2366 -56.6852 -177.9706 65.6196 -71.323 165.3802 43.5555 13.9182 -166.4852 53.1487 -67.1772 175.2362 174.7439 54.418 -63.1686 -65.7425 173.9315 56.345 -52.9762 70.0119 -170.4767 -175.9672 -52.9792 66.5323 67.3021 -169.7098 -50.1984 -55.0216 65.3408 -175.9445 65.0739 -174.5637 -55.849 -176.7039 -56.3415 62.3733 56.4064 172.6959 -64.7168 -64.3011 51.9884 174.5756 178.2772 -65.4333 57.1539 -179.3354 3.5513 1.0858 -176.0275 179.7495 -0.1085 -0.6349 179.507 -0.5484 -179.7524 176.5738 -2.6301 -0.3802 179.9174 179.4743 -0.2281 -0.433 178.7666 178.8067 -1.9936 0.9012 -179.3973 -178.3401 1.3614 -91.1515 28.528 149.1743 88.0629 -152.2577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:14,4,6,3,12,13,9,10,7,11,8,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:30OOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373450 0.000000 2.435949 2.413680 0.000000 2.879148 3.023154 1.526275 0.000000 1.429420 1.424666 1.528091 2.522566 0.000000 2.433792 3.551376 2.503367 1.523580 2.888278 0.000000 1.427325 2.903094 2.875022 2.504889 2.388082 1.522114 0.000000 3.130568 1.369101 3.617452 4.384685 2.378264 4.794610 3.877712 0.000000 3.139290 2.386506 4.445783 5.161145 2.969944 5.188716 3.952488 1.390936 0.000000 4.438370 2.387242 4.413500 5.265921 3.450011 5.938014 5.182828 1.390983 2.416089 0.000000 5.460082 4.150952 6.276135 7.160083 4.957220 7.457477 6.324958 2.781851 2.416079 2.416042 0.000000 4.458529 3.658397 5.739570 6.533939 4.277255 6.578078 5.303880 2.409076 1.394899 2.789724 1.394840 0.000000 5.451791 3.658844 5.714596 6.616956 4.623512 7.183813 6.274518 2.409109 2.789831 1.394801 1.394981 2.415992 0.000000 6.849412 5.642192 7.736994 8.649572 6.409928 8.915040 7.730812 4.273091 3.781997 3.781486 1.491240 2.500277 2.499678 0.000000 3.381776 2.614910 1.095590 2.154375 2.170953 3.449523 3.852896 3.701373 4.774364 4.156778 6.260930 5.963926 5.482050 7.696581 0.000000 2.729443 3.347299 1.097026 2.140742 2.152516 2.793257 3.304291 4.421047 5.086638 5.232521 6.931705 6.336719 6.454423 8.348539 1.774557 0.000000 3.337692 2.791340 2.158826 1.096764 2.842442 2.154603 2.817737 4.132698 5.031295 4.894493 6.891772 6.368257 6.260659 8.377019 2.440713 3.047981 0.000000 3.850863 4.024140 2.162506 1.095581 3.469180 2.160763 3.455109 5.380665 6.219427 6.150636 8.150083 7.580191 7.523801 9.637562 2.519410 2.428565 1.763000 0.000000 2.041127 2.067936 2.129848 3.444667 1.098092 3.837855 3.306281 2.486747 2.954539 3.364441 4.648922 4.056320 4.363984 6.021138 2.520211 2.386873 3.843720 4.260969 0.000000 2.716113 4.278175 2.792224 2.143071 3.303388 1.096960 2.147966 5.467422 5.770340 6.627073 8.061427 7.133208 7.842381 9.495973 3.797527 2.634891 3.048598 2.436486 4.045602 0.000000 3.377377 4.302521 3.457576 2.163760 3.874260 1.094918 2.162505 5.540998 5.921851 6.661067 8.186129 7.298244 7.909753 9.636019 4.285243 3.799759 2.452955 2.528641 4.877350 1.768696 0.000000 2.044434 3.872631 3.856674 3.452824 3.310398 2.154667 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AuxInfo=1/0/N:14,4,6,3,12,13,9,10,7,11,8,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:30OOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431671 0.000000 2.487524 2.405670 0.000000 2.933393 2.994100 1.546436 0.000000 1.454183 1.476545 1.534853 2.544145 0.000000 2.498313 3.592921 2.535029 1.547344 2.933666 0.000000 1.487875 2.982830 2.926893 2.526584 2.457107 1.537250 0.000000 3.090661 1.415034 3.727433 4.373550 2.482050 4.758610 3.797617 0.000000 3.087217 2.504782 4.423694 5.199164 2.933473 5.272351 4.058107 1.415680 0.000000 4.435534 2.391925 4.742265 5.236230 3.736293 5.785883 4.922903 1.414625 2.452612 0.000000 5.484489 4.263311 6.535678 7.205020 5.184918 7.423404 6.211278 2.851449 2.474691 2.467330 0.000000 4.438658 3.768599 5.812483 6.573373 4.338978 6.623150 5.332639 2.439097 1.413808 2.813073 1.416687 0.000000 5.452633 3.696642 6.056275 6.600294 4.912917 7.031240 6.007001 2.442969 2.825151 1.409356 1.420346 2.427991 0.000000 6.907402 5.782323 8.041998 8.721674 6.674369 8.897514 7.630881 4.370966 3.868247 3.860921 1.519756 2.559285 2.560079 0.000000 3.420539 2.570327 1.104297 2.202171 2.161090 3.505506 3.914147 3.841338 4.722574 4.621799 6.577874 6.027388 5.951104 8.062890 0.000000 2.777010 3.354529 1.106984 2.185670 2.145138 2.822437 3.352675 4.558530 5.017360 5.681221 7.270246 6.405298 6.932893 8.747711 1.788973 0.000000 3.347450 2.705669 2.177506 1.106541 2.840718 2.183228 2.806449 4.029744 5.065918 4.642342 6.789019 6.352971 6.021519 8.288899 2.497927 3.092690 0.000000 3.932289 3.985855 2.186134 1.105363 3.498899 2.195650 3.493354 5.391796 6.254959 6.179059 8.235797 7.632264 7.568640 9.754532 2.563954 2.499642 1.782569 0.000000 2.030424 2.116610 2.212588 3.520241 1.106189 3.903018 3.360325 2.657392 2.753072 3.939442 5.017177 4.063710 4.940013 6.433285 2.582089 2.459258 3.883556 4.361950 0.000000 2.780995 4.323702 2.820446 2.187763 3.335802 1.107620 2.171527 5.469278 5.808718 6.614904 8.110221 7.177890 7.835086 9.572194 3.847377 2.656552 3.098383 2.512277 4.104653 0.000000 3.446873 4.356367 3.505352 2.199757 3.937620 1.107163 2.170567 5.476873 6.056346 6.362532 8.056534 7.345738 7.592919 9.504434 4.365059 3.844634 2.508411 2.565037 4.954990 1.786547 0.000000 2.055236 3.946787 3.901611 3.502902 3.347977 2.206161 1.101793 4.547200 4.527526 5.698075 6.663425 5.682402 6.639615 7.991695 4.937700 4.135203 3.843903 4.361982 4.082711 2.493009 2.576103 0.000000 2.121367 2.683881 3.345978 2.819173 2.752303 2.190544 1.107968 3.351265 3.808404 4.257238 5.655358 4.975924 5.319700 7.060050 4.143883 4.039944 2.646293 3.838602 3.722471 3.097545 2.501774 1.802430 0.000000 2.439435 2.782463 4.169279 4.992890 2.639583 4.855773 3.602361 2.184832 1.093160 3.445553 3.459671 2.179929 3.917096 4.738396 4.664700 4.561276 5.080713 6.036409 2.352372 5.219095 5.710881 3.922005 3.634851 0.000000 4.876735 2.570354 4.710691 5.035896 4.025056 5.788228 5.168199 2.166794 3.436227 1.094645 3.464139 3.907596 2.188464 4.746945 4.432722 5.738591 4.284258 5.867519 4.389789 6.690868 6.269168 6.052699 4.437286 4.339985 0.000000 4.887831 4.663327 6.511011 7.316344 4.994160 7.213826 5.849267 3.427995 2.166735 3.910025 2.175406 1.097050 3.425655 2.763634 6.811755 6.973875 7.201892 8.380272 4.598298 7.658909 7.956648 6.027618 5.612106 2.493117 5.004490 0.000000 6.466716 4.558471 6.894793 7.359542 5.866327 7.875230 6.921666 3.432370 3.922022 2.167038 2.180288 3.426048 1.096929 2.765936 6.687755 7.821345 6.674398 8.276117 5.933738 8.735210 8.363532 7.579806 6.153185 5.013799 2.513286 4.338199 0.000000 7.461961 6.252594 8.413592 9.238016 7.087888 9.527325 8.322242 4.870349 4.375107 4.350038 2.181687 3.105085 3.083634 1.107748 8.332222 9.069456 8.846115 10.234065 6.706777 10.154261 10.208190 8.736461 7.822707 5.217557 5.188480 3.225524 3.186098 0.000000 7.062856 6.296755 8.487289 9.150857 7.038235 9.153407 7.786577 4.891648 4.118494 4.621056 2.181950 2.722041 3.436859 1.104504 8.630408 9.121754 8.791115 10.217673 6.770942 9.768590 9.752670 7.999915 7.273552 4.808436 5.581431 2.510710 3.766458 1.780800 0.000000 7.561353 6.264653 8.614540 9.161027 7.311728 9.364816 8.127019 4.892210 4.620702 4.121705 2.182163 3.425710 2.733174 1.104685 8.598602 9.405770 8.611683 10.180195 7.193718 10.125501 9.877069 8.508761 7.434027 5.558050 4.841436 3.746609 2.536461 1.780862 1.785613 0.000000 1.9668734 0.3186124 0.3008826 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6233 LenP2D= 20892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.63D-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= 168 168 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.215693398187 -616.305844457705 -0.090151059518 -616.475406905001 -0.169562447296 -616.479689763328 -0.004282858326 -616.489239619838 -0.009549856510 -616.489640846774 -0.000401226936 -616.489653610436 -0.000012763662 -616.489656390448 -0.000002780012 -616.489674617792 -0.000018227344 -616.489674756928 -0.000000139136 -616.489674844683 -0.000000087755 -616.489674927380 -0.000000082698 -616.489674934999 -0.000000007619 -616.489674935168 -0.000000000169 -616.489674935185 -0.000000000016 -616.489674935169 0.000000000016 -616.489674935 16 6.143671636718e+02 -3.226811907554e+03 1.101187956776e+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. 1.38763601e-01 2.09223007e-01 -6.63015867e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.015876595 -0.015100941 -0.022757774 0.022861659 0.022415545 0.022248660 0.004434408 0.005973721 0.006677049 0.001814397 0.004560942 0.005669669 0.013093630 0.012008954 -0.025568810 0.005430514 -0.000092787 0.000540038 0.015736145 -0.007546924 0.017927234 -0.010522519 -0.007552181 -0.001382157 -0.003467418 -0.019189268 -0.001199557 -0.000360373 0.016091752 0.002129978 -0.015432809 -0.003279472 0.000413073 0.004856307 -0.004445322 -0.000627147 0.002463117 0.006880400 0.001897400 -0.008577259 -0.001733534 0.002511599 -0.005037172 0.004591208 -0.002200294 -0.000792639 -0.002689721 -0.007018279 -0.003387239 0.002252855 0.005632080 0.005143797 0.004534569 -0.000459018 -0.005935830 -0.008021088 -0.003956273 0.003952493 -0.003957281 -0.005328198 0.003997665 -0.002733552 0.006068606 -0.001814445 -0.006283149 -0.003652694 -0.003570415 0.003561270 0.008492215 0.007947686 -0.001289689 -0.000739863 0.004986251 0.004620561 0.000968864 -0.003445402 -0.005423477 -0.000362265 -0.005157315 0.003771929 0.000461707 -0.006004243 -0.000455424 -0.006645058 -0.002580451 -0.005931870 -0.000421785 -0.004755942 0.004461976 0.000681001 0.025568810 0.008498593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.506683740411 -616.506895688524 -0.000211948112 -616.506890915394 0.000004773130 -616.506897849310 -0.000006933916 -616.507315841312 -0.000417992002 -616.507316829730 -0.000000988418 -616.507316516973 0.000000312757 -616.507317255484 -0.000000738511 -616.507317269712 -0.000000014228 -616.507317270598 -0.000000000887 -616.507317270720 -0.000000000122 -616.507317270724 -0.000000000004 -616.507317270735 -0.000000000011 -616.507317271 13 6.133728637594e+02 -3.200216921985e+03 1.088557690722e+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 -18.781755 -18.765769 -9.997487 -9.953358 -9.938991 -9.904056 -9.899507 -9.897347 -9.897242 -9.896651 -9.896619 -9.895533 -9.894526 -9.885927 -0.974269 -0.919490 -0.768407 -0.726420 -0.702488 -0.678876 -0.667759 -0.612659 -0.581154 -0.576903 -0.544867 -0.524789 -0.495066 -0.472120 -0.448090 -0.418814 -0.415049 -0.409806 -0.396885 -0.382340 -0.381194 -0.366814 -0.365988 -0.360647 -0.337892 -0.335708 -0.329923 -0.326018 -0.313967 -0.303469 -0.293871 -0.289812 -0.283903 -0.266582 -0.248959 -0.219066 -0.213652 -0.184424 -0.030637 -0.017631 0.060071 0.065563 0.097558 0.102716 0.107646 0.109700 0.114753 0.115923 0.121511 0.137405 0.142079 0.146957 0.154482 0.160032 0.162445 0.168217 0.170493 0.176694 0.189848 0.192765 0.195966 0.201678 0.205974 0.207432 0.213141 0.222490 0.232837 0.242561 0.254503 0.270213 0.274317 0.289669 0.290967 0.303923 0.314694 0.318554 0.321600 0.330056 0.345160 0.353805 0.362206 0.366364 0.372235 0.378626 0.388439 0.395817 0.406739 0.408620 0.415326 0.425940 0.427381 0.434707 0.444079 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0.92486 0.15565 0.24689 0.23811 0.51077 0.26671 0.51107 0.28327 0.51158 0.26371 0.51553 0.26546 0.51825 0.23941 0.51225 0.27998 0.51176 0.28522 0.51729 0.26489 0.51284 0.27361 0.51231 0.19931 0.51278 0.24174 0.51647 0.25740 0.51649 0.25486 0.50766 0.25981 0.51051 0.26640 0.51029 0.26767 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 -0.241335 -0.291271 -0.431257 -0.408879 -0.067273 -0.384728 -0.310820 0.359365 -0.332618 -0.390583 0.436675 -0.388671 -0.361773 -0.809540 0.222523 0.205665 0.224708 0.219006 0.242338 0.207764 0.203029 0.217822 0.213554 0.288385 0.245480 0.226123 0.228653 0.232536 0.223085 0.222037 0.00000 4.00482786e-01 1.18809485e-01 6.93626893e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0179 0.3020 0.1763 1.0763 -70.5856 -83.1933 -82.8478 1.5177 0.5266 0.3546 8.2900 -4.3178 -3.9722 1.5177 0.5266 0.3546 -12.4528 -2.1330 9.6412 -9.5605 -0.2495 11.5888 6.7188 -0.0128 8.7483 -13.6774 -3987.5255 -543.1772 -333.1886 -36.9057 -1.7314 -36.5207 -4.5215 3.0119 -12.0389 -775.1153 -752.3936 -146.7261 1.4636 6.7939 -18.4853 0 -616.5073173 2.79E-9 1.299E-4 6.1633996,-3.2101437,-2.9532559,1.1283891,0.3914824,0.263647 C01 [X(C12H16O2)] 0.4004828 0.1188095 0.0693627 @ 0.000130431 -0.000437356 0.000387930 0.000292779 -0.000114412 -0.000092368 0.000196899 0.000098111 0.000065258 -0.000073619 0.000019595 0.000008093 -0.000328027 0.000576152 -0.000151380 0.000185953 0.000013555 0.000019869 -0.000257297 -0.000084710 -0.000374590 -0.000035283 0.000024460 0.000024795 -0.000188619 -0.000211330 0.000045762 -0.000063255 0.000088137 -0.000002250 -0.000167270 -0.000001151 0.000024227 0.000211914 0.000030978 0.000020984 0.000133801 -0.000030720 -0.000048132 -0.000015491 -0.000029732 0.000072622 -0.000073238 0.000016179 -0.000039617 -0.000044700 -0.000030236 -0.000004992 -0.000001176 -0.000011636 -0.000017110 0.000047952 0.000013210 -0.000018730 0.000000964 -0.000113643 0.000023671 0.000000240 -0.000006051 0.000003735 -0.000032915 -0.000001770 0.000058708 0.000016142 -0.000015656 0.000020462 0.000039218 0.000077040 0.000119320 0.000075143 0.000050971 -0.000074437 0.000034456 0.000018543 -0.000024036 -0.000019340 -0.000036409 0.000013847 -0.000040292 0.000039329 -0.000002899 -0.000049066 0.000041162 -0.000013501 0.000018962 -0.000006423 -0.000059457 0.000004735 0.000023814 0.000014218 176.12719999999996 AuxInfo=1/0/N:14,4,6,3,12,13,9,10,7,11,8,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:30OOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000114531 EM64L-G09RevD.01 29-Aug-2017 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:14,4,6,3,12,13,9,10,7,11,8,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:30OOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2225.inp" -scrdir="/scratch/" chk=000114531-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 000114531 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| 0.000615 0.000157 0.076837 0.031559 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.892353e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 881.7790542698 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:14,4,6,3,12,13,9,10,7,11,8,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:30OOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.431671 0.000000 2.487525 2.405670 0.000000 2.933394 2.994100 1.546435 0.000000 1.454183 1.476546 1.534853 2.544145 0.000000 2.498313 3.592921 2.535030 1.547344 2.933667 0.000000 1.487875 2.982830 2.926893 2.526585 2.457107 1.537250 0.000000 3.090660 1.415033 3.727433 4.373550 2.482050 4.758610 3.797617 0.000000 3.087217 2.504783 4.423695 5.199165 2.933474 5.272352 4.058107 1.415681 0.000000 4.435533 2.391925 4.742265 5.236230 3.736294 5.785883 4.922903 1.414625 2.452612 0.000000 5.484488 4.263311 6.535679 7.205020 5.184919 7.423404 6.211278 2.851449 2.474691 2.467330 0.000000 4.438657 3.768598 5.812483 6.573373 4.338979 6.623150 5.332639 2.439097 1.413807 2.813073 1.416687 0.000000 5.452632 3.696641 6.056274 6.600293 4.912917 7.031239 6.007000 2.442969 2.825151 1.409355 1.420345 2.427991 0.000000 6.907401 5.782322 8.041998 8.721674 6.674369 8.897514 7.630881 4.370966 3.868247 3.860921 1.519756 2.559284 2.560079 0.000000 3.420539 2.570327 1.104297 2.202171 2.161090 3.505507 3.914147 3.841337 4.722575 4.621800 6.577874 6.027388 5.951103 8.062890 0.000000 2.777011 3.354530 1.106985 2.185670 2.145138 2.822437 3.352675 4.558530 5.017361 5.681222 7.270246 6.405298 6.932893 8.747711 1.788973 0.000000 3.347450 2.705669 2.177506 1.106541 2.840718 2.183229 2.806450 4.029743 5.065918 4.642342 6.789019 6.352971 6.021519 8.288899 2.497927 3.092691 0.000000 3.932289 3.985856 2.186134 1.105363 3.498899 2.195650 3.493354 5.391796 6.254959 6.179060 8.235797 7.632264 7.568640 9.754532 2.563954 2.499642 1.782569 0.000000 2.030424 2.116610 2.212588 3.520241 1.106190 3.903018 3.360325 2.657392 2.753073 3.939443 5.017178 4.063710 4.940013 6.433285 2.582089 2.459258 3.883556 4.361950 0.000000 2.780995 4.323702 2.820446 2.187764 3.335802 1.107620 2.171527 5.469278 5.808719 6.614904 8.110221 7.177890 7.835085 9.572193 3.847377 2.656552 3.098383 2.512277 4.104653 0.000000 3.446873 4.356367 3.505352 2.199758 3.937619 1.107162 2.170567 5.476872 6.056346 6.362532 8.056533 7.345737 7.592919 9.504433 4.365059 3.844634 2.508411 2.565037 4.954989 1.786547 0.000000 2.055236 3.946787 3.901611 3.502902 3.347977 2.206162 1.101793 4.547200 4.527526 5.698075 6.663424 5.682402 6.639614 7.991694 4.937700 4.135203 3.843903 4.361982 4.082711 2.493009 2.576103 0.000000 2.121367 2.683881 3.345978 2.819173 2.752303 2.190544 1.107969 3.351265 3.808404 4.257238 5.655358 4.975925 5.319700 7.060050 4.143883 4.039945 2.646293 3.838602 3.722471 3.097546 2.501773 1.802430 0.000000 2.439435 2.782462 4.169279 4.992890 2.639584 4.855773 3.602361 2.184831 1.093159 3.445552 3.459670 2.179928 3.917095 4.738395 4.664700 4.561276 5.080712 6.036409 2.352373 5.219095 5.710881 3.922004 3.634851 0.000000 4.876734 2.570354 4.710691 5.035896 4.025057 5.788228 5.168199 2.166794 3.436227 1.094646 3.464139 3.907596 2.188464 4.746944 4.432722 5.738592 4.284258 5.867519 4.389790 6.690868 6.269168 6.052698 4.437286 4.339984 0.000000 4.887830 4.663326 6.511011 7.316344 4.994160 7.213826 5.849266 3.427995 2.166734 3.910025 2.175406 1.097050 3.425655 2.763634 6.811755 6.973876 7.201892 8.380272 4.598298 7.658909 7.956647 6.027617 5.612106 2.493117 5.004490 0.000000 6.466715 4.558471 6.894793 7.359542 5.866327 7.875230 6.921666 3.432370 3.922022 2.167037 2.180287 3.426048 1.096929 2.765936 6.687755 7.821345 6.674398 8.276117 5.933738 8.735209 8.363532 7.579805 6.153185 5.013799 2.513286 4.338199 0.000000 7.461961 6.252594 8.413592 9.238017 7.087888 9.527325 8.322242 4.870350 4.375107 4.350037 2.181687 3.105086 3.083635 1.107748 8.332222 9.069457 8.846115 10.234066 6.706778 10.154261 10.208190 8.736460 7.822707 5.217557 5.188481 3.225524 3.186098 0.000000 7.062856 6.296754 8.487289 9.150858 7.038235 9.153407 7.786577 4.891648 4.118494 4.621056 2.181951 2.722041 3.436860 1.104504 8.630408 9.121755 8.791115 10.217673 6.770942 9.768590 9.752670 7.999915 7.273552 4.808436 5.581431 2.510710 3.766458 1.780800 0.000000 7.561353 6.264653 8.614541 9.161027 7.311729 9.364816 8.127019 4.892210 4.620702 4.121704 2.182163 3.425711 2.733174 1.104686 8.598602 9.405771 8.611683 10.180196 7.193718 10.125502 9.877069 8.508761 7.434027 5.558050 4.841436 3.746610 2.536461 1.780862 1.785613 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:14,4,6,3,12,13,9,10,7,11,8,5,1,2/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3/rA:30OOCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;;s9s11;s10s11;s11;s3;s3;s4;s4;s5;s6;s6;s7;s7;s9;s10;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9668733 0.3186124 0.3008826 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= 6233 LenP2D= 20892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.63D-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= 168 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -616.255906653592 -616.334073935115 -0.078167281523 -616.489194508340 -0.155120573225 -616.495352766700 -0.006158258360 -616.506563026069 -0.011210259369 -616.507134701324 -0.000571675254 -616.507158583305 -0.000023881981 -616.507164168262 -0.000005584957 -616.507293395456 -0.000129227194 -616.507293359853 0.000000035603 -616.507293635882 -0.000000276030 -616.507293696641 -0.000000060759 -616.507293704048 -0.000000007407 -616.507293704223 -0.000000000175 -616.507293704228 -0.000000000005 -616.507293704248 -0.000000000020 -616.507293704 16 6.133729833455e+02 -3.200217029848e+03 1.088557698529e+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= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282491. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 2.62D+02 1.08D+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= 8.12D+01 2.09D+00. 90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 2.87D-01 4.95D-02. 90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 9.03D-05 9.11D-04. 46 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 7.92D-09 7.77D-06. 3 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 6.88D-13 1.41D-07. 2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 4.37D-16 1.52D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 411 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.221 -2.702 121.315 -4.311 -8.559 93.778 284.242 -6.229 236.484 -12.803 -34.799 155.429 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.100S 2017-08-29T07:30:55.000+02:00 -18.78176 -18.76576 -9.99748 -9.95336 -9.93898 -9.90406 -9.89950 -9.89735 -9.89724 -9.89665 -9.89662 -9.89553 -9.89453 -9.88593 -0.97427 -0.91949 -0.76841 -0.72642 -0.70249 -0.67888 -0.66776 -0.61266 -0.58115 -0.57690 -0.54487 -0.52479 -0.49507 -0.47212 -0.44808 -0.41881 -0.41505 -0.40981 -0.39689 -0.38234 -0.38119 -0.36681 -0.36599 -0.36065 -0.33789 -0.33571 -0.32993 -0.32602 -0.31397 -0.30347 -0.29387 -0.28981 -0.28390 -0.26659 -0.24896 -0.21906 -0.21365 -0.18443 -0.03064 -0.01763 0.06008 0.06556 0.09755 0.10271 0.10764 0.10970 0.11475 0.11593 0.12151 0.13741 0.14208 0.14696 0.15448 0.16003 0.16245 0.16822 0.17049 0.17670 0.18984 0.19276 0.19597 0.20168 0.20597 0.20743 0.21314 0.22249 0.23283 0.24256 0.25450 0.27021 0.27432 0.28967 0.29097 0.30392 0.31469 0.31854 0.32159 0.33006 0.34516 0.35379 0.36221 0.36637 0.37223 0.37863 0.38844 0.39581 0.40673 0.40860 0.41533 0.42590 0.42740 0.43471 0.44407 0.44966 0.45230 0.47141 0.48498 0.51104 0.51634 0.53564 0.56775 0.57230 0.61359 0.63532 0.65074 0.66556 0.69361 0.73950 0.74673 0.76770 0.83627 0.86210 0.87935 0.90066 0.91496 0.92625 0.92794 0.96116 0.97000 0.97704 1.00154 1.01029 1.02586 1.03015 1.04901 1.07845 1.08854 1.09469 1.11096 1.11996 1.15947 1.16517 1.17896 1.19871 1.22919 1.25188 1.28017 1.29519 1.34915 1.36345 1.43519 1.48976 1.70213 1.88984 22.29982 22.44459 22.53625 22.54228 22.58336 22.59044 22.61689 22.65259 22.66400 22.66447 22.71001 22.78987 41.52935 41.60840 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 -0.241355 -0.291333 -0.431423 -0.408766 -0.067011 -0.384849 -0.310742 0.359349 -0.332666 -0.390619 0.436563 -0.388652 -0.361626 -0.809537 0.222528 0.205664 0.224670 0.218995 0.242315 0.207778 0.203037 0.217820 0.213523 0.288415 0.245512 0.226121 0.228632 0.232537 0.223082 0.222037 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 -0.241355 -0.291333 -0.003232 0.034899 0.175304 0.025966 0.120601 0.359349 -0.044252 -0.145107 0.436563 -0.162531 -0.132994 -0.131881 0.00000 -4.02679965e-01 1.17155890e-01 -5.87362692e-02 1.86220976e+02 -2.70200579e+00 1.21314512e+02 -4.31084623e+00 -8.55921190e+00 9.37784299e+01 -5.2619 -0.0004 0.0007 0.0007 3.5607 23.7918 34.1356 41.3340 59.9283 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 34.1246 40.8496 58.1776 90.6875 115.0411 174.8998 197.6388 249.1104 300.9718 329.5017 348.0847 370.9184 412.2252 432.6424 450.7411 505.9090 516.0080 565.5458 623.5673 653.2406 710.2360 738.1255 774.0555 796.5688 821.6290 828.2396 830.7917 849.6934 880.6120 891.3605 934.4102 940.1937 960.9303 984.5994 1006.7759 1011.2323 1019.4004 1045.9496 1053.0928 1107.3437 1116.8799 1120.5898 1171.8290 1176.5803 1185.7252 1207.2213 1223.1437 1252.3974 1270.5724 1304.8786 1311.0371 1333.9850 1343.7936 1349.6223 1355.8209 1365.6302 1371.3477 1396.7763 1412.8101 1446.3119 1456.8409 1462.1924 1473.3832 1474.3700 1476.5370 1499.6670 1586.9411 1622.9326 2971.5424 2984.9477 2991.4030 2998.3231 3001.0851 3025.1152 3044.9911 3051.6825 3059.6117 3073.1030 3080.5796 3089.2272 3121.3804 3124.1616 3160.6049 3173.0357 1.0725 3.2791 3.8082 3.6890 3.9034 3.7850 3.1164 3.0053 2.6726 3.3498 2.1092 3.2427 2.9719 3.8454 4.0865 2.4401 2.4366 4.8890 4.6119 4.5937 3.1383 3.6581 4.0040 2.7033 1.5403 1.9254 1.3778 2.9261 2.6839 3.1259 1.5756 1.3367 1.3587 1.4083 2.8032 2.5685 2.5557 1.5339 1.8702 1.9180 1.8808 1.3531 1.4092 1.4126 1.3505 2.0639 3.8677 1.2366 1.2168 1.2804 1.3746 1.1992 1.3851 1.5210 1.4270 1.2823 5.1581 1.2253 3.3447 1.0906 1.0882 1.0855 1.0516 1.0946 1.0934 2.6008 6.5692 6.4531 1.0386 1.0599 1.0656 1.0602 1.0652 1.0860 1.1000 1.0950 1.1009 1.1023 1.0995 1.1020 1.0899 1.0893 1.0952 1.0943 0.0007 0.0032 0.0076 0.0179 0.0304 0.0682 0.0717 0.1099 0.1426 0.2143 0.1506 0.2629 0.2975 0.4241 0.4892 0.3680 0.3823 0.9213 1.0566 1.1549 0.9327 1.1743 1.4135 1.0106 0.6126 0.7782 0.5603 1.2447 1.2263 1.4633 0.8105 0.6962 0.7392 0.8044 1.6740 1.5475 1.5647 0.9887 1.2220 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