Gaussian 09 GINC-KIMIK2027 CBGUSER 000267866 EM64L-G09RevD.01 2-Mar-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 348.61296099999976 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41ClP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3221.inp" -scrdir="/scratch/" chk=000267866.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 000267866 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 35 31 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 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 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 1 0 0 0 0 2 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 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 1 2 2 2 2 3 4 5 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 3 4 6 7 21 22 12 14 28 9 10 15 12 13 11 17 12 18 14 25 16 16 26 19 27 20 29 20 30 31 23 32 33 24 34 35 36 37 38 39 40 41 1.7262 1.6317 1.6502 1.4695 1.755 1.4511 1.4573 1.2012 1.4079 1.0358 1.4328 1.4746 1.3794 1.5175 1.3707 1.43 1.3833 1.5022 1.3805 1.4326 1.1024 1.4093 1.4079 1.0899 1.4116 1.0866 1.4117 1.0907 1.3918 1.0907 1.0889 1.5154 1.1052 1.1124 1.515 1.1062 1.1102 1.0963 1.1002 1.1011 1.0967 1.0984 1.1051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 2 14 9 9 10 8 8 12 8 8 11 10 10 12 5 5 9 9 9 14 7 7 13 8 8 16 1 1 14 10 10 19 11 11 20 17 17 20 18 18 19 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 4 6 7 6 7 7 21 22 14 28 28 10 15 15 12 13 13 11 17 17 12 18 18 9 11 11 14 25 25 13 16 16 16 26 26 14 15 15 19 27 27 20 29 29 20 30 30 19 31 31 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.408 112.548 106.1598 119.4853 97.0302 116.1865 121.0872 116.7783 123.9586 119.1495 116.6626 108.7443 120.0409 131.2146 108.7678 122.347 128.8838 108.4596 131.0191 120.5212 109.5195 121.0979 129.3826 127.4889 128.0025 104.5085 118.431 120.1032 121.4585 121.4405 120.2077 118.3469 117.8542 121.8959 120.2495 119.9492 117.073 122.9773 118.1464 121.4854 120.3682 118.2493 120.9439 120.8068 121.2952 118.8928 119.8119 120.6899 119.2178 120.0923 111.8684 110.2523 99.983 113.1468 111.8214 108.9866 111.8577 109.6796 100.3439 112.7416 112.0802 109.4459 111.3023 111.1375 113.0515 107.5195 107.4252 106.0906 111.2482 111.8157 112.4865 107.454 106.7381 106.783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 7 3 6 7 3 3 4 4 6 6 2 2 2 2 2 2 2 2 28 28 10 10 15 15 9 9 15 15 9 9 10 10 8 8 13 13 8 8 12 12 8 8 17 17 8 8 11 11 10 10 18 18 10 10 12 12 9 9 25 25 7 7 13 13 8 8 26 26 10 10 27 27 11 11 29 29 17 17 30 30 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 3 3 3 4 4 4 7 7 7 7 7 7 21 21 21 22 22 22 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 22 22 22 14 28 14 28 14 28 23 32 33 24 34 35 13 16 13 16 12 13 12 13 11 17 11 17 16 26 16 26 5 11 5 11 14 25 14 25 12 18 12 18 19 27 19 27 5 9 5 9 20 29 20 29 7 16 7 16 1 15 1 15 1 14 1 14 20 30 20 30 19 31 19 31 18 31 18 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 54.818 -174.8777 -46.7232 143.3912 17.4013 -108.086 -85.1717 89.1348 168.6286 -17.0648 40.8004 -144.893 -71.951 54.8877 169.537 -69.7463 56.115 171.2459 -21.2791 159.5414 164.2846 -14.8949 0.1483 179.7512 -179.6911 -0.0882 -0.076 179.9331 179.7392 -0.2517 -0.3732 179.8701 179.8289 0.0723 179.7957 -0.1597 0.2267 -179.7287 0.376 -178.6585 179.893 0.8585 -0.0281 -179.9938 179.964 -0.0017 -179.9997 0.0044 0.0103 -179.9856 -179.8416 0.1135 0.1204 -179.9245 -0.0103 179.9937 -179.9684 0.0355 -179.3893 -0.195 -0.3685 178.8258 -1.3286 178.928 179.4668 -0.2766 -179.1898 0.5605 0.571 -179.6787 -0.007 179.9946 179.9889 -0.0095 0.0136 -179.9871 -179.9903 0.0089 -0.0051 179.9956 179.9933 -0.0059 -168.0017 -48.1889 70.9846 66.7424 -173.4448 -54.2713 -56.7835 63.0293 -177.7972 -165.3327 -45.1809 74.9721 70.5026 -169.3456 -49.1927 -53.5246 66.6273 -173.2198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 87289 LenC2= 14062 LenP2D= 42593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.88D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00394 0.00496 0.00596 0.00867 0.00937 0.01136 0.01457 0.01521 0.01574 0.01606 0.01682 0.01756 0.01791 0.01900 0.01948 0.01980 0.02016 0.02070 0.02077 0.02126 0.02145 0.02184 0.02197 0.02201 0.02261 0.02305 0.04829 0.04973 0.05342 0.05550 0.05617 0.05678 0.05710 0.05839 0.05941 0.09567 0.11728 0.11949 0.12351 0.13051 0.13964 0.14159 0.15133 0.15797 0.15940 0.15978 0.15985 0.16000 0.16000 0.16001 0.16004 0.16036 0.16040 0.16086 0.16273 0.17490 0.18618 0.21640 0.21999 0.22215 0.22618 0.22726 0.23194 0.23598 0.24238 0.24521 0.24988 0.24999 0.25003 0.25079 0.25189 0.25886 0.27671 0.29565 0.30102 0.30979 0.30996 0.31114 0.31555 0.32414 0.32598 0.33033 0.33124 0.33173 0.33435 0.33650 0.33824 0.33890 0.34083 0.34136 0.34495 0.34729 0.34751 0.34829 0.34954 0.35227 0.36181 0.37969 0.38535 0.39431 0.39763 0.41207 0.41750 0.42024 0.42945 0.43919 0.44154 0.44521 0.45814 0.47233 0.47847 0.48061 0.49287 0.50469 0.78426 1.02096 RFO step: Lambda=-2.13571201D-07. 1 2 3 0.00232798 0.00000356 0.00000000 0.00000200 0.00000025 0.00000025 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 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 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 3.45959 3.26389 3.27908 2.99349 3.30140 2.82484 2.83062 2.38203 2.65555 1.93786 2.69592 2.80617 2.65318 2.85269 2.64083 2.70004 2.65622 2.84307 2.65088 2.70039 2.07079 2.69244 2.66483 2.06680 2.68581 2.07025 2.68163 2.06926 2.67652 2.07080 2.06936 2.89133 2.09203 2.08388 2.89160 2.08976 2.08264 2.09092 2.08553 2.08496 2.09024 2.08530 2.08664 1.91871 1.91734 1.84099 2.02173 1.63948 2.10254 2.13061 2.04406 2.21463 2.01232 2.04739 1.89840 2.08590 2.29888 1.89812 2.13876 2.24629 1.89008 2.29822 2.09488 1.90415 2.12401 2.25502 2.22157 2.22759 1.83400 2.07497 2.09825 2.10996 2.13521 2.09582 2.05214 2.05560 2.13692 2.09067 2.06061 2.06358 2.15899 2.06734 2.12042 2.09542 2.06453 2.09850 2.12015 2.11660 2.08329 2.08329 2.09900 2.09566 2.08852 1.95502 1.91079 1.78970 1.94965 1.95100 1.90071 1.95634 1.89610 1.79179 1.94209 1.95770 1.91352 1.91128 1.92919 1.94131 1.88852 1.89413 1.89830 1.91141 1.93893 1.93872 1.89100 1.88278 1.89952 1.02487 -3.01387 -0.72305 1.78893 -0.39695 -2.60875 -1.12968 2.15928 -3.08343 0.20553 1.04984 -1.94438 -1.47048 0.70219 2.71828 -1.31304 0.84028 2.86586 0.10977 -3.03790 3.10140 -0.04627 -0.00599 3.14043 3.13567 -0.00110 0.00385 -3.13871 -3.13781 0.00281 -0.00343 3.13883 3.13824 -0.00269 -3.12926 0.00575 0.00712 -3.14105 0.00609 -3.13021 -3.12965 0.01723 -0.00013 3.13947 -3.14088 -0.00129 -3.13988 0.00224 0.00065 -3.14041 3.13161 -0.00337 -0.00779 3.14042 0.00099 -3.14135 3.14015 -0.00220 3.12939 -0.00627 -0.01753 3.13000 0.00710 -3.13398 -3.14028 0.00182 -3.13801 0.00307 0.00294 -3.13917 0.00023 -3.14126 3.14130 -0.00019 -0.00010 3.14095 -3.14093 0.00013 -0.00051 -3.14157 3.14098 -0.00008 -3.03718 -0.95817 1.15248 1.09510 -3.10908 -0.99842 -1.03973 1.03928 -3.13325 -3.06202 -0.97380 1.14328 1.09394 -3.10103 -0.98395 -1.05689 1.03133 -3.13478 -0.00004 -0.00010 -0.00012 0.00008 0.00000 -0.00006 -0.00005 0.00011 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00004 0.00002 0.00001 -0.00003 0.00007 0.00010 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00004 -0.00003 0.00002 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0.00004 -0.00021 -0.00029 -0.00007 -0.00015 0.00002 0.00009 -0.00013 -0.00006 -0.00011 -0.00019 -0.00016 -0.00024 -0.00014 0.00013 -0.00006 0.00021 0.00024 -0.00003 0.00018 -0.00009 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00020 -0.00035 -0.00020 -0.00014 -0.00029 -0.00017 -0.00011 -0.00026 0.00075 0.00078 0.00083 0.00055 0.00058 0.00063 0.00046 0.00049 0.00055 -0.00030 -0.00030 -0.00048 -0.00006 0.00001 -0.00022 -0.00021 0.00014 0.00010 -0.00003 -0.00001 0.00001 0.00000 -0.00006 0.00004 -0.00002 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00005 0.00005 0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00007 -0.00001 -0.00004 0.00006 0.00003 -0.00002 0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00067 0.00013 0.00043 0.00019 0.00013 -0.00027 0.00074 0.00068 -0.00005 0.00011 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00000 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00008 -0.00007 0.00002 -0.00012 0.00010 0.00011 -0.00004 -0.00006 0.00006 0.00011 -0.00017 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00013 0.00018 0.00014 -0.00033 0.00010 0.00009 -0.00023 0.00011 0.00010 0.00012 0.00001 -0.00012 0.00007 0.00013 -0.00015 0.00005 -0.00009 0.00001 0.00020 -0.00020 -0.00006 0.00004 0.00008 -0.00006 0.00392 0.00376 0.00382 -0.00098 -0.00074 -0.00059 -0.00099 -0.00161 -0.00040 -0.00103 -0.00062 -0.00124 -0.00006 -0.00045 -0.00020 -0.00046 -0.00038 -0.00042 -0.00142 -0.00132 -0.00078 -0.00067 -0.00002 -0.00005 0.00008 0.00006 -0.00006 0.00002 -0.00018 -0.00010 -0.00013 -0.00003 0.00000 0.00010 0.00027 0.00009 0.00029 0.00012 0.00008 0.00010 0.00006 0.00007 0.00012 0.00003 0.00005 -0.00004 -0.00003 -0.00001 0.00006 0.00008 -0.00030 -0.00013 -0.00020 -0.00003 0.00000 0.00005 -0.00012 -0.00007 -0.00004 -0.00014 -0.00005 -0.00015 -0.00006 -0.00003 0.00004 0.00007 0.00009 0.00007 0.00000 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00069 -0.00052 -0.00052 -0.00059 -0.00041 -0.00042 -0.00054 -0.00036 -0.00037 0.00095 0.00101 0.00076 0.00088 0.00094 0.00069 0.00094 0.00100 0.00074 3.45929 3.26359 3.27860 2.99343 3.30141 2.82462 2.83041 2.38217 2.65565 1.93783 2.69591 2.80619 2.65318 2.85263 2.64087 2.70002 2.65625 2.84308 2.65090 2.70039 2.07078 2.69250 2.66488 2.06682 2.68582 2.07026 2.68164 2.06926 2.67655 2.07080 2.06937 2.89140 2.09201 2.08384 2.89166 2.08979 2.08262 2.09095 2.08551 2.08501 2.09021 2.08533 2.08664 1.91803 1.91747 1.84142 2.02192 1.63961 2.10228 2.13135 2.04474 2.21458 2.01243 2.04741 1.89839 2.08590 2.29889 1.89813 2.13873 2.24632 1.89008 2.29825 2.09485 1.90414 2.12405 2.25500 2.22158 2.22756 1.83402 2.07496 2.09832 2.10989 2.13523 2.09570 2.05224 2.05571 2.13688 2.09060 2.06067 2.06369 2.15882 2.06734 2.12043 2.09541 2.06452 2.09848 2.12018 2.11661 2.08327 2.08330 2.09899 2.09567 2.08852 1.95488 1.91097 1.78984 1.94932 1.95110 1.90080 1.95611 1.89621 1.79189 1.94222 1.95771 1.91340 1.91135 1.92932 1.94115 1.88856 1.89404 1.89831 1.91161 1.93873 1.93866 1.89105 1.88287 1.89946 1.02879 -3.01011 -0.71923 1.78794 -0.39769 -2.60934 -1.13067 2.15767 -3.08383 0.20451 1.04922 -1.94562 -1.47054 0.70174 2.71808 -1.31349 0.83990 2.86544 0.10835 -3.03921 3.10062 -0.04694 -0.00601 3.14038 3.13574 -0.00105 0.00379 -3.13869 -3.13799 0.00272 -0.00356 3.13880 3.13824 -0.00259 -3.12899 0.00584 0.00741 -3.14094 0.00618 -3.13012 -3.12959 0.01730 -0.00001 3.13949 -3.14084 -0.00134 -3.13991 0.00223 0.00071 -3.14034 3.13131 -0.00350 -0.00799 3.14039 0.00099 -3.14131 3.14003 -0.00227 3.12935 -0.00641 -0.01758 3.12985 0.00704 -3.13401 -3.14024 0.00189 -3.13791 0.00314 0.00294 -3.13919 0.00020 -3.14129 3.14125 -0.00024 -0.00006 3.14099 -3.14094 0.00012 -0.00053 -3.14159 3.14096 -0.00010 -3.03788 -0.95869 1.15196 1.09451 -3.10949 -0.99884 -1.04027 1.03892 -3.13362 -3.06107 -0.97279 1.14403 1.09482 -3.10009 -0.98326 -1.05595 1.03232 -3.13404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000021 0.008992 0.002328 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.214052e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 2 3 4 5 7 7 8 8 8 9 9 10 10 11 11 13 13 14 15 15 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 16 3 4 6 7 21 22 12 14 28 9 10 15 12 13 11 17 12 18 14 25 16 16 26 19 27 20 29 20 30 31 23 32 33 24 34 35 36 37 38 39 40 41 1.8307 1.7272 1.7352 1.5841 1.747 1.4948 1.4979 1.2605 1.4053 1.0255 1.4266 1.485 1.404 1.5096 1.3975 1.4288 1.4056 1.5045 1.4028 1.429 1.0958 1.4248 1.4102 1.0937 1.4213 1.0955 1.4191 1.095 1.4164 1.0958 1.0951 1.53 1.1071 1.1027 1.5302 1.1059 1.1021 1.1065 1.1036 1.1033 1.1061 1.1035 1.1042 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 3 3 3 4 4 6 2 2 2 2 14 9 9 10 8 8 12 8 8 11 10 10 12 5 5 9 9 9 14 7 7 13 8 8 16 1 1 14 10 10 19 11 11 20 17 17 20 18 18 19 3 3 3 23 23 32 4 4 4 24 24 34 21 21 21 36 36 37 22 22 22 39 39 40 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 4 6 7 6 7 7 21 22 14 28 28 10 15 15 12 13 13 11 17 17 12 18 18 9 11 11 14 25 25 13 16 16 16 26 26 14 15 15 19 27 27 20 29 29 20 30 30 19 31 31 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 109.9338 109.8555 105.4809 115.8366 93.9355 120.4669 122.0749 117.1158 126.8892 115.2976 117.3066 108.7704 119.5133 131.7163 108.7544 122.5418 128.7032 108.2937 131.6786 120.0277 109.0999 121.6969 129.2031 127.2869 127.6314 105.0805 118.8868 120.2207 120.8919 122.3387 120.0817 117.5788 117.7771 122.4365 119.7863 118.0645 118.2345 123.701 118.45 121.4911 120.059 118.2891 120.235 121.4759 121.2723 119.3637 119.364 120.264 120.0726 119.6634 112.0142 109.4804 102.5421 111.7068 111.7839 108.9027 112.09 108.6383 102.6618 111.2738 112.1681 109.6366 109.5083 110.5344 111.2287 108.204 108.5259 108.7646 109.5157 111.0926 111.0802 108.3466 107.8756 108.8342 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 7 3 6 7 3 3 4 4 6 6 2 2 2 2 2 2 2 2 28 28 10 10 15 15 9 9 15 15 9 9 10 10 8 8 13 13 8 8 12 12 8 8 17 17 8 8 11 11 10 10 18 18 10 10 12 12 9 9 25 25 7 7 13 13 8 8 26 26 10 10 27 27 11 11 29 29 17 17 30 30 3 3 3 32 32 32 33 33 33 4 4 4 34 34 34 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 3 3 3 4 4 4 7 7 7 7 7 7 21 21 21 22 22 22 14 14 14 14 9 9 9 9 10 10 10 10 15 15 15 15 12 12 12 12 13 13 13 13 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 14 14 14 14 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 21 21 21 22 22 22 14 28 14 28 14 28 23 32 33 24 34 35 13 16 13 16 12 13 12 13 11 17 11 17 16 26 16 26 5 11 5 11 14 25 14 25 12 18 12 18 19 27 19 27 5 9 5 9 20 29 20 29 7 16 7 16 1 15 1 15 1 14 1 14 20 30 20 30 19 31 19 31 18 31 18 31 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 58.7207 -172.6819 -41.4278 102.4979 -22.7436 -149.4701 -64.7261 123.7177 -176.6675 11.7763 60.1514 -111.4048 -84.2524 40.2323 155.7461 -75.2314 48.1445 164.2015 6.2895 -174.0586 177.697 -2.6512 -0.343 179.9333 179.6604 -0.0633 0.2206 -179.8349 -179.7835 0.161 -0.1967 179.8415 179.8077 -0.1541 -179.2934 0.3294 0.4081 -179.9691 0.3491 -179.348 -179.3156 0.9873 -0.0073 179.8782 -179.9594 -0.074 -179.9018 0.1284 0.0373 -179.9325 179.4281 -0.193 -0.4462 179.9328 0.0569 -179.9864 179.9172 -0.126 179.3008 -0.3593 -1.0042 179.3357 0.4068 -179.5638 -179.9251 0.1043 -179.7945 0.1761 0.1684 -179.8611 0.013 -179.9811 179.9833 -0.0109 -0.0056 179.9635 -179.9618 0.0073 -0.0294 -179.9986 179.9647 -0.0044 -174.0177 -54.8993 66.0323 62.7444 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.61296099999976 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41ClP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.676822 0.000000 5.070205 1.631706 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9.308235 10.649727 5.247311 9.561511 8.131077 3.871589 4.740638 2.428819 2.797715 4.285255 6.113718 6.726176 4.748488 6.106120 1.421270 2.458799 0.000000 8.225243 9.371960 9.219536 10.850487 4.557739 9.487797 8.413089 4.287258 4.757073 2.826240 2.422467 3.872009 6.150494 7.026547 5.438930 6.678653 2.473057 1.419058 1.416355 0.000000 5.501520 2.821305 1.494841 3.436262 5.834815 4.114065 3.188255 5.802740 4.938778 6.999424 7.000444 5.800068 3.836761 3.715758 5.746805 4.787880 8.225440 8.210773 9.281442 9.281097 0.000000 6.190373 2.761168 3.793648 1.497900 8.490030 3.156850 3.906298 8.089719 7.327178 9.509590 9.691014 8.434240 5.941119 5.264876 7.636477 6.281629 10.712864 11.016311 11.933337 12.075037 4.589720 0.000000 6.206155 3.556904 2.508014 3.439681 7.353732 4.900048 4.093370 7.185654 6.414048 8.426506 8.501554 7.326063 5.270383 4.917473 6.957561 5.880046 9.601880 9.716735 10.698791 10.755718 1.530025 4.357549 0.000000 7.403727 3.388677 3.782840 2.511777 8.781724 3.670692 4.854299 8.898903 7.972707 10.260902 10.273900 8.915801 6.579870 6.142571 8.608362 7.302983 11.535269 11.539448 12.683806 12.691788 4.559010 1.530170 4.092986 0.000000 5.001008 2.842291 2.750433 4.520088 2.968559 3.024827 2.754453 3.463996 2.166862 4.529941 4.287519 2.902222 1.095814 2.202436 3.965846 3.447191 5.915100 5.525886 6.864915 6.709693 3.500519 5.580268 4.950609 6.014646 0.000000 2.896636 6.264483 6.770831 7.074972 5.794767 6.952057 4.623717 2.194230 3.455408 2.984546 4.306870 4.581219 3.963510 3.476492 1.093701 2.171886 3.230746 5.456772 4.647055 5.585760 6.646527 8.425835 7.768275 9.474031 5.059179 0.000000 5.634575 8.387917 8.624934 9.481682 5.793357 8.846779 6.942941 2.970459 4.296275 2.187394 3.459153 4.576745 5.446014 5.598386 3.213256 4.619479 1.095531 3.964760 2.186325 3.461018 8.508067 10.816567 9.799816 11.739032 6.421871 2.738057 0.000000 2.482527 2.373771 3.513695 2.454357 6.518958 3.546607 1.025470 4.793963 4.518785 6.278789 6.848237 5.952016 3.384748 2.085306 4.018638 2.610204 7.299880 8.249826 8.633493 9.051962 3.742219 3.807809 4.348327 4.950095 3.767543 4.691425 7.229599 0.000000 8.606548 8.572485 8.215783 10.204324 2.991408 8.496811 7.998047 4.530012 4.301244 3.462595 2.171131 2.913423 5.531342 6.734649 5.913465 6.844255 3.964234 1.095005 3.459559 2.198963 8.448464 11.305247 9.963165 11.709019 5.741800 6.434087 5.059697 8.818293 0.000000 8.094455 10.293446 10.327987 11.576791 6.336784 10.574965 9.040639 4.795851 5.774503 3.421634 3.893482 5.379820 7.127322 7.642210 5.500362 6.897005 2.179043 3.446494 1.095819 2.174629 10.249711 12.877164 11.635267 13.673312 7.918587 5.211565 2.507358 9.474999 4.361413 0.000000 9.312138 10.390070 10.183944 11.897838 5.311936 10.454446 9.481706 5.380891 5.795869 3.921154 3.419889 4.793839 7.180243 8.101880 6.528545 7.773708 3.458593 2.184088 2.177245 1.095058 10.246365 13.104875 11.724548 13.683310 7.677855 6.638078 4.355172 10.137170 2.539571 2.495647 0.000000 4.537130 2.938378 2.136319 3.542355 5.669866 4.359305 2.651875 5.019889 4.365788 6.265750 6.454293 5.400772 3.349362 2.997698 4.817770 3.868179 7.415756 7.718412 8.542252 8.679631 1.107053 4.907385 2.195332 5.187058 3.339651 5.653699 7.606237 3.121570 8.087057 9.466173 9.681165 0.000000 6.253053 3.633684 2.041205 4.467459 5.433660 4.700288 4.015138 5.896266 4.941136 6.924016 6.749965 5.544927 4.034632 4.254963 6.067462 5.314864 8.161438 7.847355 9.092745 8.961198 1.102740 5.537348 2.193009 5.337900 3.594686 6.991892 8.552643 4.684151 7.983310 10.077540 9.864996 1.797939 0.000000 6.331665 2.881840 4.177198 2.127298 8.332362 2.735704 4.043375 8.026859 7.242320 9.411182 9.556185 8.300790 5.891854 5.299085 7.629773 6.326579 10.617924 10.857028 11.810083 11.923012 5.211646 1.105853 5.227517 2.189118 5.507574 8.431757 10.748050 4.021115 11.125436 12.757566 12.938380 5.487407 6.102045 0.000000 6.281281 3.624988 4.676578 2.044995 9.405243 4.154246 4.442314 8.682865 8.055606 10.138954 10.441466 9.254954 6.692246 5.837135 8.073939 6.678852 11.273680 11.797084 12.548691 12.789969 5.253073 1.102087 4.818438 2.197417 6.456278 8.763153 11.280818 4.093142 12.152840 13.449801 13.841524 5.458804 6.266968 1.804614 0.000000 6.519586 4.543540 3.454584 4.387277 7.829133 5.941296 4.806368 7.509864 6.857858 8.685143 8.809908 7.743751 5.850732 5.481737 7.252113 6.270622 9.778612 9.983973 10.854178 10.951690 2.167007 5.349665 1.106465 5.098864 5.643582 7.979562 9.937396 4.985096 10.258688 11.745420 11.901114 2.548427 2.526835 6.261409 5.690999 0.000000 7.184346 3.922797 2.734840 3.812531 7.703489 5.023520 4.827674 7.967830 7.060686 9.170871 9.109613 7.843052 5.888379 5.692726 7.849410 6.777825 10.402896 10.276446 11.444907 11.394246 2.177964 4.401055 1.103613 3.753301 5.385392 8.714808 10.673939 5.156626 10.420347 12.416471 12.331204 3.108684 2.540849 5.261810 4.942037 1.790301 0.000000 5.763479 3.324741 2.831901 2.710537 7.883905 4.742893 3.795012 7.351561 6.682578 8.690993 8.900272 7.752428 5.458193 4.843048 6.937120 5.726080 9.832835 10.184541 11.015923 11.178428 2.186496 3.617816 1.103312 3.574425 5.238173 7.688609 9.934892 3.817111 10.506933 11.927660 12.188293 2.537823 3.111627 4.576283 3.903367 1.793691 1.794056 0.000000 8.316078 4.378049 4.839802 3.458973 9.697142 4.412309 5.844778 9.896131 8.960494 11.254213 11.247841 9.875510 7.571056 7.140470 9.598297 8.284680 12.530792 12.499954 13.674764 13.666892 5.648630 2.166961 5.114055 1.106106 6.978944 10.452014 12.733084 5.889225 12.642081 14.666590 14.650580 6.292686 6.390963 2.541029 2.538526 6.079019 4.678253 4.579456 0.000000 7.508261 3.771873 3.822459 2.753693 9.095101 4.402270 5.083323 9.123121 8.237674 10.490651 10.536138 9.202206 6.859044 6.373640 8.792949 7.482466 11.744004 11.806404 12.904423 12.938536 4.245335 2.185049 3.442188 1.103493 6.338088 9.630565 11.922576 5.123979 11.993807 13.881176 13.933976 4.917522 5.018287 3.108714 2.551941 4.338469 3.038649 2.903129 1.791524 0.000000 7.561335 3.093999 3.239152 2.829371 8.015758 3.123707 4.759528 8.526388 7.473444 9.815592 9.689561 8.274064 6.110181 5.908219 8.407611 7.188740 11.140796 10.898040 12.213772 12.111331 4.236495 2.185432 4.033362 1.104204 5.402546 9.348199 11.441921 5.080279 10.984199 13.236858 13.066911 4.984982 4.856769 2.523844 3.113954 5.098964 3.578820 3.789172 1.786768 1.795464 0.000000 0.3999788 0.1007409 0.0891576 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= 278 278 278 278 278 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 87289 LenC2= 13951 LenP2D= 42213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.97D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1812.83823755457 -1811.92738476732 0.910852787252 -1812.87681341023 -0.949428642911 -1813.31755596196 -0.440742551727 -1813.39869902439 -0.081143062434 -1813.47138337520 -0.072684350812 -1813.47541717545 -0.004033800248 -1813.47729608431 -0.001878908864 -1813.47758922680 -0.000293142482 -1813.47761609329 -0.000026866490 -1813.47762267480 -0.000006581511 -1813.47752473482 0.000097939976 -1813.47752448626 0.000000248563 -1813.47752518791 -0.000000701655 -1813.47752536873 -0.000000180816 -1813.47752542623 -0.000000057497 -1813.47752542885 -0.000000002628 -1813.47752542907 -0.000000000215 -1813.47752542899 0.000000000075 -1813.47752542903 -0.000000000033 -1813.47752543 20 1.807899264410e+03 -8.952145127998e+03 2.987914459220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.96802740e-01 1.59547330e+00 -1.44989424e+00 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 17 15 8 8 8 8 7 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 -0.024066239 0.027831846 -0.030777217 0.008118190 0.062648776 -0.078050758 0.002190470 -0.028382924 -0.011764056 -0.019104525 0.011054326 -0.008018168 -0.021803890 -0.060034136 0.061487059 0.030029167 -0.053305885 0.111137331 -0.000392423 0.007142253 -0.002605837 0.004201177 -0.012026653 0.012798227 0.022580003 0.003564946 -0.003121289 -0.012508127 -0.007517190 0.007038870 -0.008970690 0.006810473 -0.007887687 0.016386217 0.057093187 -0.058674047 -0.018403932 -0.003529968 0.002751261 -0.003590769 -0.005854776 0.006803174 -0.000968597 0.004995565 -0.004359460 0.019704106 -0.016465364 0.018903297 0.006500620 0.005116275 -0.004799643 0.008566014 -0.006653698 0.007630094 0.005728655 0.010165910 -0.010237858 0.006973803 -0.009344055 0.010259089 0.002225068 -0.016535330 -0.020580908 -0.019145559 0.016535027 0.002290374 -0.011717313 0.006172467 -0.003341641 0.000488484 -0.010956297 0.010777837 0.000563040 0.003619211 -0.003645288 0.000298866 0.002138944 -0.002411353 0.000259882 0.004181629 -0.004362456 0.001371191 -0.009120016 0.005109937 -0.000484678 -0.002181199 0.002248399 0.003441572 0.001043401 -0.000854940 0.004346192 -0.000611036 0.000935697 0.000502134 0.001529530 -0.000698383 -0.001864888 0.008346194 -0.003919247 -0.000618648 0.000160431 0.002019814 0.001271810 -0.000432603 0.008189636 0.001491337 -0.000869824 -0.007304286 0.000153148 -0.003755636 0.000440067 0.002354698 0.000325867 -0.000053831 -0.004165950 0.004294999 0.003223268 -0.003022958 0.000318198 -0.004594432 0.001083343 0.002487134 -0.001980645 0.111137331 0.020316385 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1813.52117266180 -1813.52122240499 -0.000049743193 -1813.52133105672 -0.000108651728 -1813.52131812512 0.000012931596 -1813.52133248139 -0.000014356271 -1813.52133274497 -0.000000263582 -1813.52133292375 -0.000000178772 -1813.52133293540 -0.000000011657 -1813.52133293593 -0.000000000528 -1813.52133293604 -0.000000000106 -1813.52133293603 0.000000000010 -1813.52133293606 -0.000000000030 -1813.52133294 12 1.806231137936e+03 -8.863322231261e+03 2.944501253652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902825462. IVT= 274412 IEndB= 274412 NGot= 939524096 MDV= 49019575 LenX= 49019575 LenY= 48935034 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= 42195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 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 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 V -100.728852 -76.521238 -18.803096 -18.798680 -18.765810 -18.752336 -14.048569 -9.996648 -9.989809 -9.987930 -9.966228 -9.965679 -9.939608 -9.936796 -9.936101 -9.932986 -9.929558 -9.928283 -9.925900 -9.925390 -9.922817 -9.922680 -9.898526 -9.898427 -9.207775 -7.033267 -7.019903 -7.019653 -6.490242 -4.707050 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57.388875 57.393695 57.405325 57.387594 57.384275 80.071431 105.850874 105.847766 105.843014 105.842017 431.475918 561.979304 1.806231137936D+03 PT9227.600S Fri Mar 2 03:08:53 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl P O O O O N 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 -0.003892 1.471607 -0.471216 -0.551352 -0.104761 -0.607290 -0.888046 0.345109 0.219719 0.279503 0.212567 -0.296549 -0.563231 0.728984 -0.421774 -0.496289 -0.404027 -0.426432 -0.224495 -0.235233 -0.270106 -0.258591 -0.655416 -0.672218 0.344830 0.267817 0.249132 0.348455 0.278893 0.233181 0.238195 0.218552 0.229995 0.225354 0.221554 0.214496 0.234147 0.257384 0.221521 0.231200 0.278724 0.00000 -18.75234 -14.04857 -9.99665 -9.98981 -9.98793 -9.96623 -9.96568 -9.93961 -9.93680 -9.93610 -9.93299 -9.92956 -9.92828 -9.92590 -9.92539 -9.92282 -9.92268 -9.89853 -9.89843 -9.20778 -7.03327 -7.01990 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6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74384 1.22401 0.97483 1.00984 1.08846 0.93296 1.79838 1.78923 1.79979 0.22747 0.22848 0.22793 0.86919 0.74982 0.88143 0.86989 0.71023 0.92138 0.74224 1.22733 0.95405 1.02678 1.03802 0.22107 1.82853 1.82794 1.83225 0.16579 0.16617 0.16399 0.54459 0.53392 0.59660 0.33337 0.28908 0.12124 1.13247 0.85933 0.94130 0.95457 1.29480 1.08547 1.01018 0.52391 0.39907 0.28407 1.13245 0.85937 0.93814 0.95626 0.99538 1.22743 1.17127 0.30619 0.49430 0.46007 1.13255 0.85910 0.98062 0.86305 1.33055 1.05787 0.96910 0.39143 0.24357 0.31734 1.13274 0.85899 0.96920 1.01085 1.18111 1.19820 0.93025 0.48278 0.47362 0.33352 1.15911 0.83116 0.79374 0.88421 0.94520 1.02712 1.14766 0.23903 0.37893 0.49358 1.17430 0.81374 0.75029 0.45941 0.90728 0.89755 0.81539 -0.13214 -0.13149 0.13059 1.17432 0.81367 0.74782 0.49828 0.92675 0.88255 0.80764 -0.11765 -0.10948 0.14303 1.17435 0.81373 0.75461 0.44765 0.91486 0.89390 0.79644 -0.10883 -0.10576 0.13811 1.17432 0.81374 0.74970 0.47166 0.91624 0.88976 0.81276 -0.02961 -0.15830 0.14271 1.17460 0.81362 0.78944 0.35083 0.92266 0.83775 0.71538 0.41474 0.12988 0.16270 1.17430 0.81390 0.74654 0.61454 0.93549 0.89562 0.80417 0.14747 0.20165 0.21941 1.17436 0.81400 0.76278 0.26307 0.82323 0.91162 0.83854 -0.10004 -0.29508 0.06763 1.17432 0.81399 0.74772 0.55135 0.89920 0.91937 0.81315 0.12055 0.16689 0.21310 1.17444 0.81388 0.73646 0.74802 0.90811 0.78000 0.85246 0.19541 -0.00322 0.20445 1.17436 0.81404 0.74944 0.55815 0.91151 0.90993 0.79897 0.03185 0.21253 0.23337 1.17439 0.81398 0.75478 0.58086 0.91695 0.91753 0.77324 0.06485 0.20695 0.21248 1.17445 0.81411 0.75946 0.52557 0.93132 0.88652 0.77191 0.09836 0.05527 0.20021 1.17441 0.81415 0.75536 0.52910 0.93499 0.88276 0.78520 0.12003 0.04206 0.19441 1.17446 0.81418 0.75137 0.60632 0.92915 0.97979 0.65671 0.10349 0.18926 0.03635 1.17447 0.81424 0.75142 0.60304 0.73904 0.93653 0.88700 0.07260 0.12188 0.15661 1.17423 0.81439 0.72725 0.68050 0.87337 0.93872 0.90788 0.12838 0.23170 0.17989 1.17423 0.81442 0.72792 0.67876 0.91288 0.87575 0.93215 0.18991 0.13183 0.21309 0.50626 0.17078 0.51091 0.21931 0.51545 0.23867 0.47460 0.15910 0.51222 0.20727 0.51515 0.25333 0.51481 0.24826 0.51366 0.26044 0.51340 0.25040 0.51103 0.24542 0.51453 0.25762 0.50644 0.27896 0.50811 0.26157 0.50786 0.24923 0.50626 0.27395 0.50912 0.26587 0.50758 0.23674 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 Cl P O O O O N 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 -0.047180 1.387026 -0.485165 -0.540845 -0.145183 -0.571254 -0.899742 0.315083 0.233069 0.280939 0.217003 -0.311608 -0.553095 0.739883 -0.419652 -0.410012 -0.394135 -0.416013 -0.217176 -0.232488 -0.241080 -0.256837 -0.656291 -0.650934 0.322958 0.269775 0.245879 0.366304 0.280513 0.231519 0.236929 0.225904 0.236198 0.243554 0.227843 0.214599 0.230315 0.242908 0.219792 0.225018 0.255682 0.00000 -1.40169907e-01 1.10516880e+00 -1.85581232e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3563 2.8091 -4.7170 5.5016 -109.1463 -157.6266 -161.7153 2.6807 3.6049 5.9092 33.6831 -14.7972 -18.8859 2.6807 3.6049 5.9092 105.8019 -102.5579 11.0266 44.5801 -16.2436 5.9281 32.6178 -40.6250 -6.0006 -32.2640 -10161.3184 -2347.5922 -1187.3591 -101.4438 -205.0316 51.1011 257.7960 69.4481 273.9618 -2354.4543 -2340.5165 -576.7689 55.4131 -21.8831 30.4434 0 -1813.5213329 4.657E-9 3.715E-5 25.0425941,-11.0013798,-14.0412143,1.9930018,2.6801449,4.3933495 C01 [X(C17H17Cl1N1O4P1)] -0.1401699 1.1051688 -1.8558123 @ 0.000015830 -0.000035516 0.000006293 -0.000010387 -0.000018062 -0.000145790 -0.000157164 0.000117116 -0.000045758 0.000039410 -0.000118194 0.000088537 -0.000027678 -0.000096747 0.000050560 0.000026391 0.000004614 0.000073625 -0.000037247 0.000021364 -0.000022962 -0.000002610 0.000002307 -0.000003276 0.000013919 -0.000027737 0.000012135 -0.000007689 -0.000004280 -0.000004746 -0.000007565 -0.000002096 0.000012811 0.000026895 0.000131700 -0.000051342 -0.000003180 0.000002862 -0.000006559 0.000021574 -0.000009869 0.000022384 -0.000003263 -0.000006785 0.000008164 -0.000021522 0.000046020 -0.000022103 0.000008653 -0.000000192 0.000000474 0.000011451 0.000001681 0.000014728 -0.000006440 0.000004293 0.000005442 -0.000004157 -0.000005575 0.000010827 0.000116897 -0.000036863 0.000087397 0.000045632 0.000038392 -0.000067615 -0.000019554 -0.000017414 -0.000006727 -0.000025247 -0.000009663 0.000004250 0.000000335 0.000002810 0.000004071 0.000004126 -0.000004363 -0.000004974 0.000001687 -0.000001523 0.000002144 0.000006101 -0.000003298 -0.000006076 -0.000007104 0.000003565 0.000009385 0.000001019 -0.000000750 0.000005450 0.000000009 0.000004057 0.000008293 -0.000015605 0.000002811 -0.000014180 0.000002252 0.000004712 -0.000001672 -0.000001937 0.000002290 -0.000002867 -0.000003814 0.000000334 0.000001256 -0.000007172 -0.000006069 -0.000002163 0.000004587 0.000000388 0.000004218 0.000011683 0.000006476 -0.000002657 0.000000946 -0.000004934 -0.000017755 0.000013451 0.000003340 -0.000009043 -0.000003511 0.000008796 0.000005817 348.61296099999976 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41ClP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000267866 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H17ClNO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.61296099999976 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41ClP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4220.inp" -scrdir="/scratch/" chk=000267866-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 000267866 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 35 31 16 16 16 16 14 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 34.9688527 30.9737634 15.9949146 15.9949146 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 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 1 0 0 0 0 2 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 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| 0.000291 0.000064 0.131009 0.026085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154022e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2299.0685583801 290 668 290 95 95 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 41 41 41 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 0 348.61296099999976 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41ClP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.724297 0.000000 5.617117 1.727177 0.000000 4.892522 1.735217 2.835083 0.000000 7.035775 5.789992 5.367299 7.484234 0.000000 5.710079 1.584088 2.711279 2.813564 5.661505 0.000000 3.017022 1.747024 2.765147 2.545424 5.568951 2.892721 0.000000 4.091450 5.520850 5.723743 6.785954 3.605983 5.963023 4.259947 0.000000 4.594706 4.623884 4.659040 6.102767 2.484598 4.923743 3.737330 1.426619 0.000000 5.425395 6.884046 6.947807 8.227612 3.609931 7.199856 5.720863 1.484962 2.367215 0.000000 6.448202 6.970561 6.828998 8.490283 2.483591 7.102089 6.118827 2.361893 2.392510 1.428799 0.000000 6.085192 5.693549 5.474034 7.299959 1.260514 5.757889 5.097309 2.387231 1.509577 2.389922 1.504489 0.000000 4.122509 3.227084 3.381630 4.731157 3.148252 3.640861 2.482958 2.476486 1.397467 3.705740 3.764013 2.621054 0.000000 2.799270 2.823859 3.427599 3.935340 4.557684 3.621800 1.405256 2.855601 2.433986 4.316225 4.773336 3.884873 1.428982 0.000000 2.789772 5.320827 5.772867 6.287959 4.872797 5.971172 3.766347 1.404003 2.445385 2.636491 3.742454 3.715893 2.870319 2.499639 0.000000 1.830736 4.115331 4.756922 4.923420 5.213958 4.925971 2.451910 2.409394 2.763989 3.853542 4.712813 4.256750 2.440733 1.424780 1.410168 0.000000 6.037637 8.155835 8.269402 9.404054 4.881236 8.510815 6.864867 2.637561 3.748270 1.405609 2.455038 3.721589 5.041232 5.469460 3.353909 4.734880 0.000000 7.790274 8.285127 8.050981 9.844354 3.162051 8.327368 7.507613 3.702063 3.771637 2.472955 1.402788 2.626642 5.114380 6.172507 5.036273 6.089578 2.869348 0.000000 7.456691 9.309426 9.308235 10.649727 5.247311 9.561511 8.131078 3.871590 4.740638 2.428820 2.797715 4.285254 6.113718 6.726177 4.748488 6.106121 1.421269 2.458799 0.000000 8.225242 9.371959 9.219535 10.850486 4.557739 9.487796 8.413089 4.287258 4.757072 2.826240 2.422466 3.872009 6.150493 7.026547 5.438930 6.678653 2.473056 1.419057 1.416354 0.000000 5.501520 2.821305 1.494841 3.436262 5.834815 4.114065 3.188254 5.802740 4.938778 6.999423 7.000444 5.800067 3.836761 3.715757 5.746804 4.787880 8.225439 8.210773 9.281442 9.281097 0.000000 6.190373 2.761168 3.793648 1.497900 8.490030 3.156850 3.906298 8.089719 7.327178 9.509589 9.691013 8.434240 5.941120 5.264875 7.636477 6.281629 10.712864 11.016311 11.933337 12.075036 4.589720 0.000000 6.206155 3.556903 2.508014 3.439681 7.353732 4.900048 4.093369 7.185653 6.414048 8.426506 8.501553 7.326063 5.270383 4.917472 6.957560 5.880045 9.601880 9.716736 10.698791 10.755717 1.530025 4.357548 0.000000 7.403728 3.388678 3.782840 2.511778 8.781725 3.670693 4.854299 8.898903 7.972707 10.260902 10.273900 8.915801 6.579871 6.142571 8.608362 7.302983 11.535269 11.539448 12.683807 12.691788 4.559010 1.530170 4.092985 0.000000 5.001008 2.842292 2.750433 4.520088 2.968559 3.024827 2.754453 3.463995 2.166862 4.529940 4.287519 2.902222 1.095814 2.202436 3.965846 3.447191 5.915099 5.525886 6.864915 6.709693 3.500519 5.580269 4.950609 6.014646 0.000000 2.896635 6.264483 6.770831 7.074971 5.794767 6.952057 4.623717 2.194231 3.455409 2.984547 4.306870 4.581220 3.963510 3.476493 1.093701 2.171886 3.230747 5.456772 4.647056 5.585760 6.646527 8.425835 7.768275 9.474031 5.059179 0.000000 5.634575 8.387916 8.624933 9.481681 5.793356 8.846778 6.942941 2.970459 4.296275 2.187394 3.459152 4.576744 5.446013 5.598386 3.213255 4.619478 1.095532 3.964760 2.186325 3.461017 8.508066 10.816567 9.799816 11.739032 6.421871 2.738057 0.000000 2.482528 2.373770 3.513694 2.454357 6.518957 3.546607 1.025469 4.793962 4.518785 6.278788 6.848236 5.952016 3.384748 2.085306 4.018637 2.610203 7.299880 8.249826 8.633492 9.051961 3.742218 3.807809 4.348327 4.950095 3.767543 4.691424 7.229598 0.000000 8.606547 8.572484 8.215782 10.204323 2.991408 8.496810 7.998047 4.530012 4.301243 3.462595 2.171130 2.913423 5.531341 6.734649 5.913465 6.844254 3.964233 1.095005 3.459559 2.198963 8.448463 11.305247 9.963164 11.709018 5.741799 6.434087 5.059697 8.818291 0.000000 8.094455 10.293446 10.327986 11.576790 6.336783 10.574965 9.040639 4.795852 5.774503 3.421634 3.893482 5.379819 7.127322 7.642211 5.500362 6.897005 2.179043 3.446494 1.095818 2.174629 10.249710 12.877163 11.635267 13.673312 7.918586 5.211565 2.507358 9.474998 4.361413 0.000000 9.312138 10.390071 10.183944 11.897839 5.311936 10.454446 9.481706 5.380891 5.795869 3.921154 3.419889 4.793839 7.180243 8.101881 6.528546 7.773708 3.458592 2.184087 2.177245 1.095059 10.246365 13.104875 11.724549 13.683311 7.677855 6.638079 4.355173 10.137170 2.539571 2.495647 0.000000 4.537130 2.938378 2.136319 3.542355 5.669866 4.359305 2.651875 5.019888 4.365788 6.265750 6.454293 5.400772 3.349362 2.997697 4.817770 3.868179 7.415756 7.718413 8.542252 8.679631 1.107053 4.907385 2.195332 5.187058 3.339652 5.653698 7.606237 3.121570 8.087056 9.466173 9.681165 0.000000 6.253054 3.633684 2.041205 4.467460 5.433660 4.700289 4.015138 5.896266 4.941136 6.924017 6.749966 5.544928 4.034633 4.254963 6.067462 5.314864 8.161439 7.847355 9.092745 8.961199 1.102740 5.537348 2.193009 5.337900 3.594687 6.991892 8.552644 4.684151 7.983310 10.077540 9.864997 1.797939 0.000000 6.331665 2.881840 4.177198 2.127298 8.332362 2.735704 4.043374 8.026859 7.242320 9.411181 9.556184 8.300790 5.891854 5.299084 7.629772 6.326578 10.617924 10.857028 11.810082 11.923011 5.211646 1.105854 5.227516 2.189119 5.507574 8.431757 10.748049 4.021114 11.125435 12.757565 12.938380 5.487407 6.102045 0.000000 6.281281 3.624988 4.676577 2.044995 9.405242 4.154246 4.442313 8.682864 8.055606 10.138953 10.441465 9.254954 6.692246 5.837134 8.073939 6.678851 11.273680 11.797084 12.548690 12.789968 5.253073 1.102087 4.818437 2.197418 6.456278 8.763152 11.280817 4.093142 12.152839 13.449801 13.841523 5.458804 6.266968 1.804614 0.000000 6.519586 4.543540 3.454584 4.387277 7.829132 5.941296 4.806367 7.509864 6.857858 8.685142 8.809908 7.743751 5.850732 5.481736 7.252112 6.270622 9.778612 9.983972 10.854178 10.951689 2.167007 5.349665 1.106466 5.098863 5.643582 7.979562 9.937395 4.985096 10.258687 11.745420 11.901114 2.548427 2.526835 6.261409 5.690999 0.000000 7.184346 3.922797 2.734840 3.812531 7.703488 5.023520 4.827673 7.967830 7.060685 9.170870 9.109612 7.843051 5.888379 5.692725 7.849410 6.777825 10.402896 10.276445 11.444906 11.394245 2.177964 4.401054 1.103613 3.753300 5.385392 8.714808 10.673938 5.156626 10.420346 12.416471 12.331204 3.108684 2.540848 5.261810 4.942037 1.790301 0.000000 5.763479 3.324741 2.831901 2.710537 7.883905 4.742894 3.795012 7.351561 6.682578 8.690993 8.900272 7.752428 5.458194 4.843047 6.937120 5.726080 9.832835 10.184542 11.015923 11.178427 2.186496 3.617817 1.103312 3.574425 5.238173 7.688609 9.934892 3.817112 10.506932 11.927660 12.188294 2.537823 3.111627 4.576283 3.903367 1.793690 1.794056 0.000000 8.316078 4.378050 4.839802 3.458974 9.697143 4.412309 5.844778 9.896130 8.960495 11.254213 11.247841 9.875510 7.571057 7.140469 9.598297 8.284680 12.530792 12.499955 13.674765 13.666892 5.648630 2.166961 5.114055 1.106107 6.978945 10.452014 12.733084 5.889225 12.642081 14.666590 14.650581 6.292686 6.390963 2.541030 2.538526 6.079019 4.678254 4.579457 0.000000 7.508261 3.771873 3.822459 2.753693 9.095101 4.402271 5.083323 9.123120 8.237674 10.490650 10.536138 9.202206 6.859045 6.373639 8.792949 7.482466 11.744004 11.806404 12.904423 12.938535 4.245335 2.185049 3.442188 1.103492 6.338088 9.630565 11.922575 5.123979 11.993807 13.881176 13.933976 4.917522 5.018287 3.108714 2.551941 4.338469 3.038650 2.903129 1.791524 0.000000 7.561336 3.093999 3.239153 2.829372 8.015758 3.123708 4.759528 8.526388 7.473444 9.815591 9.689561 8.274064 6.110182 5.908219 8.407612 7.188740 11.140797 10.898040 12.213772 12.111330 4.236495 2.185432 4.033362 1.104204 5.402547 9.348199 11.441920 5.080279 10.984198 13.236858 13.066912 4.984982 4.856769 2.523845 3.113953 5.098964 3.578820 3.789172 1.786769 1.795464 0.000000 C17H17ClNO4P 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 0 348.61296099999976 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,15,13,10,11,8,9,16,14,12,1,7,5,6,3,4,2/E:(1,2)(3,4)(22,23)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,21.1,24.4/rA:41ClP4OOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s2;s2;;s2;s2;;s8;s8;s10;s5s9s11;s9;s7s13;s8;s1s14s15;s10;s11;s17;s18s19;s3;s4;s21;s22;s13;s15;s17;s7;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3999788 0.1007409 0.0891576 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= 87289 LenC2= 13951 LenP2D= 42213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 1.97D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 277 277 277 277 277 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1812.88516589272 -1811.69707251649 1.188093376235 -1812.79939557037 -1.102323053886 -1810.42252212643 2.376873443945 -1813.46516527014 -3.042643143714 -1813.48080801505 -0.015642744908 -1813.51838358156 -0.037575566505 -1813.52029022740 -0.001906645846 -1813.52100375729 -0.000713529887 -1813.52112769704 -0.000123939755 -1813.52116912084 -0.000041423791 -1813.52117667879 -0.000007557959 -1813.52126267560 -0.000085996808 -1813.52126046952 0.000002206081 -1813.52126353434 -0.000003064821 -1813.52126346975 0.000000064592 -1813.52126359446 -0.000000124712 -1813.52126360180 -0.000000007341 -1813.52126360180 -0.000000000003 -1813.52126360198 -0.000000000178 -1813.52126360194 0.000000000042 -1813.52126360 21 1.806231334659e+03 -8.863322715289e+03 2.944501558648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902825938. IVT= 274888 IEndB= 274888 NGot= 939524096 MDV= 49019099 LenX= 49019099 LenY= 48934558 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= 42195 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902563423. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 9.89D+02 1.97D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.04D+02 2.49D+00. 123 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.16D+00 1.14D-01. 123 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.07D-03 3.20D-03. 96 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 2.48D-07 3.51D-05. 18 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 3.79D-11 7.88D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 8.19D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 609 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.040 19.681 243.391 -10.440 9.233 140.454 676.916 37.558 569.098 -27.028 47.159 239.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4589.600S Fri Mar 2 03:28:13 2018 -100.72885 -76.52123 -18.80307 -18.79866 -18.76581 -18.75232 -14.04856 -9.99665 -9.98981 -9.98793 -9.96622 -9.96568 -9.93960 -9.93679 -9.93611 -9.93298 -9.92956 -9.92829 -9.92591 -9.92540 -9.92282 -9.92269 -9.89854 -9.89843 -9.20777 -7.03327 -7.01990 -7.01965 -6.49023 -4.70704 -4.70611 -4.70593 -0.97736 -0.95677 -0.93817 -0.89107 -0.87704 -0.82735 -0.80852 -0.78017 -0.73522 -0.71144 -0.70192 -0.69499 -0.69242 -0.66832 -0.62308 -0.60949 -0.58867 -0.57554 -0.56426 -0.54603 -0.53415 -0.52652 -0.49132 -0.47786 -0.46870 -0.46556 -0.44272 -0.43541 -0.43117 -0.42138 -0.41834 -0.41155 -0.40727 -0.40239 -0.39970 -0.39566 -0.38487 -0.37971 -0.37567 -0.36993 -0.36611 -0.35368 -0.35085 -0.34268 -0.34100 -0.33365 -0.33197 -0.32887 -0.31784 -0.31550 -0.30839 -0.30589 -0.29804 -0.29439 -0.27013 -0.26037 -0.25515 -0.24739 -0.24648 -0.24526 -0.24335 -0.21205 -0.19981 -0.12462 -0.07864 -0.05503 -0.04957 -0.03869 -0.01988 -0.00001 0.00061 0.02711 0.05150 0.07554 0.08022 0.08320 0.08658 0.09815 0.10010 0.10139 0.10226 0.10515 0.11489 0.11605 0.12512 0.12799 0.13587 0.13819 0.14571 0.15247 0.15879 0.16001 0.16563 0.17369 0.17714 0.18458 0.18873 0.19040 0.19275 0.19767 0.20528 0.21542 0.22604 0.22647 0.24197 0.24621 0.24815 0.25978 0.26266 0.26506 0.27094 0.27169 0.27407 0.27710 0.28149 0.28850 0.29624 0.29993 0.30439 0.30986 0.31680 0.32162 0.33240 0.33765 0.34061 0.34879 0.35036 0.35593 0.36041 0.36520 0.36634 0.37514 0.37942 0.38265 0.38973 0.39463 0.39816 0.40378 0.40785 0.41380 0.42247 0.42979 0.43555 0.44593 0.46365 0.46450 0.47714 0.48735 0.49681 0.50927 0.51196 0.52415 0.53171 0.53566 0.54604 0.55577 0.57269 0.58049 0.58687 0.59197 0.60020 0.62428 0.62588 0.63619 0.65465 0.66464 0.67685 0.67861 0.68989 0.70911 0.73475 0.74703 0.75669 0.76376 0.77924 0.78434 0.78933 0.79949 0.81430 0.82653 0.83802 0.85506 0.86883 0.87263 0.87656 0.89512 0.90152 0.92461 0.93412 0.93866 0.95741 0.95867 0.97356 0.98145 0.99701 1.00966 1.03622 1.03810 1.04693 1.06074 1.07388 1.07825 1.09280 1.10932 1.11979 1.12579 1.13378 1.14015 1.15266 1.16458 1.17950 1.18047 1.20369 1.21702 1.23824 1.24803 1.27269 1.30147 1.36142 1.41902 1.45405 1.47069 1.54721 1.56696 1.70791 1.74372 4.65393 4.70188 4.81269 5.85409 5.89085 5.90747 6.25361 8.83092 22.22317 22.42469 22.46455 22.48192 22.48838 22.56497 22.58717 22.59588 22.60223 22.61881 22.62309 22.66653 22.69269 22.71577 22.73378 22.77518 22.80291 31.51523 41.44289 41.48277 41.53592 41.54860 166.61556 217.73754 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 Cl P O O O O N 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 -0.047239 1.387451 -0.485347 -0.540959 -0.145189 -0.571274 -0.899706 0.315223 0.233070 0.280926 0.216840 -0.311648 -0.553100 0.739718 -0.419711 -0.409910 -0.394130 -0.416046 -0.217149 -0.232446 -0.241111 -0.256710 -0.656245 -0.650988 0.322982 0.269776 0.245910 0.366302 0.280553 0.231526 0.236924 0.225914 0.236182 0.243521 0.227816 0.214619 0.230318 0.242849 0.219800 0.225018 0.255672 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 24 Cl P O O O O N C C C C C C C C C C C C C C C C C -0.047239 1.387451 -0.485347 -0.540959 -0.145189 -0.571274 -0.533405 0.315223 0.233070 0.280926 0.216840 -0.311648 -0.230118 0.739718 -0.149935 -0.409910 -0.148220 -0.135494 0.014377 0.004478 0.220986 0.214627 0.031541 0.049501 0.00000 1.37673367e-01 1.67082593e+00 1.36902205e+00 4.01040258e+02 1.96813415e+01 2.43391266e+02 -1.04400461e+01 9.23257030e+00 1.40453837e+02 -11.4224 -5.1217 0.0005 0.0014 0.0017 4.3947 11.4788 22.7177 25.9889 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9907 21.9009 25.8794 39.1061 49.2020 64.5249 72.5416 78.1960 93.5852 132.3030 138.4704 148.7833 154.9684 164.5331 179.3752 204.2609 221.3350 236.1763 252.6311 261.2055 262.7332 301.7693 320.6352 337.1775 362.1803 390.1310 419.8070 427.5176 431.7519 433.1203 441.1664 490.8942 496.6472 531.2369 572.4542 593.1306 602.9395 612.8489 630.2713 656.9186 670.9823 704.7179 719.0989 743.4082 750.1939 778.1330 800.9716 803.1607 817.6206 828.6488 858.6235 863.4785 875.9942 883.0494 896.5699 921.8954 968.1139 987.6830 996.3605 1003.9046 1011.6692 1019.2652 1031.8401 1066.9098 1079.4707 1091.6683 1094.5355 1118.4305 1140.6704 1145.4979 1166.1107 1185.4391 1195.4743 1238.4543 1268.6161 1273.1168 1281.2240 1300.0713 1329.7204 1349.6675 1356.4759 1382.2362 1388.9253 1394.4818 1405.5650 1443.7271 1448.3731 1457.8972 1460.5772 1461.6932 1465.5079 1467.9592 1479.1168 1484.8748 1487.3275 1584.1555 1599.5906 1604.7406 1626.0099 1640.5960 2988.2371 2988.7235 3003.1128 3015.7822 3078.4984 3080.6957 3084.6724 3088.0767 3109.9675 3111.1621 3129.2377 3141.7904 3142.0551 3152.1951 3161.1524 3167.8340 3505.5047 3.1072 5.4403 4.0491 3.9492 3.4962 3.8307 4.1695 6.2342 4.4879 5.7719 5.8229 5.6366 5.5952 3.0607 5.9291 1.8728 5.8381 2.3698 1.8591 3.8994 2.3194 8.4374 5.4046 6.1698 5.2113 4.4245 3.7963 4.7289 3.6524 3.1681 7.5595 4.2806 5.4969 6.7313 2.9510 4.3216 4.0492 4.9973 2.6902 6.2061 7.5121 4.6200 6.5462 5.8248 1.6702 2.2957 1.1264 1.1203 7.0075 2.7261 3.5986 4.0533 5.0522 1.4484 1.5410 1.8338 1.4714 3.5557 1.3606 4.6675 2.9307 3.1157 2.2229 13.1232 2.6029 2.2249 2.1571 2.5036 1.5260 1.5702 1.3144 2.0063 2.2550 1.4331 1.1207 1.1143 1.7103 2.1015 3.2935 1.2207 1.2309 3.9505 1.2351 1.2267 2.1855 3.4047 2.6916 1.0781 1.3127 1.4734 1.0656 1.4117 1.0600 4.3722 1.0544 7.9708 7.1402 8.1841 7.9432 10.5673 1.0360 1.0362 1.0624 1.0615 1.1022 1.1010 1.0975 1.0987 1.1032 1.1049 1.0863 1.0902 1.0929 1.0947 1.0931 1.1003 1.0750 0.0001 0.0015 0.0016 0.0036 0.0050 0.0094 0.0129 0.0225 0.0232 0.0595 0.0658 0.0735 0.0792 0.0488 0.1124 0.0460 0.1685 0.0779 0.0699 0.1568 0.0943 0.4527 0.3274 0.4133 0.4028 0.3968 0.3942 0.5092 0.4011 0.3502 0.8669 0.6078 0.7989 1.1192 0.5698 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