Gaussian 09 GINC-KIMIK2035 CBGUSER 000295184 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 309.6617999999998 0 1 AuxInfo=1/0/N:12,13,14,15,23,22,16,10,11,21,20,5,6,7,8,19,18,9,17,1,4,3,2/E:(1,2,3,4)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45ClOO1NCCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s6;s6;s10s11;s2s3s4;s4;s1s18;s18;s19;s20;s21s22;s5;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26803.inp" -scrdir="/scratch/" chk=000295184.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295184 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 35 16 16 14 12 12 12 12 12 12 12 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 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 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 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 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 18 18 19 20 20 21 21 22 22 23 19 9 17 17 17 18 41 7 12 13 24 8 14 15 25 9 10 9 11 16 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 20 21 22 42 23 43 23 44 45 1.7234 1.4188 1.3957 1.2075 1.4018 1.4254 1.0288 1.5151 1.5322 1.5338 1.1234 1.5151 1.5338 1.5322 1.1234 1.4047 1.4015 1.4047 1.4016 1.3977 1.0892 1.3977 1.0892 1.0954 1.0958 1.0961 1.1004 1.0943 1.0954 1.0954 1.0943 1.1004 1.0961 1.0958 1.0954 1.0895 1.4126 1.4085 1.396 1.3941 1.0969 1.3962 1.0915 1.3998 1.0912 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 17 17 18 7 7 7 12 12 13 8 8 8 14 14 15 5 5 9 6 6 9 2 2 7 7 7 16 8 8 16 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 10 10 11 2 2 3 4 4 19 1 1 18 18 18 22 19 19 23 20 20 23 21 21 22 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 18 41 41 12 13 24 13 24 24 14 15 25 15 25 25 9 10 10 9 11 11 7 8 8 16 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 11 40 40 3 4 4 19 20 20 18 21 21 22 42 42 23 43 43 23 44 44 22 45 45 117.0844 124.229 117.186 118.585 112.0751 108.9371 108.2346 111.5834 107.5314 108.35 108.9365 112.0741 108.2349 111.586 108.3478 107.5323 120.5839 122.4562 116.94 120.5829 122.4561 116.941 117.8831 117.878 124.0694 120.5901 119.5705 119.8376 120.5893 119.5703 119.8386 112.1549 110.8617 111.2512 107.1272 107.6047 107.6196 111.0767 111.3695 111.7884 107.7831 106.9651 107.64 111.7889 111.3694 111.0752 107.6401 106.9663 107.783 111.251 110.8621 112.155 107.6195 107.6042 107.1274 120.8633 119.5674 119.5677 124.8942 105.5221 129.5836 119.3269 122.1133 118.5598 120.6763 118.1741 121.1495 120.0296 120.1393 119.8311 119.6205 119.8536 120.5259 120.846 119.3315 119.8225 119.7946 119.9973 120.2081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 17 17 9 9 18 18 41 41 17 17 41 41 12 12 13 13 24 24 7 7 7 13 13 13 24 24 24 7 7 7 12 12 12 24 24 24 14 14 15 15 25 25 8 8 8 15 15 15 25 25 25 8 8 8 14 14 14 25 25 25 5 5 10 10 5 5 9 9 6 6 11 11 6 6 9 9 7 7 26 26 8 8 27 27 4 4 20 20 4 4 19 19 1 1 18 18 18 18 42 42 19 19 43 43 20 20 44 44 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 17 17 17 17 17 17 18 18 18 18 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 7 8 3 4 2 3 2 3 19 20 19 20 9 10 9 10 9 10 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 11 9 11 9 11 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 8 2 8 16 26 16 26 2 7 2 7 16 27 16 27 11 40 11 40 10 40 10 40 1 21 1 21 22 42 22 42 23 43 23 43 23 44 23 44 22 45 22 45 21 45 21 45 -92.2826 92.2538 -0.0066 -179.9953 179.9975 0.0095 -0.0059 -179.9939 179.9995 -0.0009 0.003 -179.9975 -139.7957 41.8784 96.2305 -82.0954 -21.3807 160.2933 -67.6397 172.6609 52.94 54.8428 -64.8566 175.4225 173.5295 53.8301 -65.8908 -55.1274 -175.2782 64.2675 -179.392 60.4573 -59.997 62.4107 -57.74 -178.1943 -96.2278 82.0932 139.7962 -41.8828 21.3805 -160.2985 -64.2611 175.2842 55.1347 60.0035 -60.4513 179.3992 178.202 57.7473 -62.4022 -52.9417 -172.6627 67.6372 -175.4246 64.8545 -54.8457 65.8894 -53.8315 -173.5317 7.3418 -177.4997 -174.2427 0.9158 178.1217 -1.3843 -0.2618 -179.7678 -7.3444 177.4969 174.2449 -0.9139 -178.1207 1.3863 0.2579 179.7648 -0.3419 -179.8792 179.1628 -0.3745 0.3439 179.8812 -179.1617 0.3756 -0.0003 179.9998 -179.9999 0.0002 -179.9999 0.0 -0.0003 179.9996 -179.9999 0.0001 0.0 -179.9999 0.0002 -179.9998 -179.9997 0.0003 -0.0001 179.9999 179.9999 -0.0002 0.0 -180.0 180.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 270 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 14945 LenP2D= 46266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.43D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00319 0.00322 0.00340 0.00407 0.00567 0.01356 0.01440 0.01455 0.01492 0.01512 0.01668 0.01748 0.01770 0.01972 0.02031 0.02033 0.02065 0.02070 0.02090 0.02095 0.02104 0.02104 0.02113 0.02124 0.02126 0.02138 0.02141 0.02584 0.03804 0.03970 0.04841 0.04849 0.05337 0.05417 0.05485 0.05515 0.05573 0.05575 0.05581 0.05588 0.05726 0.05749 0.06860 0.13688 0.15447 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16007 0.16020 0.16040 0.16252 0.16403 0.16858 0.17862 0.18254 0.18356 0.22022 0.22093 0.22701 0.23180 0.23449 0.24173 0.24902 0.24966 0.25000 0.25003 0.25027 0.25706 0.26957 0.28290 0.29077 0.29222 0.29289 0.29484 0.30845 0.31218 0.31250 0.31468 0.33646 0.33754 0.33866 0.34119 0.34138 0.34149 0.34158 0.34198 0.34199 0.34203 0.34312 0.34326 0.34606 0.34664 0.34740 0.34881 0.34900 0.34975 0.35234 0.37516 0.40974 0.41473 0.41733 0.42181 0.42988 0.43632 0.44331 0.44898 0.45015 0.45274 0.45538 0.45843 0.45905 0.46223 0.47577 0.48941 0.53704 0.98503 RFO step: Lambda=-1.34562746D-06. 1 2 3 0.00226552 0.00000236 0.00000000 0.00000147 0.00000038 0.00000038 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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 3.47447 2.72911 2.67922 2.36480 2.61815 2.67082 1.93764 2.89342 2.92859 2.93845 2.09014 2.89340 2.93852 2.92852 2.09014 2.67819 2.67796 2.67821 2.67792 2.66554 2.07042 2.66557 2.07042 2.08938 2.08936 2.08785 2.08677 2.08994 2.09005 2.09005 2.08994 2.08680 2.08784 2.08936 2.08938 2.07046 2.68580 2.68839 2.65072 2.66362 2.06364 2.67235 2.06653 2.67060 2.06921 2.06792 2.06101 2.22137 2.02192 2.03990 1.96068 1.92340 1.88354 1.93865 1.87351 1.88078 1.92337 1.96089 1.88331 1.93865 1.88065 1.87366 2.12830 2.11441 2.04003 2.12791 2.11477 2.04005 2.05924 2.05882 2.16349 2.11213 2.08193 2.08913 2.11211 2.08199 2.08908 1.94849 1.92172 1.94337 1.87484 1.88353 1.88945 1.93673 1.92760 1.93255 1.89564 1.88452 1.88527 1.93258 1.92763 1.93684 1.88528 1.88438 1.89559 1.94338 1.92168 1.94853 1.88944 1.88360 1.87477 2.09856 2.09233 2.09230 2.18223 1.86108 2.23987 2.07655 2.15550 2.05114 2.07422 2.06783 2.14113 2.09835 2.06856 2.11628 2.07699 2.09243 2.11377 2.11380 2.07604 2.09335 2.08496 2.08946 2.10876 -1.59846 1.60213 0.00011 3.14153 -3.14117 0.00024 0.00013 3.14154 3.14115 -0.00043 -0.00014 3.14146 -2.28385 0.89089 1.82750 -1.28094 -0.22196 2.95279 -1.11737 3.08497 0.98911 1.04601 -1.03484 -3.13070 3.09800 1.01715 -1.07870 -0.98019 -3.08338 1.11231 3.11855 1.01536 -1.07213 1.07098 -1.03221 -3.11970 -1.82442 1.28381 2.28681 -0.88815 0.22474 -2.95021 -1.11261 3.08303 0.97980 1.07208 -1.01546 -3.11869 3.11976 1.03222 -1.07101 -0.98872 -3.08455 1.11788 3.13097 1.03515 -1.04561 1.07903 -1.01679 -3.09755 0.09236 -3.11206 -3.08104 -0.00228 3.11117 -0.02966 0.00112 -3.13971 -0.09250 3.11191 3.08110 0.00233 -3.11106 0.02982 -0.00122 3.13966 -0.00014 -3.14030 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0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00149 -0.00022 0.00094 0.00018 -0.00005 -0.00014 -0.00005 0.00043 0.00026 -0.00020 -0.00021 0.00045 -0.00020 0.00023 -0.00022 -0.00008 0.00010 0.00003 0.00010 0.00022 0.00006 0.00023 0.00007 0.00016 0.00019 0.00018 0.00013 0.00028 0.00024 0.00025 0.00028 0.00012 0.00018 0.00020 0.00017 0.00005 0.00045 -0.00035 0.00031 0.00020 -0.00004 -0.00022 0.00025 0.00024 0.00005 0.00003 0.00028 0.00068 -0.00113 0.00046 -0.00027 0.00054 -0.00030 0.00004 -0.00005 0.00003 0.00048 -0.00029 -0.00021 -0.00001 0.00010 -0.00008 -0.00014 0.00002 0.00010 0.00001 -0.00009 0.00007 -0.00010 0.00017 -0.00005 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00007 -0.00011 -0.00011 -0.00014 0.00014 0.00006 0.00019 0.00024 -0.00022 0.00021 -0.00020 0.00018 -0.00021 0.00019 -0.00022 0.00021 -0.00020 0.00018 -0.00017 -0.00015 -0.00011 -0.00009 0.00019 0.00005 0.00014 -0.00012 0.00006 0.00006 -0.00005 -0.00025 0.00030 -0.00056 -0.00019 0.00074 0.00054 0.00064 -0.00118 -0.00001 -0.00009 0.00010 0.00076 -0.00070 -0.00006 -0.00026 0.00005 0.00022 -0.00005 -0.00007 0.00013 0.00115 0.00061 0.00017 0.00012 -0.00002 -0.00008 -0.00003 -0.00009 -0.00001 -0.00001 0.00000 0.00001 0.00199 0.00260 0.00174 0.00235 0.00158 0.00219 0.00111 0.00108 0.00100 0.00164 0.00161 0.00154 0.00166 0.00163 0.00156 -0.00029 -0.00006 0.00022 -0.00036 -0.00012 0.00015 -0.00033 -0.00010 0.00018 -0.00185 -0.00222 -0.00199 -0.00236 -0.00159 -0.00196 -0.00029 -0.00002 0.00020 -0.00032 -0.00005 0.00018 -0.00036 -0.00009 0.00013 -0.00108 -0.00115 -0.00118 -0.00149 -0.00156 -0.00160 -0.00156 -0.00162 -0.00166 -0.00051 0.00008 -0.00110 -0.00051 -0.00015 -0.00014 0.00043 0.00045 0.00063 0.00005 0.00099 0.00041 0.00012 0.00005 -0.00023 -0.00030 -0.00029 -0.00011 -0.00030 -0.00013 0.00018 0.00000 0.00025 0.00007 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 3.47298 2.72889 2.68016 2.36498 2.61811 2.67068 1.93759 2.89385 2.92885 2.93825 2.08993 2.89386 2.93832 2.92876 2.08991 2.67810 2.67806 2.67824 2.67802 2.66576 2.07048 2.66580 2.07049 2.08954 2.08955 2.08803 2.08691 2.09021 2.09029 2.09030 2.09022 2.08692 2.08802 2.08955 2.08955 2.07051 2.68625 2.68803 2.65103 2.66383 2.06359 2.67213 2.06678 2.67084 2.06925 2.06795 2.06129 2.22204 2.02079 2.04035 1.96040 1.92394 1.88324 1.93869 1.87345 1.88080 1.92386 1.96060 1.88310 1.93864 1.88075 1.87358 2.12816 2.11443 2.04013 2.12792 2.11468 2.04012 2.05915 2.05899 2.16344 2.11213 2.08186 2.08920 2.11212 2.08191 2.08916 1.94838 1.92161 1.94323 1.87498 1.88359 1.88964 1.93696 1.92738 1.93276 1.89544 1.88469 1.88506 1.93278 1.92741 1.93705 1.88508 1.88456 1.89543 1.94323 1.92157 1.94844 1.88962 1.88365 1.87491 2.09844 2.09239 2.09236 2.18219 1.86083 2.24017 2.07599 2.15531 2.05189 2.07476 2.06847 2.13995 2.09834 2.06847 2.11638 2.07775 2.09172 2.11371 2.11354 2.07608 2.09356 2.08491 2.08939 2.10889 -1.59731 1.60274 0.00029 -3.14154 -3.14118 0.00017 0.00011 3.14145 3.14114 -0.00043 -0.00014 3.14147 -2.28186 0.89350 1.82924 -1.27859 -0.22038 2.95497 -1.11626 3.08605 0.99012 1.04765 -1.03323 -3.12916 3.09967 1.01879 -1.07714 -0.98048 -3.08344 1.11253 3.11819 1.01524 -1.07198 1.07065 -1.03230 -3.11952 -1.82627 1.28158 2.28482 -0.89051 0.22316 -2.95218 -1.11291 3.08301 0.98001 1.07176 -1.01550 -3.11851 3.11940 1.03213 -1.07087 -0.98981 -3.08570 1.11669 3.12948 1.03359 -1.04721 1.07748 -1.01841 -3.09921 0.09185 -3.11199 -3.08214 -0.00279 3.11102 -0.02980 0.00155 -3.13926 -0.09187 3.11196 3.08209 0.00274 -3.11093 0.02987 -0.00145 3.13935 -0.00043 -3.14041 3.14038 0.00040 0.00038 3.14036 -3.14042 -0.00044 0.00001 -3.14157 3.14159 0.00001 3.14156 0.00001 -0.00001 -3.14157 -3.14158 0.00000 0.00000 3.14158 0.00001 -3.14158 3.14156 -0.00003 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000421 0.000058 0.008918 0.002265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.410759e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 18 18 19 20 20 21 21 22 22 23 19 9 17 17 17 18 41 7 12 13 24 8 14 15 25 9 10 9 11 16 26 16 27 28 29 30 31 32 33 34 35 36 37 38 39 40 19 20 21 22 42 23 43 23 44 45 1.8386 1.4442 1.4178 1.2514 1.3855 1.4133 1.0254 1.5311 1.5497 1.555 1.1061 1.5311 1.555 1.5497 1.1061 1.4172 1.4171 1.4172 1.4171 1.4105 1.0956 1.4106 1.0956 1.1057 1.1056 1.1048 1.1043 1.1059 1.106 1.106 1.1059 1.1043 1.1048 1.1056 1.1057 1.0956 1.4213 1.4226 1.4027 1.4095 1.092 1.4141 1.0936 1.4132 1.095 1.0943 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 17 17 18 7 7 7 12 12 13 8 8 8 14 14 15 5 5 9 6 6 9 2 2 7 7 7 16 8 8 16 5 5 5 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 10 10 11 2 2 3 4 4 19 1 1 18 18 18 22 19 19 23 20 20 23 21 21 22 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 18 41 41 12 13 24 13 24 24 14 15 25 15 25 25 9 10 10 9 11 11 7 8 8 16 26 26 16 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 11 40 40 3 4 4 19 20 20 18 21 21 22 42 42 23 43 43 23 44 44 22 45 45 118.087 127.2749 115.8477 116.8774 112.3385 110.2028 107.9189 111.0767 107.344 107.7605 110.2012 112.3508 107.9057 111.0763 107.7534 107.3529 121.9426 121.1467 116.8851 121.9204 121.1675 116.8861 117.986 117.9615 123.9587 121.016 119.2859 119.6981 121.0152 119.2891 119.6957 111.6404 110.1066 111.3466 107.4204 107.9184 108.2574 110.9663 110.4435 110.7272 108.612 107.975 108.0183 110.7289 110.445 110.9727 108.0187 107.967 108.6095 111.3477 110.1043 111.6426 108.2567 107.9221 107.4162 120.2388 119.8814 119.8797 125.0328 106.6323 128.3349 118.9774 123.501 117.5217 118.8443 118.4779 122.6778 120.2264 118.5195 121.2541 119.0028 119.8872 121.11 121.1118 118.9482 119.9399 119.4595 119.7172 120.8233 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 17 17 9 9 18 18 41 41 17 17 41 41 12 12 13 13 24 24 7 7 7 13 13 13 24 24 24 7 7 7 12 12 12 24 24 24 14 14 15 15 25 25 8 8 8 15 15 15 25 25 25 8 8 8 14 14 14 25 25 25 5 5 10 10 5 5 9 9 6 6 11 11 6 6 9 9 7 7 26 26 8 8 27 27 4 4 20 20 4 4 19 19 1 1 18 18 18 18 42 42 19 19 43 43 20 20 44 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 17 17 17 17 17 17 18 18 18 18 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 7 8 3 4 2 3 2 3 19 20 19 20 9 10 9 10 9 10 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 9 11 9 11 9 11 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 8 2 8 16 26 16 26 2 7 2 7 16 27 16 27 11 40 11 40 10 40 10 40 1 21 1 21 22 42 22 42 23 43 23 43 23 44 23 44 22 45 22 45 21 45 21 -91.585 91.7954 0.0063 -180.0037 -179.9755 0.014 0.0076 179.9972 179.9748 -0.0245 -0.0081 179.9925 -130.8552 51.0443 104.7083 -73.3922 -12.7173 169.1822 -64.0203 176.7557 56.672 59.9318 -59.2922 -179.3759 177.5025 58.2786 -61.8051 -56.1607 -176.6647 63.7306 178.68 58.1759 -61.4288 61.3629 -59.1411 -178.7458 -104.5316 73.5567 131.0246 -50.8871 12.8769 -169.0348 -63.748 176.6447 56.1385 61.4258 -58.1814 -178.6876 178.7492 59.1419 -61.3642 -56.6497 -176.7317 64.0496 179.3914 59.3094 -59.9092 61.8241 -58.2579 -177.4765 5.292 -178.3081 -176.5307 -0.1308 178.257 -1.6994 0.0641 -179.8923 -5.2998 178.2995 176.5343 0.1335 -178.2505 1.7083 -0.0698 179.889 -0.0083 -179.9259 179.9479 0.0303 0.0112 179.9289 -179.9474 -0.0297 -0.0003 -179.9989 179.9991 0.0005 179.9989 0.0004 -0.0005 -179.999 -179.9989 0.0007 -0.0003 179.9993 0.0002 -179.9997 179.9987 -0.0012 0.0 -179.9995 -179.9996 0.0009 0.0 179.9996 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6617999999998 AuxInfo=1/0/N:12,13,14,15,23,22,16,10,11,21,20,5,6,7,8,19,18,9,17,1,4,3,2/E:(1,2,3,4)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45ClOO1NCCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s6;s6;s10s11;s2s3s4;s4;s1s18;s18;s19;s20;s21s22;s5;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.809702 0.000000 5.323984 2.309635 0.000000 2.999585 2.227153 2.362230 0.000000 6.608455 2.844250 3.646502 4.256482 0.000000 6.608008 2.844103 3.645380 4.255837 5.065178 0.000000 6.995274 2.418692 3.419973 4.386915 1.515128 3.855347 0.000000 6.995073 2.418619 3.419417 4.386624 3.855363 1.515120 2.481288 0.000000 6.228163 1.418777 2.746063 3.559949 2.536616 2.536587 1.404669 1.404659 0.000000 8.368795 3.682243 4.491102 5.727212 2.557176 4.342118 1.401549 2.827906 2.391927 0.000000 8.368640 3.682207 4.490675 5.726995 4.342146 2.557170 2.827924 1.401552 2.391934 2.431302 0.000000 7.579937 4.135382 5.177963 5.573294 1.532197 6.237172 2.527480 4.929021 3.738015 2.999565 5.152074 0.000000 7.032137 3.626899 3.411684 4.531862 1.533784 5.730777 2.481218 4.592650 3.374543 3.267546 5.031093 2.535563 0.000000 7.031630 3.626733 3.410217 4.531121 5.730733 1.533782 4.592584 2.481200 3.374480 5.031029 3.267506 7.061843 6.019346 0.000000 7.579363 4.135231 5.176843 5.572584 6.237170 1.532203 4.929014 2.527464 3.737987 5.152051 2.999567 7.216856 7.061888 2.535606 0.000000 8.967241 4.164908 4.934420 6.282569 3.836381 3.836362 2.431376 2.431363 2.749655 1.397676 1.397670 4.353675 4.488913 4.488860 4.353664 0.000000 4.388280 1.395740 1.207502 1.401769 3.393701 3.393044 3.249494 3.249179 2.400883 4.511245 4.511021 4.855324 3.607014 3.606247 4.854668 5.017140 0.000000 2.729416 3.606715 2.983285 1.425371 5.355092 5.354202 5.624346 5.623948 4.860102 6.949009 6.948691 6.677573 5.318019 5.316934 6.676549 7.515940 2.498889 0.000000 1.723415 4.652820 4.382250 2.449389 6.393209 6.392419 6.771859 6.771506 6.008736 8.136067 8.135780 7.577896 6.461478 6.460535 7.576934 8.729525 3.762721 1.412602 0.000000 4.023375 4.311617 2.857071 2.479931 5.771843 5.770708 6.010482 6.009972 5.325858 7.231889 7.231463 7.180835 5.374193 5.372721 7.179536 7.763575 2.962817 1.408501 2.425227 0.000000 2.681548 5.963855 5.351378 3.737084 7.571945 7.571016 8.009410 8.008995 7.276641 9.359525 9.359174 8.761454 7.453240 7.452106 8.760301 9.957243 4.942427 2.446266 1.395962 2.808386 0.000000 4.504789 5.694123 4.187758 3.745717 7.049667 7.048460 7.371840 7.371298 6.718014 8.581228 8.580759 8.415278 6.528557 6.526987 8.413837 9.118689 4.355816 2.427482 2.781701 1.394084 2.418890 0.000000 3.984670 6.401039 5.272363 4.241683 7.858948 7.857832 8.271052 8.270554 7.581545 9.557094 9.556662 9.137029 7.482459 7.481052 9.135657 10.130938 5.180844 2.816740 2.413441 2.429821 1.396193 1.399797 0.000000 5.542915 2.341748 3.436847 3.427135 1.123441 4.978084 2.150110 4.018010 2.619398 3.430932 4.802158 2.155637 2.167847 5.713934 6.177120 4.568299 2.869612 4.545977 5.454037 5.166202 6.672331 6.432425 7.096149 0.000000 5.542414 2.341574 3.435714 3.426373 4.978078 1.123439 4.017994 2.150105 2.619368 4.802134 3.430941 6.177130 5.713954 2.167814 2.155655 4.568292 2.868866 4.544980 5.453159 5.164996 6.671332 6.431167 7.094977 4.643306 0.000000 9.092182 4.569313 5.267204 6.512870 2.772156 5.431170 2.158139 3.917018 3.386939 1.089246 3.414191 2.734572 3.316042 6.075988 6.209408 2.157519 5.335724 7.688463 8.859309 7.931183 10.055147 9.244303 10.227758 3.804453 5.871109 0.000000 9.091914 4.569250 5.266539 6.512517 5.431196 2.772149 3.917035 2.158139 3.386939 3.414198 1.089245 6.209436 6.076047 3.316000 2.734587 2.157523 5.335372 7.687935 8.858826 7.930473 10.054550 9.243510 10.227022 5.871131 3.804464 4.306446 0.000000 8.603163 4.893937 5.704795 6.435783 2.193926 6.698957 2.870625 5.278833 4.239753 2.852064 5.231117 1.095376 2.773905 7.436661 7.634209 4.194145 5.569924 7.513873 8.498707 7.879926 9.650112 9.105649 9.924163 3.090596 6.802778 2.208280 6.240051 0.000000 7.502422 4.716443 5.642909 5.792904 2.178134 7.084212 3.475787 5.860182 4.580320 4.070447 6.195230 1.095815 2.832848 7.875712 8.120722 5.437003 5.279276 6.762742 7.536207 7.285806 8.646952 8.424283 9.048954 2.452089 6.904332 3.759099 7.264015 1.762849 0.000000 7.626335 4.195951 5.663375 5.807660 2.183220 6.126235 2.744202 4.856014 3.787864 3.120512 5.046256 1.096080 3.492971 7.151015 6.919813 4.311494 5.166676 7.028236 7.844114 7.692742 9.104923 8.969376 9.612304 2.537806 6.039540 2.964847 6.053677 1.768471 1.768993 0.000000 6.611725 3.280958 2.459190 3.920588 2.185671 5.228752 2.699563 4.282598 3.167269 3.599404 4.877083 3.496483 1.100363 5.293722 6.661288 4.595158 2.908771 4.583978 5.834526 4.466310 6.767966 5.626515 6.678863 2.527852 5.203196 3.898398 5.863481 3.793827 3.835194 4.341641 0.000000 6.986778 4.298619 4.025646 4.803895 2.184718 6.652256 3.446724 5.587482 4.298818 4.268611 6.096836 2.804869 1.094251 6.936403 8.007352 5.543202 4.144880 5.409059 6.415251 5.461241 7.307271 6.481055 7.336240 2.498426 6.514080 4.192487 7.151411 3.112789 2.661965 3.828894 1.773039 0.000000 8.106079 4.422134 4.088113 5.514976 2.190793 6.152382 2.781656 4.891740 3.860273 3.083803 5.037367 2.808056 1.095381 6.362238 7.414720 4.271125 4.462619 6.293330 7.489061 6.223439 8.449038 7.347182 8.386293 3.098761 6.316762 2.872918 6.029499 2.600382 3.220239 3.795706 1.764668 1.767398 0.000000 8.105582 4.421933 4.086704 5.514270 6.152252 2.190798 4.891590 2.781592 3.860147 5.037220 3.083704 7.414587 6.362137 1.095382 2.808167 4.270998 4.461883 6.292291 7.488147 6.222007 8.447922 7.345620 8.384893 6.316665 3.098744 6.029351 2.872844 7.640160 8.301188 7.524324 5.672693 7.347264 6.525223 0.000000 6.986210 4.298502 4.024104 4.803078 6.652262 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5.896202 7.696501 6.950561 7.785893 6.726349 2.501118 7.247533 4.087266 8.599965 8.992714 8.142991 6.679516 8.265046 7.775614 1.789720 0.000000 6.924037 3.560926 2.817584 4.260021 5.536084 2.206060 4.487922 2.760834 3.370057 4.991066 3.559789 6.940263 5.772360 1.104287 3.524673 4.610328 3.266022 4.960269 6.193675 4.904681 7.170054 6.080506 7.120720 5.474380 2.522787 5.990102 3.766798 7.319925 7.710272 7.109692 5.007313 6.678287 6.155175 1.787792 1.795002 0.000000 7.292619 4.102142 5.709450 5.711057 6.096439 2.206539 4.854783 2.807833 3.761101 5.130161 3.314474 6.780689 7.255989 3.529285 1.104838 4.486760 5.121601 6.936398 7.680320 7.716354 8.969891 8.999374 9.571671 5.995980 2.520726 6.141185 3.246115 7.190753 7.712619 6.265128 7.114372 8.146942 7.628190 3.844691 3.815688 4.382924 0.000000 7.422899 4.746362 5.760132 5.853891 7.146991 2.191333 5.899404 3.511308 4.610615 6.246541 4.129156 8.084790 8.089285 2.800059 1.105641 5.502627 5.350331 6.837507 7.572186 7.441678 8.712672 8.596557 9.181984 6.967228 2.478944 7.319880 3.826317 8.527175 8.980274 7.710875 7.713916 8.995355 8.503128 3.176326 2.582783 3.809181 1.791222 0.000000 8.503754 4.892589 5.887547 6.506767 6.693541 2.210869 5.255752 2.870209 4.223741 5.210902 2.864220 7.520124 7.593920 2.828416 1.105652 4.193055 5.668027 7.633287 8.566086 8.129780 9.776000 9.393108 10.154186 6.792723 3.093640 6.220937 2.260999 7.744701 8.528769 7.192069 7.321840 8.601821 7.788292 2.647469 3.156662 3.849004 1.787441 1.782330 0.000000 10.037086 5.323681 6.001594 7.439700 4.742139 4.742365 3.450051 3.450028 3.881002 2.174850 2.174847 5.104490 5.247402 5.249367 5.103951 1.095643 6.162189 8.669341 9.881150 8.939309 11.138684 10.308518 11.334053 5.573365 5.573085 2.499201 2.499152 4.661869 6.171334 5.173567 5.419166 6.286968 4.794299 4.797104 6.288862 5.421503 5.171533 6.171154 4.662115 0.000000 2.463581 2.280320 3.229841 1.025353 4.449475 4.447957 4.564309 4.563866 3.724479 5.932419 5.932077 5.503782 5.182062 5.176867 5.504572 6.507098 2.051723 2.087859 2.586409 3.391245 3.987312 4.543280 4.791639 3.477667 3.476196 6.718862 6.718363 6.482114 5.744009 5.426143 4.838230 5.452722 6.190508 6.185781 5.446859 4.831180 5.429746 5.743780 6.482615 7.602263 0.000000 4.982185 4.151499 2.220379 2.732915 5.511457 5.516780 5.604640 5.607464 4.973310 6.722149 6.724409 6.983108 5.175024 5.177748 6.989334 7.215494 2.734230 2.167932 3.419382 1.092029 3.929112 2.185526 3.452362 4.964627 4.972304 7.408655 7.412318 7.669555 7.178423 7.450486 4.212966 5.433190 5.997188 5.997931 5.437222 4.214029 7.457884 7.185607 7.674076 8.188605 3.743989 0.000000 2.902229 6.807165 6.464998 4.608072 8.499164 8.500899 8.949581 8.950660 8.205704 10.335097 10.335988 9.515448 8.683547 8.681457 9.519599 10.959198 5.911431 3.459722 2.166138 3.930532 1.093562 3.441842 2.189460 7.477916 7.480796 11.026847 11.028368 10.530626 9.370123 9.612127 8.136826 8.536115 9.756356 9.753661 8.534035 8.132584 9.618885 9.374315 10.533744 12.046108 4.663105 5.022442 0.000000 5.722830 6.514268 4.726185 4.656459 7.790986 7.796837 8.061377 8.064401 7.456216 9.194739 9.197286 9.177268 7.303845 7.307275 9.184525 9.710589 5.113946 3.440550 3.884240 2.163289 3.435572 1.094977 2.177336 7.156924 7.165048 9.823410 9.827665 9.904045 9.187240 9.675350 6.369858 7.312973 8.129157 8.130547 7.318112 6.371544 9.683884 9.195903 9.909469 10.665507 5.507743 2.506222 4.352150 0.000000 4.969393 7.567155 6.401558 5.362284 9.052248 9.056493 9.469227 9.471482 8.787103 10.758253 10.760158 10.269754 8.828351 8.829373 10.276064 11.345538 6.333180 3.950295 3.419407 3.451037 2.175211 2.186204 1.094298 8.194083 8.200187 11.412782 11.416000 11.158432 10.142774 10.603399 8.065747 8.684147 9.798066 9.797657 8.686206 8.064668 10.611671 10.150036 11.163178 12.378224 5.865645 4.360695 2.521673 2.520439 0.000000 0.3466241 0.1319305 0.1172882 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= 269 269 269 270 270 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 87284 LenC2= 14877 LenP2D= 45770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.74D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 267 267 267 267 268 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1400.61591213379 -1400.58273063627 0.033181497526 -1400.98972583307 -0.406995196807 -1400.87326637911 0.116459453958 -1401.12156223439 -0.248295855279 -1401.16647041414 -0.044908179750 -1401.16766005496 -0.001189640814 -1401.16795220289 -0.000292147937 -1401.16797149797 -0.000019295078 -1401.16811376486 -0.000142266889 -1401.16811288245 0.000000882414 -1401.16811464251 -0.000001760059 -1401.16811473604 -0.000000093535 -1401.16811478934 -0.000000053295 -1401.16811479131 -0.000000001971 -1401.16811479162 -0.000000000313 -1401.16811479168 -0.000000000060 -1401.16811479169 -0.000000000010 -1401.16811479 18 1.396153272844e+03 -7.395939278064e+03 2.542640172165e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36129434e-01 2.79863322e-04 -9.69760295e-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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 -0.007957958 0.000128959 -0.048919264 -0.000081073 0.000009035 -0.011135376 -0.006589258 -0.000199214 0.063729412 0.003325211 -0.000032333 0.010489855 0.007065244 0.001082039 -0.009131462 0.007061306 -0.001008316 -0.009158929 0.004899211 -0.000298109 -0.004178829 0.004872612 0.000347825 -0.004147949 -0.005932294 0.000000028 -0.001986949 -0.003692587 -0.006452219 0.002488815 -0.003697187 0.006423566 0.002521530 -0.000182180 -0.002339113 -0.003577794 0.006996612 0.000986676 0.007046381 0.006998392 -0.001009558 0.007045327 -0.000172648 0.002344663 -0.003564044 -0.010414911 -0.000021887 0.003371627 0.023776656 0.000223632 -0.066827110 -0.014795003 0.000009025 -0.007874098 0.004440109 -0.000091150 0.034077790 -0.009459147 -0.000039168 0.010929867 0.006658630 0.000017102 -0.003784946 0.003393073 -0.000023716 0.009218729 0.009789205 -0.000009360 0.006290662 -0.007910817 -0.001707759 0.005938152 -0.007919776 0.001661234 0.005947167 -0.002318783 -0.003160411 0.000135282 -0.002326475 0.003161034 0.000157125 -0.004908906 -0.001999658 0.004257738 0.004119475 -0.005059760 -0.000289011 -0.002089377 0.002105960 -0.005308950 0.001156763 0.001392430 0.001159338 0.004160436 -0.006808692 -0.001541619 -0.006831844 -0.001489270 0.002455761 -0.006836445 0.001465390 0.002464241 0.004149444 0.006825927 -0.001497398 0.001156505 -0.001394550 0.001152452 -0.002085559 -0.002081177 -0.005317493 0.004114922 0.005065597 -0.000257387 -0.004916950 0.001978658 0.004268882 -0.004298605 -0.000005843 0.001026998 -0.000451527 -0.000012941 0.005150254 0.002655189 0.000014776 -0.004485378 0.000947013 0.000006016 -0.001869149 -0.000028251 -0.000006855 0.002550608 0.004161554 0.000001487 0.000979144 0.066827110 0.010717399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1401.18314087516 -1401.18323706995 -0.000096194789 -1401.18323285032 0.000004219631 -1401.18333456955 -0.000101719224 -1401.18333458762 -0.000000018073 -1401.18333499414 -0.000000406520 -1401.18333521391 -0.000000219773 -1401.18333526311 -0.000000049203 -1401.18333526734 -0.000000004223 -1401.18333526747 -0.000000000130 -1401.18333526753 -0.000000000064 -1401.18333527 11 1.395078150191e+03 -7.329756152449e+03 2.510219563651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737704. IVT= 260596 IEndB= 260596 NGot= 939524096 MDV= 143118845 LenX= 143118845 LenY= 143038880 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721594 -18.813104 -18.765264 -14.060048 -10.064667 -9.980410 -9.978679 -9.961463 -9.929853 -9.921322 -9.920895 -9.918391 -9.914688 -9.914667 -9.906698 -9.906688 -9.904280 -9.901842 -9.901818 -9.881893 -9.881889 -9.877199 -9.877166 -9.200524 -7.025998 -7.012765 -7.012319 -1.024157 -0.947672 -0.892147 -0.814325 -0.783798 -0.771461 -0.736406 -0.710787 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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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O N C C C C C C C 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 H H H H H H -0.067774 -0.342573 -0.238874 -0.448178 -0.223874 -0.223831 0.466398 0.465831 -0.078179 -0.415378 -0.415236 -0.709069 -0.699428 -0.699378 -0.709097 -0.275416 0.222947 0.604562 -0.365869 -0.318940 -0.217875 -0.225651 -0.242668 0.225752 0.225814 0.234321 0.234279 0.205416 0.215206 0.227214 0.253269 0.209931 0.209897 0.209960 0.209957 0.253152 0.227205 0.215208 0.205359 0.222354 0.341570 0.304707 0.256218 0.233954 0.236812 0.00000 3.09792356e-01 4.61509742e-04 -4.17227556e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7874 0.0012 -0.1060 0.7945 -123.9753 -139.5522 -147.1304 -0.0070 2.9403 0.0162 12.9106 -2.6662 -10.2444 -0.0070 2.9403 0.0162 25.1386 -0.5399 65.7582 -46.5475 -0.2419 63.1496 5.6262 -0.1951 17.6229 -0.1436 -7863.5713 -2907.6831 -1374.6971 -1.8062 142.7441 -2.3041 -0.8944 210.8777 -1.4946 -2019.8843 -1715.5681 -750.0605 -0.6827 18.5871 -1.2876 0 -1401.1833353 9.936E-9 1.084E-4 9.598731,-1.9822596,-7.6164714,-0.0052306,2.1860712,0.0120467 C01 [X(C19H22Cl1N1O2)] 0.3097924 0.0004615 -0.0417228 @ 0.000010507 -0.000000486 0.000209999 -0.000331721 -0.000012901 -0.000149645 -0.000119771 0.000000699 0.000407319 0.000118765 0.000003243 0.000137394 0.000146665 -0.000038960 0.000058106 0.000146343 0.000046326 0.000047822 -0.000032207 0.000106909 -0.000082569 -0.000049776 -0.000091576 -0.000063259 0.000078427 -0.000010035 -0.000069980 0.000025031 -0.000040627 0.000043155 0.000023785 0.000048047 0.000037976 -0.000039374 -0.000028769 -0.000059661 0.000004550 0.000083574 -0.000028980 0.000002798 -0.000084088 -0.000021249 -0.000036381 0.000025932 -0.000051128 -0.000095297 -0.000001508 0.000014402 0.000417891 -0.000018505 -0.000313894 0.000019270 0.000001397 0.000283559 -0.000044802 0.000002314 -0.000662586 -0.000115640 0.000001189 -0.000092831 -0.000046227 -0.000001286 0.000355569 0.000038759 -0.000000470 0.000079747 0.000072696 0.000000956 -0.000124955 -0.000060201 0.000015616 0.000033261 -0.000066128 -0.000008213 0.000029855 0.000002367 -0.000020686 0.000005041 0.000001657 0.000020813 0.000003664 -0.000040200 -0.000005047 0.000038717 0.000043797 -0.000043040 0.000019651 -0.000005956 0.000031715 -0.000034179 0.000036817 0.000007108 0.000019354 0.000038744 -0.000069177 -0.000022129 -0.000062191 -0.000035123 0.000023661 -0.000064695 0.000035498 0.000023314 0.000038498 0.000071026 -0.000023408 0.000032191 -0.000006958 0.000013996 -0.000006053 -0.000032865 -0.000034977 0.000043184 0.000042915 0.000019750 -0.000041431 0.000005471 0.000038437 -0.000012829 -0.000000391 0.000009994 -0.000101541 -0.000001003 0.000013765 -0.000003572 0.000000067 -0.000038304 0.000021294 0.000000515 -0.000082477 -0.000006890 0.000000039 0.000011002 0.000018847 0.000000346 -0.000022299 309.6617999999998 AuxInfo=1/0/N:12,13,14,15,23,22,16,10,11,21,20,5,6,7,8,19,18,9,17,1,4,3,2/E:(1,2,3,4)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45ClOO1NCCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s6;s6;s10s11;s2s3s4;s4;s1s18;s18;s19;s20;s21s22;s5;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000295184 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.6617999999998 0 1 AuxInfo=1/0/N:12,13,14,15,23,22,16,10,11,21,20,5,6,7,8,19,18,9,17,1,4,3,2/E:(1,2,3,4)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45ClOO1NCCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s6;s6;s10s11;s2s3s4;s4;s1s18;s18;s19;s20;s21s22;s5;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27464.inp" -scrdir="/scratch/" chk=000295184-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 000295184 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 35 16 16 14 12 12 12 12 12 12 12 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 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 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 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 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| 0.000685 0.000111 0.023892 0.006920 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.932624e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2023.2750514497 282 652 282 88 88 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 45 45 45 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6617999999998 AuxInfo=1/0/N:12,13,14,15,23,22,16,10,11,21,20,5,6,7,8,19,18,9,17,1,4,3,2/E:(1,2,3,4)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45ClOO1NCCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s6;s6;s10s11;s2s3s4;s4;s1s18;s18;s19;s20;s21s22;s5;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.731756 0.000000 5.373970 2.369188 0.000000 3.016265 2.248132 2.374086 0.000000 6.601397 2.907533 3.756354 4.343797 0.000000 6.600180 2.906499 3.761489 4.344542 5.152398 0.000000 6.947546 2.452576 3.495837 4.436278 1.531133 3.903333 0.000000 6.947244 2.452270 3.498803 4.436927 3.903535 1.531124 2.502221 0.000000 6.172214 1.444184 2.827105 3.604138 2.578577 2.578304 1.417236 1.417248 0.000000 8.334553 3.731785 4.558325 5.785368 2.568491 4.381871 1.417114 2.851098 2.415194 0.000000 8.334299 3.731583 4.560513 5.785835 4.381904 2.568730 2.851118 1.417095 2.415202 2.446080 0.000000 7.438729 4.127254 5.293309 5.598511 1.549742 6.260679 2.559259 4.941562 3.740749 3.078957 5.191188 0.000000 7.245362 3.833584 3.701298 4.799288 1.554962 5.955165 2.531147 4.738806 3.522482 3.230321 5.111192 2.559846 0.000000 7.240297 3.829903 3.703965 4.796163 5.953270 1.555000 4.737429 2.531146 3.520757 5.111114 3.232117 7.234222 6.411528 0.000000 7.440003 4.128214 5.298752 5.601178 6.262203 1.549706 4.942517 2.559407 3.741724 5.191621 3.078356 7.143082 7.236556 2.559841 0.000000 8.944481 4.228161 5.006101 6.351455 3.868428 3.868587 2.461264 2.461252 2.785361 1.410543 1.410560 4.426729 4.496283 4.497560 4.426531 0.000000 4.367414 1.417782 1.251398 1.385467 3.484313 3.486465 3.305707 3.307114 2.454340 4.573515 4.574486 4.905324 3.882387 3.881040 4.908751 5.089626 0.000000 2.814571 3.629569 3.021017 1.413336 5.454956 5.457305 5.687235 5.688622 4.917083 7.020086 7.021159 6.723399 5.625175 5.623712 6.727607 7.597232 2.507764 0.000000 1.838611 4.649864 4.424448 2.442090 6.469251 6.470653 6.811773 6.812704 6.040593 8.188376 8.189112 7.574901 6.748456 6.745940 7.578550 8.793490 3.761937 1.421262 0.000000 4.128469 4.403264 2.950882 2.498194 5.942759 5.947168 6.151899 6.154257 5.462342 7.379170 7.381056 7.329439 5.758102 5.759335 7.335257 7.920291 3.038810 1.422633 2.431560 0.000000 2.794194 5.989223 5.436016 3.747110 7.681781 7.684132 8.086885 8.088254 7.345039 9.451057 9.452177 8.796721 7.788177 7.786764 8.801327 10.061198 4.977740 2.477964 1.402701 2.837132 0.000000 4.627861 5.793528 4.306994 3.771534 7.238625 7.243502 7.534361 7.536922 6.871810 8.754853 8.756969 8.583315 6.939527 6.941430 8.589798 9.303502 4.444883 2.455526 2.789284 1.409529 2.441875 0.000000 4.114701 6.474740 5.387459 4.268133 8.022331 8.026241 8.405789 8.407888 7.706659 9.705554 9.707298 9.254543 7.872900 7.873446 9.260457 10.291691 5.254751 2.855998 2.427119 2.458151 1.414145 1.413219 0.000000 5.525464 2.378292 3.434387 3.465086 1.106054 5.053856 2.147046 4.052279 2.637348 3.445121 4.838904 2.155696 2.165760 5.910409 6.194852 4.604845 2.877261 4.570328 5.474080 5.222881 6.707308 6.498424 7.155618 0.000000 5.524318 2.377216 3.441514 3.467018 5.053767 1.106052 4.051818 2.146866 2.636956 4.838482 3.444943 6.192278 5.913418 2.165698 2.155782 4.604548 2.881018 4.574372 5.476686 5.229502 6.711083 6.505469 7.161390 4.719679 0.000000 9.060447 4.620514 5.333124 6.572002 2.768042 5.477409 2.174297 3.946670 3.413985 1.095619 3.435944 2.850963 3.194392 6.165415 6.252713 2.172855 5.398864 7.760762 8.913637 8.078566 10.149070 9.419969 10.378886 3.811106 5.914776 0.000000 9.060072 4.620254 5.336461 6.572766 5.477441 2.768512 3.946690 2.174317 3.414014 3.435926 1.095620 6.252240 6.165482 3.197736 2.849493 2.172846 5.400351 7.762516 8.914873 8.081650 10.150956 9.423486 10.381810 5.915236 3.811121 4.335617 0.000000 8.502776 4.891714 5.883469 6.504940 2.210873 6.691781 2.869752 5.254382 4.222583 2.864194 5.209814 1.105652 2.828577 7.592353 7.518958 4.192510 5.665559 7.630293 8.563434 8.125563 9.772588 9.388315 10.149786 3.093569 6.790039 2.262108 6.219749 0.000000 7.422654 4.746151 5.754198 5.851644 2.191394 7.145947 3.511239 5.898845 4.610102 4.129387 6.246234 1.105642 2.799970 8.086912 8.085464 5.502635 5.347075 6.833198 7.568674 7.435097 8.707832 8.589028 9.175285 2.479009 6.965369 3.826930 7.319529 1.782376 0.000000 7.288313 4.099188 5.703169 5.706028 2.206560 6.093602 2.807786 4.853053 3.759153 3.316335 5.129840 1.104841 3.529274 7.252602 6.779988 4.487968 5.116461 6.929996 7.674112 7.708921 8.962864 8.991282 9.563752 2.520481 5.991148 3.249681 6.140838 1.787401 1.791233 0.000000 6.930971 3.566164 2.816390 4.265344 2.205933 5.539307 2.760903 4.490226 3.372720 3.557696 4.991506 3.524617 1.104272 5.773021 6.943646 4.608896 3.269523 4.964002 6.198393 4.905492 7.173669 6.080596 7.122318 2.522751 5.479569 3.762972 5.990573 3.849105 3.809058 4.382829 0.000000 7.247339 4.505115 4.333635 5.103849 2.200535 6.887686 3.494679 5.735975 4.442176 4.242215 6.182284 2.797753 1.105947 7.362901 8.178449 5.557899 4.434554 5.764741 6.753726 5.893946 7.697667 6.947390 7.784468 2.501168 6.729365 4.084215 7.247618 3.156839 2.582602 3.815554 1.795018 0.000000 8.322372 4.618470 4.432119 5.795026 2.204197 6.368451 2.818778 5.028204 3.997994 3.003602 5.096057 2.828237 1.106005 6.755650 7.581896 4.238077 4.758345 6.639592 7.810176 6.682146 8.839660 7.853165 8.859214 3.094172 6.502455 2.672563 6.097771 2.647632 3.176160 3.844733 1.787868 1.789715 0.000000 8.317638 4.615245 4.433063 5.791716 6.366706 2.204256 5.027104 2.818947 3.996534 5.096381 3.006050 7.580505 6.754629 1.106008 2.828244 4.239982 4.756440 6.637359 7.807201 6.681808 8.837451 7.853362 8.858428 6.499709 3.094148 6.098148 2.677204 7.787615 8.501491 7.626500 6.153987 7.774295 6.926377 0.000000 7.241351 4.501415 4.337112 5.100634 6.885807 2.200587 5.734641 3.494682 4.440583 6.182194 4.243802 8.175817 7.363225 1.105946 2.797824 5.559090 4.433550 5.763559 6.751129 5.896202 7.696502 6.950562 7.785894 6.726349 2.501118 7.247533 4.087266 8.599964 8.992715 8.142990 6.679516 8.265047 7.775614 1.789720 0.000000 6.924037 3.560926 2.817584 4.260022 5.536085 2.206060 4.487923 2.760834 3.370057 4.991065 3.559789 6.940263 5.772361 1.104287 3.524673 4.610328 3.266023 4.960270 6.193675 4.904680 7.170055 6.080506 7.120720 5.474380 2.522787 5.990102 3.766798 7.319925 7.710273 7.109692 5.007313 6.678288 6.155175 1.787792 1.795001 0.000000 7.292619 4.102141 5.709449 5.711058 6.096439 2.206538 4.854783 2.807832 3.761100 5.130160 3.314473 6.780688 7.255989 3.529284 1.104838 4.486760 5.121601 6.936398 7.680319 7.716354 8.969891 8.999374 9.571671 5.995979 2.520726 6.141185 3.246114 7.190753 7.712619 6.265127 7.114371 8.146942 7.628190 3.844691 3.815688 4.382924 0.000000 7.422900 4.746362 5.760132 5.853892 7.146991 2.191333 5.899405 3.511308 4.610615 6.246540 4.129156 8.084790 8.089286 2.800059 1.105641 5.502627 5.350332 6.837508 7.572186 7.441679 8.712672 8.596557 9.181984 6.967228 2.478944 7.319880 3.826317 8.527174 8.980274 7.710875 7.713916 8.995355 8.503128 3.176326 2.582783 3.809181 1.791222 0.000000 8.503754 4.892589 5.887547 6.506767 6.693542 2.210869 5.255753 2.870209 4.223741 5.210902 2.864220 7.520123 7.593921 2.828415 1.105652 4.193055 5.668028 7.633287 8.566086 8.129780 9.776000 9.393108 10.154186 6.792723 3.093640 6.220938 2.260999 7.744701 8.528770 7.192069 7.321840 8.601821 7.788293 2.647469 3.156661 3.849004 1.787440 1.782329 0.000000 10.037086 5.323681 6.001594 7.439700 4.742139 4.742365 3.450051 3.450028 3.881002 2.174849 2.174847 5.104489 5.247402 5.249367 5.103951 1.095643 6.162189 8.669341 9.881149 8.939308 11.138684 10.308517 11.334052 5.573364 5.573086 2.499201 2.499152 4.661869 6.171334 5.173566 5.419165 6.286967 4.794298 4.797104 6.288861 5.421503 5.171533 6.171154 4.662116 0.000000 2.463582 2.280320 3.229841 1.025353 4.449475 4.447957 4.564309 4.563866 3.724478 5.932419 5.932077 5.503781 5.182061 5.176867 5.504572 6.507098 2.051723 2.087859 2.586408 3.391245 3.987312 4.543279 4.791639 3.477667 3.476196 6.718862 6.718363 6.482114 5.744009 5.426143 4.838230 5.452722 6.190509 6.185781 5.446859 4.831180 5.429745 5.743780 6.482615 7.602263 0.000000 4.982185 4.151499 2.220379 2.732915 5.511457 5.516780 5.604640 5.607465 4.973309 6.722148 6.724409 6.983107 5.175024 5.177749 6.989334 7.215494 2.734229 2.167932 3.419382 1.092028 3.929112 2.185526 3.452362 4.964627 4.972304 7.408655 7.412317 7.669554 7.178423 7.450486 4.212965 5.433191 5.997188 5.997931 5.437222 4.214029 7.457884 7.185607 7.674076 8.188605 3.743988 0.000000 2.902229 6.807165 6.464997 4.608072 8.499164 8.500899 8.949581 8.950660 8.205703 10.335097 10.335988 9.515448 8.683547 8.681457 9.519599 10.959197 5.911430 3.459722 2.166138 3.930533 1.093561 3.441842 2.189460 7.477916 7.480796 11.026848 11.028367 10.530625 9.370124 9.612128 8.136826 8.536116 9.756356 9.753661 8.534035 8.132583 9.618885 9.374315 10.533744 12.046108 4.663105 5.022441 0.000000 5.722831 6.514269 4.726186 4.656459 7.790986 7.796838 8.061378 8.064402 7.456216 9.194739 9.197287 9.177268 7.303845 7.307276 9.184526 9.710589 5.113946 3.440550 3.884241 2.163289 3.435573 1.094977 2.177336 7.156925 7.165048 9.823410 9.827665 9.904045 9.187241 9.675350 6.369858 7.312974 8.129158 8.130548 7.318113 6.371545 9.683884 9.195903 9.909470 10.665507 5.507744 2.506222 4.352150 0.000000 4.969393 7.567155 6.401558 5.362283 9.052248 9.056493 9.469227 9.471483 8.787102 10.758253 10.760159 10.269754 8.828351 8.829374 10.276063 11.345539 6.333180 3.950295 3.419407 3.451037 2.175211 2.186204 1.094298 8.194084 8.200187 11.412782 11.416000 11.158432 10.142774 10.603399 8.065747 8.684147 9.798067 9.797657 8.686206 8.064669 10.611671 10.150037 11.163178 12.378224 5.865645 4.360696 2.521672 2.520439 0.000000 C19H22ClNO2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.6617999999998 AuxInfo=1/0/N:12,13,14,15,23,22,16,10,11,21,20,5,6,7,8,19,18,9,17,1,4,3,2/E:(1,2,3,4)(8,9)(12,13)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:45ClOO1NCCC3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s2s7s8;s7;s8;s5;s5;s6;s6;s10s11;s2s3s4;s4;s1s18;s18;s19;s20;s21s22;s5;s6;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s4;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466240 0.1319305 0.1172882 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= 17391 NPrTT= 87284 LenC2= 14877 LenP2D= 45770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 4.74D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 266 267 267 267 267 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1400.65543590432 -1400.54327383453 0.112162069788 -1400.97281463657 -0.429540802034 -1400.89604950894 0.076765127628 -1401.11938423751 -0.223334728573 -1401.18161994432 -0.062235706806 -1401.18265728559 -0.001037341275 -1401.18323762495 -0.000580339355 -1401.18326175942 -0.000024134474 -1401.18326512877 -0.000003369352 -1401.18331690391 -0.000051775136 -1401.18331743190 -0.000000527996 -1401.18331720663 0.000000225279 -1401.18331764592 -0.000000439297 -1401.18331768092 -0.000000035001 -1401.18331768214 -0.000000001216 -1401.18331768235 -0.000000000209 -1401.18331768240 -0.000000000055 -1401.18331768 18 1.395078295672e+03 -7.329756595896e+03 2.510219931092e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738172. IVT= 261064 IEndB= 261064 NGot= 939524096 MDV= 143118377 LenX= 143118377 LenY= 143038412 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490426. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 5.05D+02 1.28D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.25D+02 2.61D+00. 135 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 6.51D-01 8.85D-02. 135 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 4.53D-04 2.21D-03. 90 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 7.28D-08 2.15D-05. 13 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 8.64D-12 3.26D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.09D-15 6.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 646 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.585 0.030 201.187 3.863 0.116 196.627 502.841 0.008 321.524 -15.505 0.421 391.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5165.700S 2018-04-16T17:41:41.000+02:00 -100.72158 -18.81310 -18.76525 -14.06005 -10.06466 -9.98040 -9.97867 -9.96146 -9.92985 -9.92132 -9.92089 -9.91839 -9.91469 -9.91467 -9.90670 -9.90669 -9.90428 -9.90184 -9.90182 -9.88190 -9.88189 -9.87720 -9.87717 -9.20051 -7.02599 -7.01275 -7.01231 -1.02415 -0.94767 -0.89214 -0.81432 -0.78380 -0.77146 -0.73641 -0.71079 -0.70527 -0.68230 -0.66739 -0.65407 -0.61209 -0.61000 -0.60956 -0.57529 -0.57012 -0.55432 -0.53365 -0.52541 -0.50678 -0.48766 -0.48397 -0.45166 -0.44721 -0.43764 -0.42377 -0.41320 -0.40816 -0.40597 -0.39460 -0.39171 -0.38934 -0.38400 -0.37516 -0.37432 -0.36546 -0.35694 -0.35203 -0.34380 -0.33823 -0.33763 -0.33064 -0.33023 -0.32801 -0.31094 -0.30395 -0.30379 -0.29682 -0.29524 -0.29018 -0.28831 -0.28755 -0.27737 -0.27705 -0.26170 -0.24558 -0.23559 -0.21627 -0.21302 -0.21093 -0.06101 -0.05368 -0.03636 -0.03566 -0.03395 -0.00824 0.04910 0.07638 0.08697 0.09031 0.09113 0.09460 0.10697 0.11337 0.11740 0.11795 0.12526 0.12586 0.12999 0.13147 0.13159 0.13393 0.14502 0.15277 0.15628 0.16100 0.17166 0.17273 0.17657 0.18287 0.18635 0.18659 0.18983 0.19076 0.19783 0.19842 0.19955 0.20994 0.21510 0.22209 0.22292 0.23420 0.24205 0.24800 0.25162 0.25835 0.25869 0.26933 0.27078 0.27449 0.27884 0.28419 0.28589 0.29359 0.29903 0.30712 0.32248 0.32262 0.32725 0.32833 0.33643 0.33787 0.34831 0.35212 0.35273 0.35959 0.36610 0.37067 0.38172 0.38176 0.38329 0.38538 0.38802 0.39032 0.39680 0.40257 0.40905 0.41719 0.41757 0.42495 0.43681 0.43737 0.43862 0.44953 0.45553 0.46096 0.46342 0.47770 0.48296 0.49413 0.49759 0.50092 0.50753 0.52110 0.53131 0.53661 0.56866 0.58544 0.59577 0.59648 0.60248 0.60748 0.61500 0.62962 0.63456 0.64689 0.65665 0.66457 0.67251 0.68637 0.69233 0.72138 0.73627 0.74602 0.78087 0.80036 0.80151 0.82807 0.83211 0.85043 0.86875 0.88730 0.88942 0.90557 0.91404 0.92190 0.93868 0.95686 0.96635 0.96740 0.97568 0.98903 0.99830 1.01512 1.01969 1.03743 1.06504 1.06641 1.08837 1.09999 1.10340 1.11418 1.11973 1.12441 1.13768 1.13882 1.14742 1.16014 1.16798 1.17719 1.19061 1.21164 1.22750 1.23139 1.23509 1.25736 1.25872 1.28623 1.29647 1.35585 1.37668 1.41307 1.42481 1.49901 1.50620 1.75727 1.79775 5.86048 5.89632 5.91294 8.83167 22.26608 22.34130 22.38717 22.52317 22.55886 22.56136 22.56346 22.58410 22.62583 22.62966 22.63918 22.64227 22.65434 22.68133 22.68169 22.70156 22.72392 22.75754 22.80816 31.48591 41.54724 41.56100 217.73601 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O N C C C C C C C 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 H H H H H H -0.067772 -0.342586 -0.238992 -0.448190 -0.223915 -0.223862 0.466384 0.465806 -0.078181 -0.415323 -0.415183 -0.709103 -0.699458 -0.699411 -0.709135 -0.275430 0.223196 0.604665 -0.365887 -0.319104 -0.217850 -0.225698 -0.242648 0.225765 0.225827 0.234306 0.234269 0.205428 0.215210 0.227223 0.253272 0.209941 0.209909 0.209971 0.209967 0.253155 0.227214 0.215213 0.205371 0.222352 0.341567 0.304740 0.256214 0.233958 0.236805 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 16 17 18 19 20 21 22 23 Cl O O N C C C C C C C C C C C C C C C C C C C -0.067772 -0.342586 -0.238992 -0.106623 0.001849 0.001965 0.466384 0.465806 -0.078181 -0.181017 -0.180915 -0.061242 -0.026336 -0.026317 -0.061337 -0.053078 0.223196 0.604665 -0.365887 -0.014364 0.038364 0.008260 -0.005843 0.00000 -3.11237870e-01 1.51869535e-04 2.84279092e-02 3.01585452e+02 3.01473294e-02 2.01187465e+02 3.86285662e+00 1.15784007e-01 1.96626938e+02 -7.9448 -7.3965 -4.1989 -0.0017 -0.0010 -0.0007 12.0216 17.2629 36.2095 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2378 17.0011 36.1964 37.1365 42.3893 62.9426 71.1760 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